Daily Papers

The synergy between symbolic knowledge, often represented by Knowledge Graphs (KGs), and the generative capabilities of neural networks is central to advancing neurosymbolic AI. A primary bottleneck in realizing this potential is the difficulty of automating KG construction, which faces challenges related to output reliability, consistency, and verifiability. These issues can manifest as structural inconsistencies within the generated graphs, such as the formation of disconnected isolated islands of data or the inaccurate conflation of abstract classes with specific instances. To address these challenges, we propose HyDRA, a Hybrid-Driven Reasoning Architecture designed for verifiable KG automation. Given a domain or an initial set of documents, HyDRA first constructs an ontology via a panel of collaborative neurosymbolic agents. These agents collaboratively agree on a set of competency questions (CQs) that define the scope and requirements the ontology must be able to answer. Given these CQs, we build an ontology graph that subsequently guides the automated extraction of triplets for KG generation from arbitrary documents. Inspired by design-by-contracts (DbC) principles, our method leverages verifiable contracts as the primary control mechanism to steer the generative process of Large Language Models (LLMs). To verify the output of our approach, we extend beyond standard benchmarks and propose an evaluation framework that assesses the functional correctness of the resulting KG by leveraging symbolic verifications as described by the neurosymbolic AI framework, SymbolicAI. This work contributes a hybrid-driven architecture for improving the reliability of automated KG construction and the exploration of evaluation methods for measuring the functional integrity of its output. The code is publicly available.

The progression from traditional prompt engineering to a more rigorous discipline of prompt design marks a pivotal shift in human-LLM interaction. As Large Language Models (LLMs) become increasingly embedded in mission-critical applications, there emerges a pressing need for frameworks that are not only explicit and systematic but also minimal enough to remain practical and broadly accessible. While many existing approaches address prompt structuring through elaborate Domain-Specific Languages (DSLs) or multi-layered templates, such methods can impose significant token and cognitive overhead, potentially constraining the model's creative capacity. In this context, we propose the 5C Prompt Contract, a framework that distills prompt design into five intuitive components: Character, Cause, Constraint, Contingency, and Calibration. This minimal cognitive schema explicitly integrates fallback and output optimization directives, fostering reliable, interpretable, and creatively flexible AI interactions. Experimental results demonstrate that the 5C framework consistently achieves superior input token efficiency while maintaining rich and consistent outputs across diverse LLM architectures (OpenAI, Anthropic, DeepSeek, and Gemini), making it particularly suited for individuals and Small-to-Medium Enterprises (SMEs) with limited AI engineering resources.

Legal contracts in the custody and fund services domain govern critical aspects such as key provider responsibilities, fee schedules, and indemnification rights. However, it is challenging for an off-the-shelf Large Language Model (LLM) to ingest these contracts due to the lengthy unstructured streams of text, limited LLM context windows, and complex legal jargon. To address these challenges, we introduce LAW (Legal Agentic Workflows for Custody and Fund Services Contracts). LAW features a modular design that responds to user queries by orchestrating a suite of domain-specific tools and text agents. Our experiments demonstrate that LAW, by integrating multiple specialized agents and tools, significantly outperforms the baseline. LAW excels particularly in complex tasks such as calculating a contract's termination date, surpassing the baseline by 92.9% points. Furthermore, LAW offers a cost-effective alternative to traditional fine-tuned legal LLMs by leveraging reusable, domain-specific tools.

Generative models, particularly Large Language Models (LLMs), produce fluent outputs yet lack verifiable guarantees. We adapt Design by Contract (DbC) and type-theoretic principles to introduce a contract layer that mediates every LLM call. Contracts stipulate semantic and type requirements on inputs and outputs, coupled with probabilistic remediation to steer generation toward compliance. The layer exposes the dual view of LLMs as semantic parsers and probabilistic black-box components. Contract satisfaction is probabilistic and semantic validation is operationally defined through programmer-specified conditions on well-typed data structures. More broadly, this work postulates that any two agents satisfying the same contracts are functionally equivalent with respect to those contracts.

Many specialized domains remain untouched by deep learning, as large labeled datasets require expensive expert annotators. We address this bottleneck within the legal domain by introducing the Contract Understanding Atticus Dataset (CUAD), a new dataset for legal contract review. CUAD was created with dozens of legal experts from The Atticus Project and consists of over 13,000 annotations. The task is to highlight salient portions of a contract that are important for a human to review. We find that Transformer models have nascent performance, but that this performance is strongly influenced by model design and training dataset size. Despite these promising results, there is still substantial room for improvement. As one of the only large, specialized NLP benchmarks annotated by experts, CUAD can serve as a challenging research benchmark for the broader NLP community.

Leakage contracts have been proposed as a new security abstraction at the instruction set architecture level. Leakage contracts aim to capture the information that processors may leak via microarchitectural side channels. Recently, the first tools have emerged to verify whether a processor satisfies a given contract. However, coming up with a contract that is both sound and precise for a given processor is challenging, time-consuming, and error-prone, as it requires in-depth knowledge of the timing side channels introduced by microarchitectural optimizations. In this paper, we address this challenge by proposing LeaSyn, the first tool for automatically synthesizing leakage contracts that are both sound and precise for processor designs at register-transfer level. Starting from a user-provided contract template that captures the space of possible contracts, LeaSyn automatically constructs a contract, alternating between contract synthesis, which ensures precision based on an empirical characterization of the processor's leaks, and contract verification, which ensures soundness. Using LeaSyn, we automatically synthesize contracts for six open-source RISC-V CPUs for a variety of contract templates. Our experiments indicate that LeaSyn's contracts are sound and more precise (i.e., represent the actual leaks in the target processor more faithfully) than contracts constructed by existing approaches.

While deep learning-based methods for blind face restoration have achieved unprecedented success, they still suffer from two major limitations. First, most of them deteriorate when facing complex degradations out of their training data. Second, these methods require multiple constraints, e.g., fidelity, perceptual, and adversarial losses, which require laborious hyper-parameter tuning to stabilize and balance their influences. In this work, we propose a novel method named DifFace that is capable of coping with unseen and complex degradations more gracefully without complicated loss designs. The key of our method is to establish a posterior distribution from the observed low-quality (LQ) image to its high-quality (HQ) counterpart. In particular, we design a transition distribution from the LQ image to the intermediate state of a pre-trained diffusion model and then gradually transmit from this intermediate state to the HQ target by recursively applying a pre-trained diffusion model. The transition distribution only relies on a restoration backbone that is trained with L_2 loss on some synthetic data, which favorably avoids the cumbersome training process in existing methods. Moreover, the transition distribution can contract the error of the restoration backbone and thus makes our method more robust to unknown degradations. Comprehensive experiments show that DifFace is superior to current state-of-the-art methods, especially in cases with severe degradations. Our code and model are available at https://github.com/zsyOAOA/DifFace.

This report investigates approaches for prompting a tool-augmented large language model (LLM) to act as a role-playing dialogue agent in the API track of the Commonsense Persona-grounded Dialogue Challenge (CPDC) 2025. In this setting, dialogue agents often produce overly long in-character responses (over-speaking) while failing to use tools effectively according to the persona (under-acting), such as generating function calls that do not exist or making unnecessary tool calls before answering. We explore four prompting approaches to address these issues: 1) basic role prompting, 2) human-crafted role prompting, 3) automatic prompt optimization (APO), and 4) rule-based role prompting. The rule-based role prompting (RRP) approach achieved the best performance through two novel techniques--character-card/scene-contract design and strict enforcement of function calling--which led to an overall score of 0.571, improving on the zero-shot baseline score of 0.519. These findings demonstrate that RRP design can substantially improve the effectiveness and reliability of role-playing dialogue agents compared with more elaborate methods such as APO. To support future efforts in developing persona prompts, we are open-sourcing all of our best-performing prompts and the APO tool. Source code is available at https://github.com/scb-10x/apo.

We present a simple, self-supervised approach to the Tracking Any Point (TAP) problem. We train a global matching transformer to find cycle consistent tracks through video via contrastive random walks, using the transformer's attention-based global matching to define the transition matrices for a random walk on a space-time graph. The ability to perform "all pairs" comparisons between points allows the model to obtain high spatial precision and to obtain a strong contrastive learning signal, while avoiding many of the complexities of recent approaches (such as coarse-to-fine matching). To do this, we propose a number of design decisions that allow global matching architectures to be trained through self-supervision using cycle consistency. For example, we identify that transformer-based methods are sensitive to shortcut solutions, and propose a data augmentation scheme to address them. Our method achieves strong performance on the TapVid benchmarks, outperforming previous self-supervised tracking methods, such as DIFT, and is competitive with several supervised methods.

Neuromorphic computing, which exploits Spiking Neural Networks (SNNs) on neuromorphic chips, is a promising energy-efficient alternative to traditional AI. CNN-based SNNs are the current mainstream of neuromorphic computing. By contrast, no neuromorphic chips are designed especially for Transformer-based SNNs, which have just emerged, and their performance is only on par with CNN-based SNNs, offering no distinct advantage. In this work, we propose a general Transformer-based SNN architecture, termed as ``Meta-SpikeFormer", whose goals are: 1) Lower-power, supports the spike-driven paradigm that there is only sparse addition in the network; 2) Versatility, handles various vision tasks; 3) High-performance, shows overwhelming performance advantages over CNN-based SNNs; 4) Meta-architecture, provides inspiration for future next-generation Transformer-based neuromorphic chip designs. Specifically, we extend the Spike-driven Transformer in yao2023spike into a meta architecture, and explore the impact of structure, spike-driven self-attention, and skip connection on its performance. On ImageNet-1K, Meta-SpikeFormer achieves 80.0\% top-1 accuracy (55M), surpassing the current state-of-the-art (SOTA) SNN baselines (66M) by 3.7\%. This is the first direct training SNN backbone that can simultaneously supports classification, detection, and segmentation, obtaining SOTA results in SNNs. Finally, we discuss the inspiration of the meta SNN architecture for neuromorphic chip design. Source code and models are available at https://github.com/BICLab/Spike-Driven-Transformer-V2.

Large language model (LLM) agents have demonstrated impressive capabilities in utilizing external tools and knowledge to boost accuracy and reduce hallucinations. However, developing prompting techniques that enable LLM agents to effectively use these tools and knowledge remains a heuristic and labor-intensive task. Here, we introduce AvaTaR, a novel and automated framework that optimizes an LLM agent to effectively leverage provided tools, improving performance on a given task. During optimization, we design a comparator module to iteratively deliver insightful and comprehensive prompts to the LLM agent by contrastively reasoning between positive and negative examples sampled from training data. We demonstrate AvaTaR on four complex multimodal retrieval datasets featuring textual, visual, and relational information, and three general question-answering (QA) datasets. We find AvaTaR consistently outperforms state-of-the-art approaches across all seven tasks, exhibiting strong generalization ability when applied to novel cases and achieving an average relative improvement of 14% on the Hit@1 metric for the retrieval datasets and 13% for the QA datasets. Code and dataset are available at https://github.com/zou-group/avatar.

Metasurfaces are ultrathin, engineered materials composed of nanostructures that manipulate light in ways unattainable by natural materials. Recent advances have leveraged computational optimization, machine learning, and deep learning to automate their design. However, existing approaches exhibit two fundamental limitations: (1) they often restrict the model to generating only a subset of design parameters, and (2) they rely on heavily downsampled spectral targets, which compromises both the novelty and accuracy of the resulting structures. The core challenge lies in developing a generative model capable of exploring a large, unconstrained design space while precisely capturing the intricate physical relationships between material parameters and their high-resolution spectral responses. In this paper, we introduce MetaDiT, a novel framework for high-fidelity metasurface design that addresses these limitations. Our approach leverages a robust spectrum encoder pretrained with contrastive learning, providing strong conditional guidance to a Diffusion Transformer-based backbone. Experiments demonstrate that MetaDiT outperforms existing baselines in spectral accuracy, we further validate our method through extensive ablation studies. Our code and model weights will be open-sourced to facilitate future research.

The fully convolutional network (FCN) with an encoder-decoder architecture has been the standard paradigm for semantic segmentation. The encoder-decoder architecture utilizes an encoder to capture multilevel feature maps, which are incorporated into the final prediction by a decoder. As the context is crucial for precise segmentation, tremendous effort has been made to extract such information in an intelligent fashion, including employing dilated/atrous convolutions or inserting attention modules. However, these endeavors are all based on the FCN architecture with ResNet or other backbones, which cannot fully exploit the context from the theoretical concept. By contrast, we introduce the Swin Transformer as the backbone to extract the context information and design a novel decoder of densely connected feature aggregation module (DCFAM) to restore the resolution and produce the segmentation map. The experimental results on two remotely sensed semantic segmentation datasets demonstrate the effectiveness of the proposed scheme.Code is available at https://github.com/WangLibo1995/GeoSeg

In recent years, considerable progress on the task of text-video retrieval has been achieved by leveraging large-scale pretraining on visual and audio datasets to construct powerful video encoders. By contrast, despite the natural symmetry, the design of effective algorithms for exploiting large-scale language pretraining remains under-explored. In this work, we are the first to investigate the design of such algorithms and propose a novel generalized distillation method, TeachText, which leverages complementary cues from multiple text encoders to provide an enhanced supervisory signal to the retrieval model. Moreover, we extend our method to video side modalities and show that we can effectively reduce the number of used modalities at test time without compromising performance. Our approach advances the state of the art on several video retrieval benchmarks by a significant margin and adds no computational overhead at test time. Last but not least, we show an effective application of our method for eliminating noise from retrieval datasets. Code and data can be found at https://www.robots.ox.ac.uk/~vgg/research/teachtext/.

The rapid propagation of misinformation poses substantial risks to public interest. To combat misinformation, large language models (LLMs) are adapted to automatically verify claim credibility. Nevertheless, existing methods heavily rely on the embedded knowledge within LLMs and / or black-box APIs for evidence collection, leading to subpar performance with smaller LLMs or upon unreliable context. In this paper, we propose retrieval augmented fact verification through the synthesis of contrasting arguments (RAFTS). Upon input claims, RAFTS starts with evidence retrieval, where we design a retrieval pipeline to collect and re-rank relevant documents from verifiable sources. Then, RAFTS forms contrastive arguments (i.e., supporting or refuting) conditioned on the retrieved evidence. In addition, RAFTS leverages an embedding model to identify informative demonstrations, followed by in-context prompting to generate the prediction and explanation. Our method effectively retrieves relevant documents as evidence and evaluates arguments from varying perspectives, incorporating nuanced information for fine-grained decision-making. Combined with informative in-context examples as prior, RAFTS achieves significant improvements to supervised and LLM baselines without complex prompts. We demonstrate the effectiveness of our method through extensive experiments, where RAFTS can outperform GPT-based methods with a significantly smaller 7B LLM.

Contrastive unsupervised learning has recently shown encouraging progress, e.g., in Momentum Contrast (MoCo) and SimCLR. In this note, we verify the effectiveness of two of SimCLR's design improvements by implementing them in the MoCo framework. With simple modifications to MoCo---namely, using an MLP projection head and more data augmentation---we establish stronger baselines that outperform SimCLR and do not require large training batches. We hope this will make state-of-the-art unsupervised learning research more accessible. Code will be made public.

Text-to-image (T2I) models enable rapid concept design, making them widely used in AI-driven design. While recent studies focus on generating semantic and stylistic variations of given design concepts, functional coherence--the integration of multiple affordances into a single coherent concept--remains largely overlooked. In this paper, we introduce SYNTHIA, a framework for generating novel, functionally coherent designs based on desired affordances. Our approach leverages a hierarchical concept ontology that decomposes concepts into parts and affordances, serving as a crucial building block for functionally coherent design. We also develop a curriculum learning scheme based on our ontology that contrastively fine-tunes T2I models to progressively learn affordance composition while maintaining visual novelty. To elaborate, we (i) gradually increase affordance distance, guiding models from basic concept-affordance association to complex affordance compositions that integrate parts of distinct affordances into a single, coherent form, and (ii) enforce visual novelty by employing contrastive objectives to push learned representations away from existing concepts. Experimental results show that SYNTHIA outperforms state-of-the-art T2I models, demonstrating absolute gains of 25.1% and 14.7% for novelty and functional coherence in human evaluation, respectively.

Contrastive learning, which aims at minimizing the distance between positive pairs while maximizing that of negative ones, has been widely and successfully applied in unsupervised feature learning, where the design of positive and negative (pos/neg) pairs is one of its keys. In this paper, we attempt to devise a feature-level data manipulation, differing from data augmentation, to enhance the generic contrastive self-supervised learning. To this end, we first design a visualization scheme for pos/neg score (Pos/neg score indicates cosine similarity of pos/neg pair.) distribution, which enables us to analyze, interpret and understand the learning process. To our knowledge, this is the first attempt of its kind. More importantly, leveraging this tool, we gain some significant observations, which inspire our novel Feature Transformation proposals including the extrapolation of positives. This operation creates harder positives to boost the learning because hard positives enable the model to be more view-invariant. Besides, we propose the interpolation among negatives, which provides diversified negatives and makes the model more discriminative. It is the first attempt to deal with both challenges simultaneously. Experiment results show that our proposed Feature Transformation can improve at least 6.0% accuracy on ImageNet-100 over MoCo baseline, and about 2.0% accuracy on ImageNet-1K over the MoCoV2 baseline. Transferring to the downstream tasks successfully demonstrate our model is less task-bias. Visualization tools and codes https://github.com/DTennant/CL-Visualizing-Feature-Transformation .

Hair editing is an interesting and challenging problem in computer vision and graphics. Many existing methods require well-drawn sketches or masks as conditional inputs for editing, however these interactions are neither straightforward nor efficient. In order to free users from the tedious interaction process, this paper proposes a new hair editing interaction mode, which enables manipulating hair attributes individually or jointly based on the texts or reference images provided by users. For this purpose, we encode the image and text conditions in a shared embedding space and propose a unified hair editing framework by leveraging the powerful image text representation capability of the Contrastive Language-Image Pre-Training (CLIP) model. With the carefully designed network structures and loss functions, our framework can perform high-quality hair editing in a disentangled manner. Extensive experiments demonstrate the superiority of our approach in terms of manipulation accuracy, visual realism of editing results, and irrelevant attribute preservation. Project repo is https://github.com/wty-ustc/HairCLIP.

The burgeoning presence of multimodal content-sharing platforms propels the development of personalized recommender systems. Previous works usually suffer from data sparsity and cold-start problems, and may fail to adequately explore semantic user-product associations from multimodal data. To address these issues, we propose a novel Multi-Modal Hypergraph Contrastive Learning (MMHCL) framework for user recommendation. For a comprehensive information exploration from user-product relations, we construct two hypergraphs, i.e. a user-to-user (u2u) hypergraph and an item-to-item (i2i) hypergraph, to mine shared preferences among users and intricate multimodal semantic resemblance among items, respectively. This process yields denser second-order semantics that are fused with first-order user-item interaction as complementary to alleviate the data sparsity issue. Then, we design a contrastive feature enhancement paradigm by applying synergistic contrastive learning. By maximizing/minimizing the mutual information between second-order (e.g. shared preference pattern for users) and first-order (information of selected items for users) embeddings of the same/different users and items, the feature distinguishability can be effectively enhanced. Compared with using sparse primary user-item interaction only, our MMHCL obtains denser second-order hypergraphs and excavates more abundant shared attributes to explore the user-product associations, which to a certain extent alleviates the problems of data sparsity and cold-start. Extensive experiments have comprehensively demonstrated the effectiveness of our method. Our code is publicly available at: https://github.com/Xu107/MMHCL.

Given a piece of text, a video clip, and a reference audio, the movie dubbing task aims to generate speech that aligns with the video while cloning the desired voice. The existing methods have two primary deficiencies: (1) They struggle to simultaneously hold audio-visual sync and achieve clear pronunciation; (2) They lack the capacity to express user-defined emotions. To address these problems, we propose EmoDubber, an emotion-controllable dubbing architecture that allows users to specify emotion type and emotional intensity while satisfying high-quality lip sync and pronunciation. Specifically, we first design Lip-related Prosody Aligning (LPA), which focuses on learning the inherent consistency between lip motion and prosody variation by duration level contrastive learning to incorporate reasonable alignment. Then, we design Pronunciation Enhancing (PE) strategy to fuse the video-level phoneme sequences by efficient conformer to improve speech intelligibility. Next, the speaker identity adapting module aims to decode acoustics prior and inject the speaker style embedding. After that, the proposed Flow-based User Emotion Controlling (FUEC) is used to synthesize waveform by flow matching prediction network conditioned on acoustics prior. In this process, the FUEC determines the gradient direction and guidance scale based on the user's emotion instructions by the positive and negative guidance mechanism, which focuses on amplifying the desired emotion while suppressing others. Extensive experimental results on three benchmark datasets demonstrate favorable performance compared to several state-of-the-art methods.

In natural language processing, most models try to learn semantic representations merely from texts. The learned representations encode the distributional semantics but fail to connect to any knowledge about the physical world. In contrast, humans learn language by grounding concepts in perception and action and the brain encodes grounded semantics for cognition. Inspired by this notion and recent work in vision-language learning, we design a two-stream model for grounding language learning in vision. The model includes a VGG-based visual stream and a Bert-based language stream. The two streams merge into a joint representational space. Through cross-modal contrastive learning, the model first learns to align visual and language representations with the MS COCO dataset. The model further learns to retrieve visual objects with language queries through a cross-modal attention module and to infer the visual relations between the retrieved objects through a bilinear operator with the Visual Genome dataset. After training, the language stream of this model is a stand-alone language model capable of embedding concepts in a visually grounded semantic space. This semantic space manifests principal dimensions explainable with human intuition and neurobiological knowledge. Word embeddings in this semantic space are predictive of human-defined norms of semantic features and are segregated into perceptually distinctive clusters. Furthermore, the visually grounded language model also enables compositional language understanding based on visual knowledge and multimodal image search with queries based on images, texts, or their combinations.

The creation of manufacturable and editable 3D shapes through Computer-Aided Design (CAD) remains a highly manual and time-consuming task, hampered by the complex topology of boundary representations of 3D solids and unintuitive design tools. While most work in the 3D shape generation literature focuses on representations like meshes, voxels, or point clouds, practical engineering applications demand the modifiability and manufacturability of CAD models and the ability for multi-modal conditional CAD model generation. This paper introduces GenCAD, a generative model that employs autoregressive transformers with a contrastive learning framework and latent diffusion models to transform image inputs into parametric CAD command sequences, resulting in editable 3D shape representations. Extensive evaluations demonstrate that GenCAD significantly outperforms existing state-of-the-art methods in terms of the unconditional and conditional generations of CAD models. Additionally, the contrastive learning framework of GenCAD facilitates the retrieval of CAD models using image queries from large CAD databases, which is a critical challenge within the CAD community. Our results provide a significant step forward in highlighting the potential of generative models to expedite the entire design-to-production pipeline and seamlessly integrate different design modalities.

Graph representation learning has emerged as a powerful technique for addressing real-world problems. Various downstream graph learning tasks have benefited from its recent developments, such as node classification, similarity search, and graph classification. However, prior arts on graph representation learning focus on domain specific problems and train a dedicated model for each graph dataset, which is usually non-transferable to out-of-domain data. Inspired by the recent advances in pre-training from natural language processing and computer vision, we design Graph Contrastive Coding (GCC) -- a self-supervised graph neural network pre-training framework -- to capture the universal network topological properties across multiple networks. We design GCC's pre-training task as subgraph instance discrimination in and across networks and leverage contrastive learning to empower graph neural networks to learn the intrinsic and transferable structural representations. We conduct extensive experiments on three graph learning tasks and ten graph datasets. The results show that GCC pre-trained on a collection of diverse datasets can achieve competitive or better performance to its task-specific and trained-from-scratch counterparts. This suggests that the pre-training and fine-tuning paradigm presents great potential for graph representation learning.

Sentence embeddings are an important component of many natural language processing (NLP) systems. Like word embeddings, sentence embeddings are typically learned on large text corpora and then transferred to various downstream tasks, such as clustering and retrieval. Unlike word embeddings, the highest performing solutions for learning sentence embeddings require labelled data, limiting their usefulness to languages and domains where labelled data is abundant. In this paper, we present DeCLUTR: Deep Contrastive Learning for Unsupervised Textual Representations. Inspired by recent advances in deep metric learning (DML), we carefully design a self-supervised objective for learning universal sentence embeddings that does not require labelled training data. When used to extend the pretraining of transformer-based language models, our approach closes the performance gap between unsupervised and supervised pretraining for universal sentence encoders. Importantly, our experiments suggest that the quality of the learned embeddings scale with both the number of trainable parameters and the amount of unlabelled training data. Our code and pretrained models are publicly available and can be easily adapted to new domains or used to embed unseen text.

Many colour maps provided by vendors have highly uneven perceptual contrast over their range. It is not uncommon for colour maps to have perceptual flat spots that can hide a feature as large as one tenth of the total data range. Colour maps may also have perceptual discontinuities that induce the appearance of false features. Previous work in the design of perceptually uniform colour maps has mostly failed to recognise that CIELAB space is only designed to be perceptually uniform at very low spatial frequencies. The most important factor in designing a colour map is to ensure that the magnitude of the incremental change in perceptual lightness of the colours is uniform. The specific requirements for linear, diverging, rainbow and cyclic colour maps are developed in detail. To support this work two test images for evaluating colour maps are presented. The use of colour maps in combination with relief shading is considered and the conditions under which colour can enhance or disrupt relief shading are identified. Finally, a set of new basis colours for the construction of ternary images are presented. Unlike the RGB primaries these basis colours produce images whereby the salience of structures are consistent irrespective of the assignment of basis colours to data channels.

The current advances in generative AI for learning large neural network models with the capability to produce essays, images, music and even 3D assets from text prompts create opportunities for a manifold of disciplines. In the present paper, we study the potential of deep text-to-3D models in the engineering domain, with focus on the chances and challenges when integrating and interacting with 3D assets in computational simulation-based design optimization. In contrast to traditional design optimization of 3D geometries that often searches for the optimum designs using numerical representations, such as B-Spline surface or deformation parameters in vehicle aerodynamic optimization, natural language challenges the optimization framework by requiring a different interpretation of variation operators while at the same time may ease and motivate the human user interaction. Here, we propose and realize a fully automated evolutionary design optimization framework using Shap-E, a recently published text-to-3D asset network by OpenAI, in the context of aerodynamic vehicle optimization. For representing text prompts in the evolutionary optimization, we evaluate (a) a bag-of-words approach based on prompt templates and Wordnet samples, and (b) a tokenisation approach based on prompt templates and the byte pair encoding method from GPT4. Our main findings from the optimizations indicate that, first, it is important to ensure that the designs generated from prompts are within the object class of application, i.e. diverse and novel designs need to be realistic, and, second, that more research is required to develop methods where the strength of text prompt variations and the resulting variations of the 3D designs share causal relations to some degree to improve the optimization.

Large Language Models (LLMs) exhibit impressive capabilities but often hallucinate, confidently providing incorrect answers instead of admitting ignorance. Prior work has shown that models encode linear representations of their own knowledge and that activation steering can reduce hallucinations. These approaches, however, require real-time monitoring and intervention during inference. We introduce Contrastive Activation Steering for Amortized Learning (CASAL), an efficient algorithm that connects interpretability with amortized optimization. CASAL directly bakes the benefits of activation steering into model's weights. Once trained, LLMs answer questions they know while abstaining from answering those they do not. CASAL's light-weight design requires training only a submodule of a single transformer layer and yet reduces hallucination by 30%-40% across multiple short-form QA benchmarks. CASAL is 30x more compute-efficient and 20x more data-efficient than strong LoRA-based baselines such as SFT and DPO, boosting its practical applicability in data scarce domains. Importantly, CASAL also generalizes effectively to out-of-distribution (OOD) domains. We showcase CASAL's flexibility in mitigating hallucinations in both text-only and vision-language models. To our knowledge, CASAL is the first steering-based training method that has been shown to be effective for both dense and Mixture-of-Experts (MoE) models. CASAL represents a promising step forward for applying interpretability-inspired method for practical deployment in production systems.

In the past few years, Differentiable Neural Architecture Search (DNAS) rapidly imposed itself as the trending approach to automate the discovery of deep neural network architectures. This rise is mainly due to the popularity of DARTS, one of the first major DNAS methods. In contrast with previous works based on Reinforcement Learning or Evolutionary Algorithms, DNAS is faster by several orders of magnitude and uses fewer computational resources. In this comprehensive survey, we focus specifically on DNAS and review recent approaches in this field. Furthermore, we propose a novel challenge-based taxonomy to classify DNAS methods. We also discuss the contributions brought to DNAS in the past few years and its impact on the global NAS field. Finally, we conclude by giving some insights into future research directions for the DNAS field.

Image-based artistic rendering can synthesize a variety of expressive styles using algorithmic image filtering. In contrast to deep learning-based methods, these heuristics-based filtering techniques can operate on high-resolution images, are interpretable, and can be parameterized according to various design aspects. However, adapting or extending these techniques to produce new styles is often a tedious and error-prone task that requires expert knowledge. We propose a new paradigm to alleviate this problem: implementing algorithmic image filtering techniques as differentiable operations that can learn parametrizations aligned to certain reference styles. To this end, we present WISE, an example-based image-processing system that can handle a multitude of stylization techniques, such as watercolor, oil or cartoon stylization, within a common framework. By training parameter prediction networks for global and local filter parameterizations, we can simultaneously adapt effects to reference styles and image content, e.g., to enhance facial features. Our method can be optimized in a style-transfer framework or learned in a generative-adversarial setting for image-to-image translation. We demonstrate that jointly training an XDoG filter and a CNN for postprocessing can achieve comparable results to a state-of-the-art GAN-based method.

Typical fact verification models use retrieved written evidence to verify claims. Evidence sources, however, often change over time as more information is gathered and revised. In order to adapt, models must be sensitive to subtle differences in supporting evidence. We present VitaminC, a benchmark infused with challenging cases that require fact verification models to discern and adjust to slight factual changes. We collect over 100,000 Wikipedia revisions that modify an underlying fact, and leverage these revisions, together with additional synthetically constructed ones, to create a total of over 400,000 claim-evidence pairs. Unlike previous resources, the examples in VitaminC are contrastive, i.e., they contain evidence pairs that are nearly identical in language and content, with the exception that one supports a given claim while the other does not. We show that training using this design increases robustness -- improving accuracy by 10% on adversarial fact verification and 6% on adversarial natural language inference (NLI). Moreover, the structure of VitaminC leads us to define additional tasks for fact-checking resources: tagging relevant words in the evidence for verifying the claim, identifying factual revisions, and providing automatic edits via factually consistent text generation.

To date, most existing self-supervised learning methods are designed and optimized for image classification. These pre-trained models can be sub-optimal for dense prediction tasks due to the discrepancy between image-level prediction and pixel-level prediction. To fill this gap, we aim to design an effective, dense self-supervised learning method that directly works at the level of pixels (or local features) by taking into account the correspondence between local features. We present dense contrastive learning, which implements self-supervised learning by optimizing a pairwise contrastive (dis)similarity loss at the pixel level between two views of input images. Compared to the baseline method MoCo-v2, our method introduces negligible computation overhead (only <1% slower), but demonstrates consistently superior performance when transferring to downstream dense prediction tasks including object detection, semantic segmentation and instance segmentation; and outperforms the state-of-the-art methods by a large margin. Specifically, over the strong MoCo-v2 baseline, our method achieves significant improvements of 2.0% AP on PASCAL VOC object detection, 1.1% AP on COCO object detection, 0.9% AP on COCO instance segmentation, 3.0% mIoU on PASCAL VOC semantic segmentation and 1.8% mIoU on Cityscapes semantic segmentation. Code is available at: https://git.io/AdelaiDet

Enabling robots with contact-rich manipulation remains a pivotal challenge in robot learning, which is substantially hindered by the data collection gap, including its inefficiency and limited sensor setup. While prior work has explored handheld paradigms, their rod-based mechanical structures remain rigid and unintuitive, providing limited tactile feedback and posing challenges for human operators. Motivated by the dexterity and force feedback of human motion, we propose FreeTacMan, a human-centric and robot-free data collection system for accurate and efficient robot manipulation. Concretely, we design a wearable gripper with dual visuo-tactile sensors for data collection, which can be worn by human fingers for intuitive control. A high-precision optical tracking system is introduced to capture end-effector poses while synchronizing visual and tactile feedback simultaneously. We leverage FreeTacMan to collect a large-scale multimodal dataset, comprising over 3000k paired visual-tactile images with end-effector poses, 10k demonstration trajectories across 50 diverse contact-rich manipulation tasks. FreeTacMan achieves multiple improvements in data collection performance compared to prior works, and enables effective policy learning for contact-rich manipulation tasks with self-collected dataset. The full suite of hardware specifications and the dataset will be released to facilitate reproducibility and support research in visuo-tactile manipulation.

In the same way that the computer vision (CV) and natural language processing (NLP) communities have developed self-supervised methods, reinforcement learning (RL) can be cast as a self-supervised problem: learning to reach any goal, without requiring human-specified rewards or labels. However, actually building a self-supervised foundation for RL faces some important challenges. Building on prior contrastive approaches to this RL problem, we conduct careful ablation experiments and discover that a shallow and wide architecture, combined with careful weight initialization and data augmentation, can significantly boost the performance of these contrastive RL approaches on challenging simulated benchmarks. Additionally, we demonstrate that, with these design decisions, contrastive approaches can solve real-world robotic manipulation tasks, with tasks being specified by a single goal image provided after training.

Diffusion probabilistic models (DPMs) have become a popular approach to conditional generation, due to their promising results and support for cross-modal synthesis. A key desideratum in conditional synthesis is to achieve high correspondence between the conditioning input and generated output. Most existing methods learn such relationships implicitly, by incorporating the prior into the variational lower bound. In this work, we take a different route -- we explicitly enhance input-output connections by maximizing their mutual information. To this end, we introduce a Conditional Discrete Contrastive Diffusion (CDCD) loss and design two contrastive diffusion mechanisms to effectively incorporate it into the denoising process, combining the diffusion training and contrastive learning for the first time by connecting it with the conventional variational objectives. We demonstrate the efficacy of our approach in evaluations with diverse multimodal conditional synthesis tasks: dance-to-music generation, text-to-image synthesis, as well as class-conditioned image synthesis. On each, we enhance the input-output correspondence and achieve higher or competitive general synthesis quality. Furthermore, the proposed approach improves the convergence of diffusion models, reducing the number of required diffusion steps by more than 35% on two benchmarks, significantly increasing the inference speed.

Vision-Language Instruction Tuning (VLIT) is a critical training phase for Large Vision-Language Models (LVLMs). With the improving capabilities of open-source LVLMs, researchers have increasingly turned to generate VLIT data by using open-source LVLMs and achieved significant progress. However, such data generation approaches are bottlenecked by the following challenges: 1) Since multi-modal models tend to be influenced by prior language knowledge, directly using LVLMs to generate VLIT data would inevitably lead to low content relevance between generated data and images. 2) To improve the ability of the models to generate VLIT data, previous methods have incorporated an additional training phase to boost the generative capacity. This process hurts the generalization of the models to unseen inputs (i.e., "exposure bias" problem). In this paper, we propose a new Content Correlated VLIT data generation via Contrastive Learning (C3L). Specifically, we design a new content relevance module which enhances the content relevance between VLIT data and images by computing Image Instruction Correspondence Scores S(I2C). Moreover, a contrastive learning module is introduced to further boost the VLIT data generation capability of the LVLMs. A large number of automatic measures on four benchmarks show the effectiveness of our method.

We introduce a randomized topological augmentor based on Schur complements for Graph Contrastive Learning (GCL). Given a graph laplacian matrix, the technique generates unbiased approximations of its Schur complements and treats the corresponding graphs as augmented views. We discuss the benefits of our approach, provide theoretical justifications and present connections with graph diffusion. Unlike previous efforts, we study the empirical effectiveness of the augmentor in a controlled fashion by varying the design choices for subsequent GCL phases, such as encoding and contrasting. Extensive experiments on node and graph classification benchmarks demonstrate that our technique consistently outperforms pre-defined and adaptive augmentation approaches to achieve state-of-the-art results.

Sequential DeepFake detection is an emerging task that predicts the manipulation sequence in order. Existing methods typically formulate it as an image-to-sequence problem, employing conventional Transformer architectures. However, these methods lack dedicated design and consequently result in limited performance. As such, this paper describes a new Transformer design, called {TSOM}, by exploring three perspectives: Texture, Shape, and Order of Manipulations. Our method features four major improvements: 182 we describe a new texture-aware branch that effectively captures subtle manipulation traces with a Diversiform Pixel Difference Attention module. 183 Then we introduce a Multi-source Cross-attention module to seek deep correlations among spatial and sequential features, enabling effective modeling of complex manipulation traces. 184 To further enhance the cross-attention, we describe a Shape-guided Gaussian mapping strategy, providing initial priors of the manipulation shape. 185 Finally, observing that the subsequent manipulation in a sequence may influence traces left in the preceding one, we intriguingly invert the prediction order from forward to backward, leading to notable gains as expected. Building upon TSOM, we introduce an extended method, {TSOM++}, which additionally explores Relation of manipulations: 186 we propose a new sequential contrastive learning scheme to capture relationships between various manipulation types in sequence, further enhancing the detection of manipulation traces. We conduct extensive experiments in comparison with several state-of-the-art methods, demonstrating the superiority of our method. The code has been released at https://github.com/OUC-VAS/TSOM.

Contrastive Language-Image Pre-training (CLIP) achieves promising results in 2D zero-shot and few-shot learning. Despite the impressive performance in 2D, applying CLIP to help the learning in 3D scene understanding has yet to be explored. In this paper, we make the first attempt to investigate how CLIP knowledge benefits 3D scene understanding. We propose CLIP2Scene, a simple yet effective framework that transfers CLIP knowledge from 2D image-text pre-trained models to a 3D point cloud network. We show that the pre-trained 3D network yields impressive performance on various downstream tasks, i.e., annotation-free and fine-tuning with labelled data for semantic segmentation. Specifically, built upon CLIP, we design a Semantic-driven Cross-modal Contrastive Learning framework that pre-trains a 3D network via semantic and spatial-temporal consistency regularization. For the former, we first leverage CLIP's text semantics to select the positive and negative point samples and then employ the contrastive loss to train the 3D network. In terms of the latter, we force the consistency between the temporally coherent point cloud features and their corresponding image features. We conduct experiments on SemanticKITTI, nuScenes, and ScanNet. For the first time, our pre-trained network achieves annotation-free 3D semantic segmentation with 20.8% and 25.08% mIoU on nuScenes and ScanNet, respectively. When fine-tuned with 1% or 100% labelled data, our method significantly outperforms other self-supervised methods, with improvements of 8% and 1% mIoU, respectively. Furthermore, we demonstrate the generalizability for handling cross-domain datasets. Code is publicly available https://github.com/runnanchen/CLIP2Scene.

Non-prehensile manipulation is challenging due to complex contact interactions between objects, the environment, and robots. Model-based approaches can efficiently generate complex trajectories of robots and objects under contact constraints. However, they tend to be sensitive to model inaccuracies and require access to privileged information (e.g., object mass, size, pose), making them less suitable for novel objects. In contrast, learning-based approaches are typically more robust to modeling errors but require large amounts of data. In this paper, we bridge these two approaches to propose a framework for learning closed-loop pivoting manipulation. By leveraging computationally efficient Contact-Implicit Trajectory Optimization (CITO), we design demonstration-guided deep Reinforcement Learning (RL), leading to sample-efficient learning. We also present a sim-to-real transfer approach using a privileged training strategy, enabling the robot to perform pivoting manipulation using only proprioception, vision, and force sensing without access to privileged information. Our method is evaluated on several pivoting tasks, demonstrating that it can successfully perform sim-to-real transfer. The overview of our method and the hardware experiments are shown at https://youtu.be/akjGDgfwLbM?si=QVw6ExoPy2VsU2g6

We propose a beam codebook design for integrated sensing and communication (ISAC) that reduces self-interference (SI) to alleviate analog distortion. Our optimization framework, which considers either tapered beamforming or phased arrays for both analog and hybrid schemes, modifies given reference codebooks such that a certain SI power level is achieved. In contrast to other low-SI codebooks, which often rely on hardly interpretable optimization parameters, we provide design guidelines to obtain sensing performance guarantees by deriving analytical bounds on saturation and analog-to-digital quantization in relation to the multipath SI level. By selecting standard reference codebooks in our simulations, we show how our method substantially improves the signal-to-noise ratio for sensing with little impact on 5G-NR communication.

In this paper, we introduce WorldSense, the first benchmark to assess the multi-modal video understanding, that simultaneously encompasses visual, audio, and text inputs. In contrast to existing benchmarks, our WorldSense has several features: (i) collaboration of omni-modality, we design the evaluation tasks to feature a strong coupling of audio and video, requiring models to effectively utilize the synergistic perception of omni-modality; (ii) diversity of videos and tasks, WorldSense encompasses a diverse collection of 1,662 audio-visual synchronised videos, systematically categorized into 8 primary domains and 67 fine-grained subcategories to cover the broad scenarios, and 3,172 multi-choice QA pairs across 26 distinct tasks to enable the comprehensive evaluation; (iii) high-quality annotations, all the QA pairs are manually labeled by 80 expert annotators with multiple rounds of correction to ensure quality. Based on our WorldSense, we extensively evaluate various state-of-the-art models. The experimental results indicate that existing models face significant challenges in understanding real-world scenarios (48.0% best accuracy). We hope our WorldSense can provide a platform for evaluating the ability in constructing and understanding coherent contexts from omni-modality.

Process Reward Models (PRMs) have recently emerged as a powerful framework for enhancing the reasoning capabilities of large reasoning models (LRMs), particularly in the context of test-time scaling (TTS). However, their potential for supervising LRMs on tabular reasoning domains remains underexplored. Through detailed empirical analyses, we identify that existing PRMs, though widely adopted for supervising text-only reasoning steps, struggle with table-specific operations such as sub-table retrieval and schema interaction, leading to critical performance bottlenecks. To address this limitation, we propose TaTToo, a novel table-grounded PRM framework that (i) reasons explicitly over tabular reasoning steps and (ii) integrates tool-based verification to provide precise reward supervision. Concretely, we first design a scalable data curation pipeline that constructs over 60k high-quality step-level annotations by integrating table verification rationales with tool-based executions. Building on the collected data, we train TaTToo with a dual-stage paradigm: cold-start supervised fine-tuning to capture tool-use reasoning patterns, followed by reinforcement learning with tool-grounded reward shaping to align our model with table-based verification. We provide a comprehensive evaluation of the policy improvement induced by our newly designed PRM. Across 5 challenging tabular reasoning benchmarks covering numerical reasoning, fact-checking, and data analysis, TaTToo improves downstream policy LRMs by 30.9% at inference, surpasses strong PRM baselines such as Qwen-2.5-Math-PRM-72B with only 8B parameters, and demonstrates strong generalizability across diverse TTS strategies.

Self-supervised learning (SSL) has recently achieved promising performance for 3D medical image analysis tasks. Most current methods follow existing SSL paradigm originally designed for photographic or natural images, which cannot explicitly and thoroughly exploit the intrinsic similar anatomical structures across varying medical images. This may in fact degrade the quality of learned deep representations by maximizing the similarity among features containing spatial misalignment information and different anatomical semantics. In this work, we propose a new self-supervised learning framework, namely Alice, that explicitly fulfills Anatomical invariance modeling and semantic alignment via elaborately combining discriminative and generative objectives. Alice introduces a new contrastive learning strategy which encourages the similarity between views that are diversely mined but with consistent high-level semantics, in order to learn invariant anatomical features. Moreover, we design a conditional anatomical feature alignment module to complement corrupted embeddings with globally matched semantics and inter-patch topology information, conditioned by the distribution of local image content, which permits to create better contrastive pairs. Our extensive quantitative experiments on three 3D medical image analysis tasks demonstrate and validate the performance superiority of Alice, surpassing the previous best SSL counterpart methods and showing promising ability for united representation learning. Codes are available at https://github.com/alibaba-damo-academy/alice.

Improving out-of-distribution (OOD) generalization during in-distribution (ID) adaptation is a primary goal of robust fine-tuning of zero-shot models beyond naive fine-tuning. However, despite decent OOD generalization performance from recent robust fine-tuning methods, confidence calibration for reliable model output has not been fully addressed. This work proposes a robust fine-tuning method that improves both OOD accuracy and confidence calibration simultaneously in vision language models. Firstly, we show that both OOD classification and OOD calibration errors have a shared upper bound consisting of two terms of ID data: 1) ID calibration error and 2) the smallest singular value of the ID input covariance matrix. Based on this insight, we design a novel framework that conducts fine-tuning with a constrained multimodal contrastive loss enforcing a larger smallest singular value, which is further guided by the self-distillation of a moving-averaged model to achieve calibrated prediction as well. Starting from empirical evidence supporting our theoretical statements, we provide extensive experimental results on ImageNet distribution shift benchmarks that demonstrate the effectiveness of our theorem and its practical implementation.

Diffusion-based 3D generation has made remarkable progress in recent years. However, existing 3D generative models often produce overly dense and unstructured meshes, which stand in stark contrast to the compact, structured, and sharply-edged Computer-Aided Design (CAD) models crafted by human designers. To address this gap, we introduce CADDreamer, a novel approach for generating boundary representations (B-rep) of CAD objects from a single image. CADDreamer employs a primitive-aware multi-view diffusion model that captures both local geometric details and high-level structural semantics during the generation process. By encoding primitive semantics into the color domain, the method leverages the strong priors of pre-trained diffusion models to align with well-defined primitives. This enables the inference of multi-view normal maps and semantic maps from a single image, facilitating the reconstruction of a mesh with primitive labels. Furthermore, we introduce geometric optimization techniques and topology-preserving extraction methods to mitigate noise and distortion in the generated primitives. These enhancements result in a complete and seamless B-rep of the CAD model. Experimental results demonstrate that our method effectively recovers high-quality CAD objects from single-view images. Compared to existing 3D generation techniques, the B-rep models produced by CADDreamer are compact in representation, clear in structure, sharp in edges, and watertight in topology.

The growing success of Vision-Language-Action (VLA) models stems from the promise that pretrained Vision-Language Models (VLMs) can endow agents with transferable world knowledge and vision-language (VL) grounding, laying a foundation for action models with broader generalization. Yet when these VLMs are adapted to the action modality, it remains unclear to what extent their original VL representations and knowledge are preserved. In this work, we conduct a systematic study of representation retention during VLA fine-tuning, showing that naive action fine-tuning leads to degradation of visual representations. To characterize and measure these effects, we probe VLA's hidden representations and analyze attention maps, further, we design a set of targeted tasks and methods that contrast VLA models with their counterpart VLMs, isolating changes in VL capabilities induced by action fine-tuning. We further evaluate a range of strategies for aligning visual representations and introduce a simple yet effective method that mitigates degradation and yields improved generalization to out-of-distribution (OOD) scenarios. Taken together, our analysis clarifies the trade-off between action fine-tuning and the degradation of VL representations and highlights practical approaches to recover inherited VL capabilities. Code is publicly available: https://blind-vla-paper.github.io

Compared to the wide array of advanced Monte Carlo methods supported by modern probabilistic programming languages (PPLs), PPL support for variational inference (VI) is less developed: users are typically limited to a predefined selection of variational objectives and gradient estimators, which are implemented monolithically (and without formal correctness arguments) in PPL backends. In this paper, we propose a more modular approach to supporting variational inference in PPLs, based on compositional program transformation. In our approach, variational objectives are expressed as programs, that may employ first-class constructs for computing densities of and expected values under user-defined models and variational families. We then transform these programs systematically into unbiased gradient estimators for optimizing the objectives they define. Our design enables modular reasoning about many interacting concerns, including automatic differentiation, density accumulation, tracing, and the application of unbiased gradient estimation strategies. Additionally, relative to existing support for VI in PPLs, our design increases expressiveness along three axes: (1) it supports an open-ended set of user-defined variational objectives, rather than a fixed menu of options; (2) it supports a combinatorial space of gradient estimation strategies, many not automated by today's PPLs; and (3) it supports a broader class of models and variational families, because it supports constructs for approximate marginalization and normalization (previously introduced only for Monte Carlo inference). We implement our approach in an extension to the Gen probabilistic programming system (genjax.vi, implemented in JAX), and evaluate on several deep generative modeling tasks, showing minimal performance overhead vs. hand-coded implementations and performance competitive with well-established open-source PPLs.

In this study, we aim to build up a model that can Segment Anything in radiology scans, driven by medical terminologies as Text prompts, termed as SAT. Our main contributions are three folds: (i) for dataset construction, we construct the first multi-modal knowledge tree on human anatomy, including 6502 anatomical terminologies; Then, we build up the largest and most comprehensive segmentation dataset for training, by collecting over 22K 3D medical image scans from72 segmentation datasets, across 497 classes, with careful standardization on both image scans and label space; (ii) for architecture design, we propose to inject medical knowledge into a text encoder via contrastive learning, and then formulate a universal segmentation model, that can be prompted by feeding in medical terminologies in text form; (iii) As a result, we have trained SAT-Nano (110M parameters) and SAT-Pro (447M parameters), demonstrating superior or comparable performance to 72 specialist models, i.e., nnU-Nets, U-Mamba or SwinUNETR, trained on each dataset/subsets. We validate SAT as a foundational segmentation model, with better generalization on external (cross-center) datasets, and can be further improved on specific tasks after fine-tuning adaptation. Comparing with state-of-the-art interactive segmentation model MedSAM, SAT demonstrate superior performance, scalability and robustness. We further compare SAT with BiomedParse, and observe SAT is significantly superior in both internal and external evaluation. Through extensive ablation study, we validate the benefit of domain knowledge on universal segmentation, especially on tail categories. As a use case, we demonstrate that SAT can act as a powerful out-of-the-box agent for large language models, enabling visual grounding in versatile application scenarios. All the data, codes, and models in this work have been released.

Retrieval-Augmented Generation (RAG) systems have recently shown remarkable advancements by integrating retrieval mechanisms into language models, enhancing their ability to produce more accurate and contextually relevant responses. However, the influence of various components and configurations within RAG systems remains underexplored. A comprehensive understanding of these elements is essential for tailoring RAG systems to complex retrieval tasks and ensuring optimal performance across diverse applications. In this paper, we develop several advanced RAG system designs that incorporate query expansion, various novel retrieval strategies, and a novel Contrastive In-Context Learning RAG. Our study systematically investigates key factors, including language model size, prompt design, document chunk size, knowledge base size, retrieval stride, query expansion techniques, Contrastive In-Context Learning knowledge bases, multilingual knowledge bases, and Focus Mode retrieving relevant context at sentence-level. Through extensive experimentation, we provide a detailed analysis of how these factors influence response quality. Our findings offer actionable insights for developing RAG systems, striking a balance between contextual richness and retrieval-generation efficiency, thereby paving the way for more adaptable and high-performing RAG frameworks in diverse real-world scenarios. Our code and implementation details are publicly available.

There is evidence that the driving style of an autonomous vehicle is important to increase the acceptance and trust of the passengers. The driving situation has been found to have a significant influence on human driving behavior. However, current driving style models only partially incorporate driving environment information, limiting the alignment between an agent and the given situation. Therefore, we propose a situation-aware driving style model based on different visual feature encoders pretrained on fleet data, as well as driving behavior predictors, which are adapted to the driving style of a specific driver. Our experiments show that the proposed method outperforms static driving styles significantly and forms plausible situation clusters. Furthermore, we found that feature encoders pretrained on our dataset lead to more precise driving behavior modeling. In contrast, feature encoders pretrained supervised and unsupervised on different data sources lead to more specific situation clusters, which can be utilized to constrain and control the driving style adaptation for specific situations. Moreover, in a real-world setting, where driving style adaptation is happening iteratively, we found the MLP-based behavior predictors achieve good performance initially but suffer from catastrophic forgetting. In contrast, behavior predictors based on situationdependent statistics can learn iteratively from continuous data streams by design. Overall, our experiments show that important information for driving behavior prediction is contained within the visual feature encoder. The dataset is publicly available at huggingface.co/datasets/jHaselberger/SADC-Situation-Awareness-for-Driver-Centric-Driving-Style-Adaptation.

We propose the first joint audio-video generation framework that brings engaging watching and listening experiences simultaneously, towards high-quality realistic videos. To generate joint audio-video pairs, we propose a novel Multi-Modal Diffusion model (i.e., MM-Diffusion), with two-coupled denoising autoencoders. In contrast to existing single-modal diffusion models, MM-Diffusion consists of a sequential multi-modal U-Net for a joint denoising process by design. Two subnets for audio and video learn to gradually generate aligned audio-video pairs from Gaussian noises. To ensure semantic consistency across modalities, we propose a novel random-shift based attention block bridging over the two subnets, which enables efficient cross-modal alignment, and thus reinforces the audio-video fidelity for each other. Extensive experiments show superior results in unconditional audio-video generation, and zero-shot conditional tasks (e.g., video-to-audio). In particular, we achieve the best FVD and FAD on Landscape and AIST++ dancing datasets. Turing tests of 10k votes further demonstrate dominant preferences for our model. The code and pre-trained models can be downloaded at https://github.com/researchmm/MM-Diffusion.

In the realm of autonomous driving, accurate 3D perception is the foundation. However, developing such models relies on extensive human annotations -- a process that is both costly and labor-intensive. To address this challenge from a data representation learning perspective, we introduce SuperFlow, a novel framework designed to harness consecutive LiDAR-camera pairs for establishing spatiotemporal pretraining objectives. SuperFlow stands out by integrating two key designs: 1) a dense-to-sparse consistency regularization, which promotes insensitivity to point cloud density variations during feature learning, and 2) a flow-based contrastive learning module, carefully crafted to extract meaningful temporal cues from readily available sensor calibrations. To further boost learning efficiency, we incorporate a plug-and-play view consistency module that enhances the alignment of the knowledge distilled from camera views. Extensive comparative and ablation studies across 11 heterogeneous LiDAR datasets validate our effectiveness and superiority. Additionally, we observe several interesting emerging properties by scaling up the 2D and 3D backbones during pretraining, shedding light on the future research of 3D foundation models for LiDAR-based perception.

We propose a unified framework for motion control in video generation that seamlessly integrates camera movement, object-level translation, and fine-grained local motion using trajectory-based inputs. In contrast to prior methods that address these motion types through separate modules or task-specific designs, our approach offers a cohesive solution by projecting user-defined trajectories into the latent space of pre-trained image-to-video generation models via a lightweight motion injector. Users can specify keypoints and their motion paths to control localized deformations, entire object motion, virtual camera dynamics, or combinations of these. The injected trajectory signals guide the generative process to produce temporally consistent and semantically aligned motion sequences. Our framework demonstrates superior performance across multiple video motion control tasks, including stylized motion effects (e.g., motion brushes), dynamic viewpoint changes, and precise local motion manipulation. Experiments show that our method provides significantly better controllability and visual quality compared to prior approaches and commercial solutions, while remaining broadly compatible with various state-of-the-art video generation backbones. Project page: https://anytraj.github.io/.

As a potential application of Vehicle-to-Everything (V2X) communication, multi-agent collaborative perception has achieved significant success in 3D object detection. While these methods have demonstrated impressive results on standard benchmarks, the robustness of such approaches in the face of complex real-world environments requires additional verification. To bridge this gap, we introduce the first comprehensive benchmark designed to evaluate the robustness of collaborative perception methods in the presence of natural corruptions typical of real-world environments. Furthermore, we propose DSRC, a robustness-enhanced collaborative perception method aiming to learn Density-insensitive and Semantic-aware collaborative Representation against Corruptions. DSRC consists of two key designs: i) a semantic-guided sparse-to-dense distillation framework, which constructs multi-view dense objects painted by ground truth bounding boxes to effectively learn density-insensitive and semantic-aware collaborative representation; ii) a feature-to-point cloud reconstruction approach to better fuse critical collaborative representation across agents. To thoroughly evaluate DSRC, we conduct extensive experiments on real-world and simulated datasets. The results demonstrate that our method outperforms SOTA collaborative perception methods in both clean and corrupted conditions. Code is available at https://github.com/Terry9a/DSRC.

Film set design plays a pivotal role in cinematic storytelling and shaping the visual atmosphere. However, the traditional process depends on expert-driven manual modeling, which is labor-intensive and time-consuming. To address this issue, we introduce FilmSceneDesigner, an automated scene generation system that emulates professional film set design workflow. Given a natural language description, including scene type, historical period, and style, we design an agent-based chaining framework to generate structured parameters aligned with film set design workflow, guided by prompt strategies that ensure parameter accuracy and coherence. On the other hand, we propose a procedural generation pipeline which executes a series of dedicated functions with the structured parameters for floorplan and structure generation, material assignment, door and window placement, and object retrieval and layout, ultimately constructing a complete film scene from scratch. Moreover, to enhance cinematic realism and asset diversity, we construct SetDepot-Pro, a curated dataset of 6,862 film-specific 3D assets and 733 materials. Experimental results and human evaluations demonstrate that our system produces structurally sound scenes with strong cinematic fidelity, supporting downstream tasks such as virtual previs, construction drawing and mood board creation.

Reward design in reinforcement learning (RL) is challenging since specifying human notions of desired behavior may be difficult via reward functions or require many expert demonstrations. Can we instead cheaply design rewards using a natural language interface? This paper explores how to simplify reward design by prompting a large language model (LLM) such as GPT-3 as a proxy reward function, where the user provides a textual prompt containing a few examples (few-shot) or a description (zero-shot) of the desired behavior. Our approach leverages this proxy reward function in an RL framework. Specifically, users specify a prompt once at the beginning of training. During training, the LLM evaluates an RL agent's behavior against the desired behavior described by the prompt and outputs a corresponding reward signal. The RL agent then uses this reward to update its behavior. We evaluate whether our approach can train agents aligned with user objectives in the Ultimatum Game, matrix games, and the DealOrNoDeal negotiation task. In all three tasks, we show that RL agents trained with our framework are well-aligned with the user's objectives and outperform RL agents trained with reward functions learned via supervised learning

We introduce BikeBench, an engineering design benchmark for evaluating generative models on problems with multiple real-world objectives and constraints. As generative AI's reach continues to grow, evaluating its capability to understand physical laws, human guidelines, and hard constraints grows increasingly important. Engineering product design lies at the intersection of these difficult tasks, providing new challenges for AI capabilities. BikeBench evaluates AI models' capabilities to generate bicycle designs that not only resemble the dataset, but meet specific performance objectives and constraints. To do so, BikeBench quantifies a variety of human-centered and multiphysics performance characteristics, such as aerodynamics, ergonomics, structural mechanics, human-rated usability, and similarity to subjective text or image prompts. Supporting the benchmark are several datasets of simulation results, a dataset of 10,000 human-rated bicycle assessments, and a synthetically generated dataset of 1.6M designs, each with a parametric, CAD/XML, SVG, and PNG representation. BikeBench is uniquely configured to evaluate tabular generative models, large language models (LLMs), design optimization, and hybrid algorithms side-by-side. Our experiments indicate that LLMs and tabular generative models fall short of hybrid GenAI+optimization algorithms in design quality, constraint satisfaction, and similarity scores, suggesting significant room for improvement. We hope that BikeBench, a first-of-its-kind benchmark, will help catalyze progress in generative AI for constrained multi-objective engineering design problems. We provide code, data, an interactive leaderboard, and other resources at https://github.com/Lyleregenwetter/BikeBench.

The core challenge of de novo protein design lies in creating proteins with specific functions or properties, guided by certain conditions. Current models explore to generate protein using structural and evolutionary guidance, which only provide indirect conditions concerning functions and properties. However, textual annotations of proteins, especially the annotations for protein domains, which directly describe the protein's high-level functionalities, properties, and their correlation with target amino acid sequences, remain unexplored in the context of protein design tasks. In this paper, we propose Protein-Annotation Alignment Generation, PAAG, a multi-modality protein design framework that integrates the textual annotations extracted from protein database for controllable generation in sequence space. Specifically, within a multi-level alignment module, PAAG can explicitly generate proteins containing specific domains conditioned on the corresponding domain annotations, and can even design novel proteins with flexible combinations of different kinds of annotations. Our experimental results underscore the superiority of the aligned protein representations from PAAG over 7 prediction tasks. Furthermore, PAAG demonstrates a significant increase in generation success rate (24.7% vs 4.7% in zinc finger, and 54.3% vs 22.0% in the immunoglobulin domain) in comparison to the existing model. We anticipate that PAAG will broaden the horizons of protein design by leveraging the knowledge from between textual annotation and proteins.

Inter-user interference remains a critical bottleneck in wireless communication systems, particularly in the emerging paradigm of semantic communication (SemCom). Compared to traditional systems, inter-user interference in SemCom severely degrades key semantic information, often causing worse performance than Gaussian noise under the same power level. To address this challenge, inspired by the recently proposed concept of Orthogonal Model Division Multiple Access (OMDMA) that leverages semantic orthogonality rooted in the personalized joint source and channel (JSCC) models to distinguish users, we propose a novel, scalable framework that eliminates the need for user-specific JSCC models as did in original OMDMA. Our key innovation lies in shuffle-based orthogonalization, where randomly permuting the positions of JSCC feature vectors transforms inter-user interference into Gaussian-like noise. By assigning each user a unique shuffling pattern, the interference is treated as channel noise, enabling effective mitigation using diffusion models (DMs). This approach not only simplifies system design by requiring a single universal JSCC model but also enhances privacy, as shuffling patterns act as implicit private keys. Additionally, we extend the framework to scenarios involving semantically correlated data. By grouping users based on semantic similarity, a cooperative beamforming strategy is introduced to exploit redundancy in correlated data, further improving system performance. Extensive simulations demonstrate that the proposed method outperforms state-of-the-art multi-user SemCom frameworks, achieving superior semantic fidelity, robustness to interference, and scalability-all without requiring additional training overhead.

Handcrafting heuristics for solving complex planning tasks (e.g., NP-hard combinatorial optimization (CO) problems) is a common practice but requires extensive domain knowledge. Recently, Large Language Model (LLM)-based automatic heuristics design (AHD) methods have shown promise in generating high-quality heuristics without manual intervention. Existing LLM-based AHD methods employ a population to maintain a fixed number of top-performing LLM-generated heuristics and introduce evolutionary computation (EC) to enhance the population iteratively. However, the population-based procedure brings greedy properties, often resulting in convergence to local optima. Instead, to more comprehensively explore the space of heuristics, we propose using Monte Carlo Tree Search (MCTS) for LLM-based heuristic evolution while preserving all LLM-generated heuristics in a tree structure. With a novel thought-alignment process and an exploration-decay technique, the proposed MCTS-AHD method delivers significantly higher-quality heuristics on various complex tasks. Our code is available at https://github.com/zz1358m/MCTS-AHD-master.

Sparse Mixture of Expert (SMoE) models have emerged as a scalable alternative to dense models in language modeling. These models use conditionally activated feedforward subnetworks in transformer blocks, allowing for a separation between total model parameters and per-example computation. However, large token-routed SMoE models face a significant challenge: during inference, the entire model must be used for a sequence or a batch, resulting in high latencies in a distributed setting that offsets the advantages of per-token sparse activation. Our research explores task-specific model pruning to inform decisions about designing SMoE architectures, mainly modulating the choice of expert counts in pretraining. We investigate whether such pruned models offer advantages over smaller SMoE models trained from scratch, when evaluating and comparing them individually on tasks. To that end, we introduce an adaptive task-aware pruning technique UNCURL to reduce the number of experts per MoE layer in an offline manner post-training. Our findings reveal a threshold pruning factor for the reduction that depends on the number of experts used in pretraining, above which, the reduction starts to degrade model performance. These insights contribute to our understanding of model design choices when pretraining with SMoE architectures, particularly useful when considering task-specific inference optimization for later stages.

The design of functional materials with desired properties is essential in driving technological advances in areas like energy storage, catalysis, and carbon capture. Generative models provide a new paradigm for materials design by directly generating entirely novel materials given desired property constraints. Despite recent progress, current generative models have low success rate in proposing stable crystals, or can only satisfy a very limited set of property constraints. Here, we present MatterGen, a model that generates stable, diverse inorganic materials across the periodic table and can further be fine-tuned to steer the generation towards a broad range of property constraints. To enable this, we introduce a new diffusion-based generative process that produces crystalline structures by gradually refining atom types, coordinates, and the periodic lattice. We further introduce adapter modules to enable fine-tuning towards any given property constraints with a labeled dataset. Compared to prior generative models, structures produced by MatterGen are more than twice as likely to be novel and stable, and more than 15 times closer to the local energy minimum. After fine-tuning, MatterGen successfully generates stable, novel materials with desired chemistry, symmetry, as well as mechanical, electronic and magnetic properties. Finally, we demonstrate multi-property materials design capabilities by proposing structures that have both high magnetic density and a chemical composition with low supply-chain risk. We believe that the quality of generated materials and the breadth of MatterGen's capabilities represent a major advancement towards creating a universal generative model for materials design.

This paper presents a data-driven, task-specific paradigm for experimental design, to shorten acquisition time, reduce costs, and accelerate the deployment of imaging devices. Current approaches in experimental design focus on model-parameter estimation and require specification of a particular model, whereas in imaging, other tasks may drive the design. Furthermore, such approaches often lead to intractable optimization problems in real-world imaging applications. Here we present a new paradigm for experimental design that simultaneously optimizes the design (set of image channels) and trains a machine-learning model to execute a user-specified image-analysis task. The approach obtains data densely-sampled over the measurement space (many image channels) for a small number of acquisitions, then identifies a subset of channels of prespecified size that best supports the task. We propose a method: TADRED for TAsk-DRiven Experimental Design in imaging, to identify the most informative channel-subset whilst simultaneously training a network to execute the task given the subset. Experiments demonstrate the potential of TADRED in diverse imaging applications: several clinically-relevant tasks in magnetic resonance imaging; and remote sensing and physiological applications of hyperspectral imaging. Results show substantial improvement over classical experimental design, two recent application-specific methods within the new paradigm, and state-of-the-art approaches in supervised feature selection. We anticipate further applications of our approach. Code is available: https://github.com/sbb-gh/experimental-design-multichannel

Large language model (LLM) agents have demonstrated strong capabilities across diverse domains. However, designing high-performing agentic systems remains challenging. Existing agent search methods suffer from three major limitations: (1) an emphasis on optimizing agentic workflows while under-utilizing proven human-designed components such as memory, planning, and tool use; (2) high evaluation costs, as each newly generated agent must be fully evaluated on benchmarks; and (3) inefficient search in large search space. In this work, we introduce a comprehensive framework to address these challenges. First, We propose a hierarchical search space that jointly models agentic workflow and composable functional components, enabling richer agentic system designs. Building on this structured design space, we introduce a predictive value model that estimates agent performance given agentic system and task description, allowing for efficient, low-cost evaluation during the search process. Finally, we present a hierarchical Monte Carlo Tree Search (MCTS) strategy informed by uncertainty to guide the search. Experiments on seven benchmarks, covering embodied, math, web, tool, and game, show that our method achieves an average performance gain of 8.34\% over state-of-the-art baselines and exhibits faster search progress with steeper improvement trajectories. Code repo is available at https://github.com/Ericccc02/AgentSwift.

Traditional molecular string representations, such as SMILES, often pose challenges for AI-driven molecular design due to their non-sequential depiction of molecular substructures. To address this issue, we introduce Sequential Attachment-based Fragment Embedding (SAFE), a novel line notation for chemical structures. SAFE reimagines SMILES strings as an unordered sequence of interconnected fragment blocks while maintaining full compatibility with existing SMILES parsers. It streamlines complex generative tasks, including scaffold decoration, fragment linking, polymer generation, and scaffold hopping, while facilitating autoregressive generation for fragment-constrained design, thereby eliminating the need for intricate decoding or graph-based models. We demonstrate the effectiveness of SAFE by training an 87-million-parameter GPT2-like model on a dataset containing 1.1 billion SAFE representations. Through extensive experimentation, we show that our SAFE-GPT model exhibits versatile and robust optimization performance. SAFE opens up new avenues for the rapid exploration of chemical space under various constraints, promising breakthroughs in AI-driven molecular design.

Large Language Models (LLMs) offer transformative capabilities for hardware design automation, particularly in Verilog code generation. However, they also pose significant data security challenges, including Verilog evaluation data contamination, intellectual property (IP) design leakage, and the risk of malicious Verilog generation. We introduce SALAD, a comprehensive assessment that leverages machine unlearning to mitigate these threats. Our approach enables the selective removal of contaminated benchmarks, sensitive IP and design artifacts, or malicious code patterns from pre-trained LLMs, all without requiring full retraining. Through detailed case studies, we demonstrate how machine unlearning techniques effectively reduce data security risks in LLM-aided hardware design.

Protein family design emerges as a promising alternative by combining the advantages of de novo protein design and mutation-based directed evolution.In this paper, we propose ProfileBFN, the Profile Bayesian Flow Networks, for specifically generative modeling of protein families. ProfileBFN extends the discrete Bayesian Flow Network from an MSA profile perspective, which can be trained on single protein sequences by regarding it as a degenerate profile, thereby achieving efficient protein family design by avoiding large-scale MSA data construction and training. Empirical results show that ProfileBFN has a profound understanding of proteins. When generating diverse and novel family proteins, it can accurately capture the structural characteristics of the family. The enzyme produced by this method is more likely than the previous approach to have the corresponding function, offering better odds of generating diverse proteins with the desired functionality.

Visual layout plays a critical role in graphic design fields such as advertising, posters, and web UI design. The recent trend towards content-aware layout generation through generative models has shown promise, yet it often overlooks the semantic intricacies of layout design by treating it as a simple numerical optimization. To bridge this gap, we introduce PosterLlama, a network designed for generating visually and textually coherent layouts by reformatting layout elements into HTML code and leveraging the rich design knowledge embedded within language models. Furthermore, we enhance the robustness of our model with a unique depth-based poster augmentation strategy. This ensures our generated layouts remain semantically rich but also visually appealing, even with limited data. Our extensive evaluations across several benchmarks demonstrate that PosterLlama outperforms existing methods in producing authentic and content-aware layouts. It supports an unparalleled range of conditions, including but not limited to unconditional layout generation, element conditional layout generation, layout completion, among others, serving as a highly versatile user manipulation tool.

Deep generative diffusion models are a promising avenue for 3D de novo molecular design in materials science and drug discovery. However, their utility is still limited by suboptimal performance on large molecular structures and limited training data. To address this gap, we explore the design space of E(3)-equivariant diffusion models, focusing on previously unexplored areas. Our extensive comparative analysis evaluates the interplay between continuous and discrete state spaces. From this investigation, we present the EQGAT-diff model, which consistently outperforms established models for the QM9 and GEOM-Drugs datasets. Significantly, EQGAT-diff takes continuous atom positions, while chemical elements and bond types are categorical and uses time-dependent loss weighting, substantially increasing training convergence, the quality of generated samples, and inference time. We also showcase that including chemically motivated additional features like hybridization states in the diffusion process enhances the validity of generated molecules. To further strengthen the applicability of diffusion models to limited training data, we investigate the transferability of EQGAT-diff trained on the large PubChem3D dataset with implicit hydrogen atoms to target different data distributions. Fine-tuning EQGAT-diff for just a few iterations shows an efficient distribution shift, further improving performance throughout data sets. Finally, we test our model on the Crossdocked data set for structure-based de novo ligand generation, underlining the importance of our findings showing state-of-the-art performance on Vina docking scores.

Antibodies are Y-shaped proteins that neutralize pathogens and constitute the core of our adaptive immune system. De novo generation of new antibodies that target specific antigens holds the key to accelerating vaccine discovery. However, this co-design of the amino acid sequence and the 3D structure subsumes and accentuates some central challenges from multiple tasks, including protein folding (sequence to structure), inverse folding (structure to sequence), and docking (binding). We strive to surmount these challenges with a new generative model AbODE that extends graph PDEs to accommodate both contextual information and external interactions. Unlike existing approaches, AbODE uses a single round of full-shot decoding and elicits continuous differential attention that encapsulates and evolves with latent interactions within the antibody as well as those involving the antigen. We unravel fundamental connections between AbODE and temporal networks as well as graph-matching networks. The proposed model significantly outperforms existing methods on standard metrics across benchmarks.

The remarkable capabilities and intricate nature of Artificial Intelligence (AI) have dramatically escalated the imperative for specialized AI accelerators. Nonetheless, designing these accelerators for various AI workloads remains both labor- and time-intensive. While existing design exploration and automation tools can partially alleviate the need for extensive human involvement, they still demand substantial hardware expertise, posing a barrier to non-experts and stifling AI accelerator development. Motivated by the astonishing potential of large language models (LLMs) for generating high-quality content in response to human language instructions, we embark on this work to examine the possibility of harnessing LLMs to automate AI accelerator design. Through this endeavor, we develop GPT4AIGChip, a framework intended to democratize AI accelerator design by leveraging human natural languages instead of domain-specific languages. Specifically, we first perform an in-depth investigation into LLMs' limitations and capabilities for AI accelerator design, thus aiding our understanding of our current position and garnering insights into LLM-powered automated AI accelerator design. Furthermore, drawing inspiration from the above insights, we develop a framework called GPT4AIGChip, which features an automated demo-augmented prompt-generation pipeline utilizing in-context learning to guide LLMs towards creating high-quality AI accelerator design. To our knowledge, this work is the first to demonstrate an effective pipeline for LLM-powered automated AI accelerator generation. Accordingly, we anticipate that our insights and framework can serve as a catalyst for innovations in next-generation LLM-powered design automation tools.

Generating molecules with high binding affinities to target proteins (a.k.a. structure-based drug design) is a fundamental and challenging task in drug discovery. Recently, deep generative models have achieved remarkable success in generating 3D molecules conditioned on the protein pocket. However, most existing methods consider molecular generation for protein pockets independently while neglecting the underlying connections such as subpocket-level similarities. Subpockets are the local protein environments of ligand fragments and pockets with similar subpockets may bind the same molecular fragment (motif) even though their overall structures are different. Therefore, the trained models can hardly generalize to unseen protein pockets in real-world applications. In this paper, we propose a novel method DrugGPS for generalizable structure-based drug design. With the biochemical priors, we propose to learn subpocket prototypes and construct a global interaction graph to model the interactions between subpocket prototypes and molecular motifs. Moreover, a hierarchical graph transformer encoder and motif-based 3D molecule generation scheme are used to improve the model's performance. The experimental results show that our model consistently outperforms baselines in generating realistic drug candidates with high affinities in challenging out-of-distribution settings.

Antibody design is an essential yet challenging task in various domains like therapeutics and biology. There are two major defects in current learning-based methods: 1) tackling only a certain subtask of the whole antibody design pipeline, making them suboptimal or resource-intensive. 2) omitting either the framework regions or side chains, thus incapable of capturing the full-atom geometry. To address these pitfalls, we propose dynamic Multi-channel Equivariant grAph Network (dyMEAN), an end-to-end full-atom model for E(3)-equivariant antibody design given the epitope and the incomplete sequence of the antibody. Specifically, we first explore structural initialization as a knowledgeable guess of the antibody structure and then propose shadow paratope to bridge the epitope-antibody connections. Both 1D sequences and 3D structures are updated via an adaptive multi-channel equivariant encoder that is able to process protein residues of variable sizes when considering full atoms. Finally, the updated antibody is docked to the epitope via the alignment of the shadow paratope. Experiments on epitope-binding CDR-H3 design, complex structure prediction, and affinity optimization demonstrate the superiority of our end-to-end framework and full-atom modeling.

AI-driven discovery can greatly reduce design time and enhance new therapeutics' effectiveness. Models using simulators explore broad design spaces but risk violating implicit constraints due to a lack of experimental priors. For example, in a new analysis we performed on a diverse set of models on the GuacaMol benchmark using supervised classifiers, over 60\% of molecules proposed had high probability of being mutagenic. In this work, we introduce \ourdataset, a dataset of priors for design problems extracted from literature describing compounds used in lab settings. It is constructed with LLM pipelines for discovering therapeutic entities in relevant paragraphs and summarizing information in concise fair-use facts. \ourdataset~ consists of 32.3 million pairs of natural language facts, and appropriate entity representations (i.e. SMILES or refseq IDs). To demonstrate the potential of the data, we train LLM, CLIP, and LLava architectures to reason jointly about text and design targets and evaluate on tasks from the Therapeutic Data Commons (TDC). \ourdataset~is highly effective for creating models with strong priors: in supervised prediction problems that use our data as pretraining, our best models with 15M learnable parameters outperform larger 2B TxGemma on both regression and classification TDC tasks, and perform comparably to 9B models on average. Models built with \ourdataset~can be used as constraints while optimizing for novel molecules in GuacaMol, resulting in proposals that are safer and nearly as effective. We release our dataset at https://huggingface.co/datasets/medexanon/Medex{huggingface.co/datasets/medexanon/Medex}, and will provide expanded versions as available literature grows.

This paper introduces M^{3}-20M, a large-scale Multi-Modal Molecular dataset that contains over 20 million molecules. Designed to support AI-driven drug design and discovery, M^{3}-20M is 71 times more in the number of molecules than the largest existing dataset, providing an unprecedented scale that can highly benefit training or fine-tuning large (language) models with superior performance for drug design and discovery. This dataset integrates one-dimensional SMILES, two-dimensional molecular graphs, three-dimensional molecular structures, physicochemical properties, and textual descriptions collected through web crawling and generated by using GPT-3.5, offering a comprehensive view of each molecule. To demonstrate the power of M^{3}-20M in drug design and discovery, we conduct extensive experiments on two key tasks: molecule generation and molecular property prediction, using large language models including GLM4, GPT-3.5, and GPT-4. Our experimental results show that M^{3}-20M can significantly boost model performance in both tasks. Specifically, it enables the models to generate more diverse and valid molecular structures and achieve higher property prediction accuracy than the existing single-modal datasets, which validates the value and potential of M^{3}-20M in supporting AI-driven drug design and discovery. The dataset is available at https://github.com/bz99bz/M-3.

Structure-Based Drug Design (SBDD) is a powerful strategy in computational drug discovery, utilizing three-dimensional protein structures to guide the design of molecules with improved binding affinity. However, capturing complex protein-ligand interactions across multiple scales remains challenging, as current methods often overlook the hierarchical organization and intrinsic asymmetry of these interactions. To address these limitations, we propose MSCoD, a novel Bayesian updating-based generative framework for structure-based drug design. In our MSCoD, Multi-Scale Information Bottleneck (MSIB) was developed, which enables semantic compression at multiple abstraction levels for efficient hierarchical feature extraction. Furthermore, a multi-head cooperative attention (MHCA) mechanism was developed, which employs asymmetric protein-to-ligand attention to capture diverse interaction types while addressing the dimensionality disparity between proteins and ligands. Empirical studies showed that MSCoD outperforms state-of-the-art methods on the benchmark dataset. Case studies on challenging targets such as KRAS G12D further demonstrate its applicability in real-world scenarios. The code and data underlying this article are freely available at https://github.com/xulong0826/MSCoD.

This paper demonstrates that language models are strong structure-based protein designers. We present LM-Design, a generic approach to reprogramming sequence-based protein language models (pLMs), that have learned massive sequential evolutionary knowledge from the universe of natural protein sequences, to acquire an immediate capability to design preferable protein sequences for given folds. We conduct a structural surgery on pLMs, where a lightweight structural adapter is implanted into pLMs and endows it with structural awareness. During inference, iterative refinement is performed to effectively optimize the generated protein sequences. Experiments show that LM-Design improves the state-of-the-art results by a large margin, leading to up to 4% to 12% accuracy gains in sequence recovery (e.g., 55.65%/56.63% on CATH 4.2/4.3 single-chain benchmarks, and >60% when designing protein complexes). We provide extensive and in-depth analyses, which verify that LM-Design can (1) indeed leverage both structural and sequential knowledge to accurately handle structurally non-deterministic regions, (2) benefit from scaling data and model size, and (3) generalize to other proteins (e.g., antibodies and de novo proteins)

We present MaskMark, a simple, efficient and flexible framework for image watermarking. MaskMark has two variants: MaskMark-D, which supports global watermark embedding, watermark localization, and local watermark extraction for applications such as tamper detection, and MaskMark-ED, which focuses on local watermark embedding and extraction with enhanced robustness in small regions, enabling localized image protection. Built upon the classical Encoder- Distortion-Decoder training paradigm, MaskMark-D introduces a simple masking mechanism during the decoding stage to support both global and local watermark extraction. A mask is applied to the watermarked image before extraction, allowing the decoder to focus on selected regions and learn local extraction. A localization module is also integrated into the decoder to identify watermark regions during inference, reducing interference from irrelevant content and improving accuracy. MaskMark-ED extends this design by incorporating the mask into the encoding stage as well, guiding the encoder to embed the watermark in designated local regions for enhanced robustness. Comprehensive experiments show that MaskMark achieves state-of-the-art performance in global watermark extraction, local watermark extraction, watermark localization, and multi-watermark embedding. It outperforms all existing baselines, including the recent leading model WAM for local watermarking, while preserving high visual quality of the watermarked images. MaskMark is also flexible, by adjusting the distortion layer, it can adapt to different robustness requirements with just a few steps of fine-tuning. Moreover, our approach is efficient and easy to optimize, requiring only 20 hours on a single A6000 GPU with just 1/15 the computational cost of WAM.

Differentially Private Stochastic Gradient Descent (DP-SGD) limits the amount of private information deep learning models can memorize during training. This is achieved by clipping and adding noise to the model's gradients, and thus networks with more parameters require proportionally stronger perturbation. As a result, large models have difficulties learning useful information, rendering training with DP-SGD exceedingly difficult on more challenging training tasks. Recent research has focused on combating this challenge through training adaptations such as heavy data augmentation and large batch sizes. However, these techniques further increase the computational overhead of DP-SGD and reduce its practical applicability. In this work, we propose using the principle of sparse model design to solve precisely such complex tasks with fewer parameters, higher accuracy, and in less time, thus serving as a promising direction for DP-SGD. We achieve such sparsity by design by introducing equivariant convolutional networks for model training with Differential Privacy. Using equivariant networks, we show that small and efficient architecture design can outperform current state-of-the-art models with substantially lower computational requirements. On CIFAR-10, we achieve an increase of up to 9% in accuracy while reducing the computation time by more than 85%. Our results are a step towards efficient model architectures that make optimal use of their parameters and bridge the privacy-utility gap between private and non-private deep learning for computer vision.

Recent advancements in text-to-image generation with diffusion models have yielded remarkable results synthesizing highly realistic and diverse images. However, these models still encounter difficulties when generating images from prompts that demand spatial or common sense reasoning. We propose to equip diffusion models with enhanced reasoning capabilities by using off-the-shelf pretrained large language models (LLMs) in a novel two-stage generation process. First, we adapt an LLM to be a text-guided layout generator through in-context learning. When provided with an image prompt, an LLM outputs a scene layout in the form of bounding boxes along with corresponding individual descriptions. Second, we steer a diffusion model with a novel controller to generate images conditioned on the layout. Both stages utilize frozen pretrained models without any LLM or diffusion model parameter optimization. We validate the superiority of our design by demonstrating its ability to outperform the base diffusion model in accurately generating images according to prompts that necessitate both language and spatial reasoning. Additionally, our method naturally allows dialog-based scene specification and is able to handle prompts in a language that is not well-supported by the underlying diffusion model.

Multimodal Large Language Models (MLLMs) have made significant progress in bridging visual perception with high-level textual reasoning. However, they face a fundamental contradiction: while excelling at complex semantic understanding, these models often fail at basic visual tasks that require precise detail perception. This deficiency primarily stems from the prevalent architectural reliance on a single vision encoder optimized for high-level semantic alignment, which inherently sacrifices the ability to capture fine-grained visual information. To address this issue, we introduce Fusion to Enhance (FtZ), a novel vision tower framework. FtZ moves beyond the single-encoder design by innovatively composing a semantically powerful anchor encoder with a perception-rich augmenting encoder via a lightweight Multi-Head Cross-Attention mechanism. Experimental results demonstrate that on several challenging benchmarks demanding fine-grained visual understanding, such as TextVQA, POPE, MMMU, MME and MM-Vet, our FtZ model significantly outperforms baselines that use only a single encoder or existing feature fusion methods. This work proves that composing heterogeneous expert encoders is an efficient and effective path to overcoming the visual perception bottleneck in current MLLMs, offering a new design paradigm for building next-generation AI systems with stronger perceptual capabilities.

In modern Very Large Scale Integrated (VLSI) circuit design flow, the Register-Transfer Level (RTL) stage presents a critical opportunity for timing optimization. Addressing timing violations at this early stage is essential, as modern systems demand higher speeds, where even minor timing violations can lead to functional failures or system crashes. However, traditional timing optimization heavily relies on manual expertise, requiring engineers to iteratively analyze timing reports and debug. To automate this process, this paper proposes ViTAD, a method that efficiently analyzes the root causes of timing violations and dynamically generates targeted repair strategies. Specifically, we first parse Verilog code and timing reports to construct a Signal Timing Dependency Graph (STDG). Based on the STDG, we perform violation path analysis and use large language models (LLMs) to infer the root causes of violations. Finally, by analyzing the causes of violations, we selectively retrieve relevant debugging knowledge from a domain-specific knowledge base to generate customized repair solutions. To evaluate the effectiveness of our method, we construct a timing violation dataset based on real-world open-source projects. This dataset contains 54 cases of violations. Experimental results show that our method achieves a 73.68% success rate in repairing timing violations, while the baseline using only LLM is 54.38%. Our method improves the success rate by 19.30%.

Large Language Models (LLMs) have demonstrated their potential in hardware design tasks, such as Hardware Description Language (HDL) generation and debugging. Yet, their performance in real-world, repository-level HDL projects with thousands or even tens of thousands of code lines is hindered. To this end, we propose HDLxGraph, a novel framework that integrates Graph Retrieval Augmented Generation (Graph RAG) with LLMs, introducing HDL-specific graph representations by incorporating Abstract Syntax Trees (ASTs) and Data Flow Graphs (DFGs) to capture both code graph view and hardware graph view. HDLxGraph utilizes a dual-retrieval mechanism that not only mitigates the limited recall issues inherent in similarity-based semantic retrieval by incorporating structural information, but also enhances its extensibility to various real-world tasks by a task-specific retrieval finetuning. Additionally, to address the lack of comprehensive HDL search benchmarks, we introduce HDLSearch, a multi-granularity evaluation dataset derived from real-world repository-level projects. Experimental results demonstrate that HDLxGraph significantly improves average search accuracy, debugging efficiency and completion quality by 12.04%, 12.22% and 5.04% compared to similarity-based RAG, respectively. The code of HDLxGraph and collected HDLSearch benchmark are available at https://github.com/Nick-Zheng-Q/HDLxGraph.

The ability to discover new materials with desirable properties is critical for numerous applications from helping mitigate climate change to advances in next generation computing hardware. AI has the potential to accelerate materials discovery and design by more effectively exploring the chemical space compared to other computational methods or by trial-and-error. While substantial progress has been made on AI for materials data, benchmarks, and models, a barrier that has emerged is the lack of publicly available training data and open pre-trained models. To address this, we present a Meta FAIR release of the Open Materials 2024 (OMat24) large-scale open dataset and an accompanying set of pre-trained models. OMat24 contains over 110 million density functional theory (DFT) calculations focused on structural and compositional diversity. Our EquiformerV2 models achieve state-of-the-art performance on the Matbench Discovery leaderboard and are capable of predicting ground-state stability and formation energies to an F1 score above 0.9 and an accuracy of 20 meV/atom, respectively. We explore the impact of model size, auxiliary denoising objectives, and fine-tuning on performance across a range of datasets including OMat24, MPtraj, and Alexandria. The open release of the OMat24 dataset and models enables the research community to build upon our efforts and drive further advancements in AI-assisted materials science.

Modern technology driven information systems are part of our daily lives. However, this deep integration poses new challenges to the human computer interaction (HCI) professionals. With the rapid growth of mobile and cloud computing and the Internet of Things (IoT), the demand for HCI specialists to design user-friendly and adaptable interfaces has never been more pressing. Especially for diverse user groups such as children, the elderly and people with disabilities who need interfaces tailored to their needs regardless of time and location. This study reviewed 50 recent papers on HCI interface design for modern information systems. The goal is to see how well these methods address the demands of current technology. The findings show that most HCI design methods are still based on old desktop models and do not support mobile users and location-based services well. Most existing interface design guidelines do not align with the flexibility and dynamism of emerging technologies. The goal of this study is to improve interface design by combining agile methodologies with human-centered design principles. Future studies should also incorporate both qualitative and quantitative approaches, particularly in the context of cloud-based technologies and organizational information systems. This approach aims to bridge the gap between current interface design practices and the changing technological landscape.

High-Level Synthesis (HLS) plays a crucial role in modern hardware design by transforming high-level code into optimized hardware implementations. However, progress in applying machine learning (ML) to HLS optimization has been hindered by a shortage of sufficiently large and diverse datasets. To bridge this gap, we introduce ForgeHLS, a large-scale, open-source dataset explicitly designed for ML-driven HLS research. ForgeHLS comprises over 400k diverse designs generated from 846 kernels covering a broad range of application domains, consuming over 200k CPU hours during dataset construction. Each kernel includes systematically automated pragma insertions (loop unrolling, pipelining, array partitioning), combined with extensive design space exploration using Bayesian optimization. Compared to existing datasets, ForgeHLS significantly enhances scale, diversity, and design coverage. We further define and evaluate representative downstream tasks in Quality of Result (QoR) prediction and automated pragma exploration, clearly demonstrating ForgeHLS utility for developing and improving ML-based HLS optimization methodologies. The dataset and code are public at https://github.com/zedong-peng/ForgeHLS.

3D Vision-Language Pre-training (3D-VLP) aims to provide a pre-train model which can bridge 3D scenes with natural language, which is an important technique for embodied intelligence. However, current 3D-VLP datasets are hindered by limited scene-level diversity and insufficient fine-grained annotations (only 1.2K scenes and 280K textual annotations in ScanScribe), primarily due to the labor-intensive of collecting and annotating 3D scenes. To overcome these obstacles, we construct SynVL3D, a comprehensive synthetic scene-text corpus with 10K indoor scenes and 1M descriptions at object, view, and room levels, which has the advantages of diverse scene data, rich textual descriptions, multi-grained 3D-text associations, and low collection cost. Utilizing the rich annotations in SynVL3D, we pre-train a simple and unified Transformer for aligning 3D and language with multi-grained pretraining tasks. Moreover, we propose a synthetic-to-real domain adaptation in downstream task fine-tuning process to address the domain shift. Through extensive experiments, we verify the effectiveness of our model design by achieving state-of-the-art performance on downstream tasks including visual grounding, dense captioning, and question answering.

Large Language Models (LLMs) have proved effective and efficient in generating code, leading to their utilization within the hardware design process. Prior works evaluating LLMs' abilities for register transfer level code generation solely focus on functional correctness. However, the creativity associated with these LLMs, or the ability to generate novel and unique solutions, is a metric not as well understood, in part due to the challenge of quantifying this quality. To address this research gap, we present CreativeEval, a framework for evaluating the creativity of LLMs within the context of generating hardware designs. We quantify four creative sub-components, fluency, flexibility, originality, and elaboration, through various prompting and post-processing techniques. We then evaluate multiple popular LLMs (including GPT models, CodeLlama, and VeriGen) upon this creativity metric, with results indicating GPT-3.5 as the most creative model in generating hardware designs.

We present a novel unified bilevel optimization-based framework, PARL, formulated to address the recently highlighted critical issue of policy alignment in reinforcement learning using utility or preference-based feedback. We identify a major gap within current algorithmic designs for solving policy alignment due to a lack of precise characterization of the dependence of the alignment objective on the data generated by policy trajectories. This shortfall contributes to the sub-optimal performance observed in contemporary algorithms. Our framework addressed these concerns by explicitly parameterizing the distribution of the upper alignment objective (reward design) by the lower optimal variable (optimal policy for the designed reward). Interestingly, from an optimization perspective, our formulation leads to a new class of stochastic bilevel problems where the stochasticity at the upper objective depends upon the lower-level variable. To demonstrate the efficacy of our formulation in resolving alignment issues in RL, we devised an algorithm named A-PARL to solve PARL problem, establishing sample complexity bounds of order O(1/T). Our empirical results substantiate that the proposed PARL can address the alignment concerns in RL by showing significant improvements (up to 63\% in terms of required samples) for policy alignment in large-scale environments of the Deepmind control suite and Meta world tasks.

With the advent of deep generative models in computational chemistry, in silico anticancer drug design has undergone an unprecedented transformation. While state-of-the-art deep learning approaches have shown potential in generating compounds with desired chemical properties, they disregard the genetic profile and properties of the target disease. Here, we introduce the first generative model capable of tailoring anticancer compounds for a specific biomolecular profile. Using a RL framework, the transcriptomic profiles of cancer cells are used as a context for the generation of candidate molecules. Our molecule generator combines two separately pretrained variational autoencoders (VAEs) - the first VAE encodes transcriptomic profiles into a smooth, latent space which in turn is used to condition a second VAE to generate novel molecular structures on the given transcriptomic profile. The generative process is optimized through PaccMann, a previously developed drug sensitivity prediction model to obtain effective anticancer compounds for the given context (i.e., transcriptomic profile). We demonstrate how the molecule generation can be biased towards compounds with high predicted inhibitory effect against individual cell lines or specific cancer sites. We verify our approach by investigating candidate drugs generated against specific cancer types and find the highest structural similarity to existing compounds with known efficacy against these cancer types. We envision our approach to transform in silico anticancer drug design by leveraging the biomolecular characteristics of the disease in order to increase success rates in lead compound discovery.

Given an unconditional generative model and a predictor for a target property (e.g., a classifier), the goal of training-free guidance is to generate samples with desirable target properties without additional training. As a highly efficient technique for steering generative models toward flexible outcomes, training-free guidance has gained increasing attention in diffusion models. However, existing methods only handle data in continuous spaces, while many scientific applications involve both continuous and discrete data (referred to as multimodality). Another emerging trend is the growing use of the simple and general flow matching framework in building generative foundation models, where guided generation remains under-explored. To address this, we introduce TFG-Flow, a novel training-free guidance method for multimodal generative flow. TFG-Flow addresses the curse-of-dimensionality while maintaining the property of unbiased sampling in guiding discrete variables. We validate TFG-Flow on four molecular design tasks and show that TFG-Flow has great potential in drug design by generating molecules with desired properties.

We present DanceText, a training-free framework for multilingual text editing in images, designed to support complex geometric transformations and achieve seamless foreground-background integration. While diffusion-based generative models have shown promise in text-guided image synthesis, they often lack controllability and fail to preserve layout consistency under non-trivial manipulations such as rotation, translation, scaling, and warping. To address these limitations, DanceText introduces a layered editing strategy that separates text from the background, allowing geometric transformations to be performed in a modular and controllable manner. A depth-aware module is further proposed to align appearance and perspective between the transformed text and the reconstructed background, enhancing photorealism and spatial consistency. Importantly, DanceText adopts a fully training-free design by integrating pretrained modules, allowing flexible deployment without task-specific fine-tuning. Extensive experiments on the AnyWord-3M benchmark demonstrate that our method achieves superior performance in visual quality, especially under large-scale and complex transformation scenarios. Code is avaible at https://github.com/YuZhenyuLindy/DanceText.git.

In this work we introduce RITA: a suite of autoregressive generative models for protein sequences, with up to 1.2 billion parameters, trained on over 280 million protein sequences belonging to the UniRef-100 database. Such generative models hold the promise of greatly accelerating protein design. We conduct the first systematic study of how capabilities evolve with model size for autoregressive transformers in the protein domain: we evaluate RITA models in next amino acid prediction, zero-shot fitness, and enzyme function prediction, showing benefits from increased scale. We release the RITA models openly, to the benefit of the research community.

Quantum computing has promised significant improvement in solving difficult computational tasks over classical computers. Designing quantum circuits for practical use, however, is not a trivial objective and requires expert-level knowledge. To aid this endeavor, this paper proposes a machine learning-based method to construct quantum circuit architectures. Previous works have demonstrated that classical deep reinforcement learning (DRL) algorithms can successfully construct quantum circuit architectures without encoded physics knowledge. However, these DRL-based works are not generalizable to settings with changing device noises, thus requiring considerable amounts of training resources to keep the RL models up-to-date. With this in mind, we incorporated continual learning to enhance the performance of our algorithm. In this paper, we present the Probabilistic Policy Reuse with deep Q-learning (PPR-DQL) framework to tackle this circuit design challenge. By conducting numerical simulations over various noise patterns, we demonstrate that the RL agent with PPR was able to find the quantum gate sequence to generate the two-qubit Bell state faster than the agent that was trained from scratch. The proposed framework is general and can be applied to other quantum gate synthesis or control problems -- including the automatic calibration of quantum devices.

Vision-language models (VLMs) have made significant progress in recent visual-question-answering (VQA) benchmarks that evaluate complex visio-linguistic reasoning. However, are these models truly effective? In this work, we show that VLMs still struggle with natural images and questions that humans can easily answer, which we term natural adversarial samples. We also find it surprisingly easy to generate these VQA samples from natural image-text corpora using off-the-shelf models like CLIP and ChatGPT. We propose a semi-automated approach to collect a new benchmark, NaturalBench, for reliably evaluating VLMs with 10,000 human-verified VQA samples. Crucially, we adopt a vision-centric design by pairing each question with two images that yield different answers, preventing blind solutions from answering without using the images. This makes NaturalBench more challenging than previous benchmarks that can be solved with commonsense priors. We evaluate 53 state-of-the-art VLMs on NaturalBench, showing that models like LLaVA-OneVision, Cambrian-1, Llama3.2-Vision, Molmo, Qwen2-VL, and even GPT-4o lag 50%-70% behind human performance (over 90%). We analyze why NaturalBench is hard from two angles: (1) Compositionality: Solving NaturalBench requires diverse visio-linguistic skills, including understanding attribute bindings, object relationships, and advanced reasoning like logic and counting. To this end, unlike prior work that uses a single tag per sample, we tag each NaturalBench sample with 1 to 8 skill tags for fine-grained evaluation. (2) Biases: NaturalBench exposes severe biases in VLMs, as models often choose the same answer regardless of the image. Lastly, we apply our benchmark curation method to diverse data sources, including long captions (over 100 words) and non-English languages like Chinese and Hindi, highlighting its potential for dynamic evaluations of VLMs.

Scaling model size significantly challenges the deployment and inference of Large Language Models (LLMs). Due to the redundancy in LLM weights, recent research has focused on pushing weight-only quantization to extremely low-bit (even down to 2 bits). It reduces memory requirements, optimizes storage costs, and decreases memory bandwidth needs during inference. However, due to numerical representation limitations, traditional scalar-based weight quantization struggles to achieve such extreme low-bit. Recent research on Vector Quantization (VQ) for LLMs has demonstrated the potential for extremely low-bit model quantization by compressing vectors into indices using lookup tables. In this paper, we introduce Vector Post-Training Quantization (VPTQ) for extremely low-bit quantization of LLMs. We use Second-Order Optimization to formulate the LLM VQ problem and guide our quantization algorithm design by solving the optimization. We further refine the weights using Channel-Independent Second-Order Optimization for a granular VQ. In addition, by decomposing the optimization problem, we propose a brief and effective codebook initialization algorithm. We also extend VPTQ to support residual and outlier quantization, which enhances model accuracy and further compresses the model. Our experimental results show that VPTQ reduces model quantization perplexity by 0.01-0.34 on LLaMA-2, 0.38-0.68 on Mistral-7B, 4.41-7.34 on LLaMA-3 over SOTA at 2-bit, with an average accuracy improvement of 0.79-1.5% on LLaMA-2, 1% on Mistral-7B, 11-22% on LLaMA-3 on QA tasks on average. We only utilize 10.4-18.6% of the quantization algorithm execution time, resulting in a 1.6-1.8times increase in inference throughput compared to SOTA.

Early exiting has recently emerged as a promising technique for accelerating large language models (LLMs) by effectively reducing the hardware computation and memory access. In this paper, we present SpecEE, a fast LLM inference engine with speculative early exiting. (1) At the algorithm level, we propose the speculation-based lightweight predictor design by exploiting the probabilistic correlation between the speculative tokens and the correct results and high parallelism of GPUs. (2) At the system level, we point out that not all layers need a predictor and design the two-level heuristic predictor scheduling engine based on skewed distribution and contextual similarity. (3) At the mapping level, we point out that different decoding methods share the same essential characteristics, and propose the context-aware merged mapping for predictor with efficient GPU implementations to support speculative decoding, and form a framework for various existing orthogonal acceleration techniques (e.g., quantization and sparse activation) on cloud and personal computer (PC) scenarios, successfully pushing the Pareto frontier of accuracy and speedup. It is worth noting that SpecEE can be applied to any LLM by negligible training overhead in advance without affecting the model original parameters. Extensive experiments show that SpecEE achieves 2.25x and 2.43x speedup with Llama2-7B on cloud and PC scenarios respectively.

Posters play a crucial role in marketing and advertising, contributing significantly to industrial design by enhancing visual communication and brand visibility. With recent advances in controllable text-to-image diffusion models, more concise research is now focusing on rendering text within synthetic images. Despite improvements in text rendering accuracy, the field of end-to-end poster generation remains underexplored. This complex task involves striking a balance between text rendering accuracy and automated layout to produce high-resolution images with variable aspect ratios. To tackle this challenge, we propose an end-to-end text rendering framework employing a triple cross-attention mechanism rooted in align learning, designed to create precise poster text within detailed contextual backgrounds. Additionally, we introduce a high-resolution dataset that exceeds 1024 pixels in image resolution. Our approach leverages the SDXL architecture. Extensive experiments validate the ability of our method to generate poster images featuring intricate and contextually rich backgrounds. Codes will be available at https://github.com/OPPO-Mente-Lab/GlyphDraw2.

In this work, we present efficient modulation, a novel design for efficient vision networks. We revisit the modulation mechanism, which operates input through convolutional context modeling and feature projection layers, and fuses features via element-wise multiplication and an MLP block. We demonstrate that the modulation mechanism is particularly well suited for efficient networks and further tailor the modulation design by proposing the efficient modulation (EfficientMod) block, which is considered the essential building block for our networks. Benefiting from the prominent representational ability of modulation mechanism and the proposed efficient design, our network can accomplish better trade-offs between accuracy and efficiency and set new state-of-the-art performance in the zoo of efficient networks. When integrating EfficientMod with the vanilla self-attention block, we obtain the hybrid architecture which further improves the performance without loss of efficiency. We carry out comprehensive experiments to verify EfficientMod's performance. With fewer parameters, our EfficientMod-s performs 0.6 top-1 accuracy better than EfficientFormerV2-s2 and is 25% faster on GPU, and 2.9 better than MobileViTv2-1.0 at the same GPU latency. Additionally, our method presents a notable improvement in downstream tasks, outperforming EfficientFormerV2-s by 3.6 mIoU on the ADE20K benchmark. Code and checkpoints are available at https://github.com/ma-xu/EfficientMod.

Recently, 3D generative models have shown promising performances in structure-based drug design by learning to generate ligands given target binding sites. However, only modeling the target-ligand distribution can hardly fulfill one of the main goals in drug discovery -- designing novel ligands with desired properties, e.g., high binding affinity, easily synthesizable, etc. This challenge becomes particularly pronounced when the target-ligand pairs used for training do not align with these desired properties. Moreover, most existing methods aim at solving de novo design task, while many generative scenarios requiring flexible controllability, such as R-group optimization and scaffold hopping, have received little attention. In this work, we propose DecompOpt, a structure-based molecular optimization method based on a controllable and decomposed diffusion model. DecompOpt presents a new generation paradigm which combines optimization with conditional diffusion models to achieve desired properties while adhering to the molecular grammar. Additionally, DecompOpt offers a unified framework covering both de novo design and controllable generation. To achieve so, ligands are decomposed into substructures which allows fine-grained control and local optimization. Experiments show that DecompOpt can efficiently generate molecules with improved properties than strong de novo baselines, and demonstrate great potential in controllable generation tasks.

The Parameter-Efficient Fine-Tuning (PEFT) methods have been extensively researched for large language models in the downstream tasks. Among all the existing approaches, the Low-Rank Adaptation (LoRA) has gained popularity for its streamlined design by incorporating low-rank matrices into existing pre-trained models. Though effective, LoRA allocates every module an identical low-rank matrix, which ignores the varying properties and contributions across different components. Moreover, the existing adaptive LoRA solutions rely highly on intuitive importance scoring indicators to adjust the interior rank of the decomposition matrices. In this paper, we propose a new PEFT scheme called DiffoRA, which is theoretically grounded and enables module-wise adoption of LoRA. At the core of our DiffoRA lies a Differential Adaptation Matrix (DAM) to determine which module is the most suitable and essential for fine-tuning. We explain how the designed matrix impacts the convergence rate and generalization capability of a pre-trained model. Furthermore, we construct the DAM via continuous relaxation and discretization with weight-sharing optimizations. We fully implement our DiffoRA and design comprehensive experiments to evaluate its performance. The experimental results demonstrate that our approach achieves the best model accuracy over all the state-of-the-art baselines across various benchmarks.

A flow control system is a critical concept for increasing the production capacity of manufacturing systems. To solve the scheduling optimization problem related to the flow control with the aim of improving productivity, existing methods depend on a heuristic design by domain human experts. Therefore, the methods require correction, monitoring, and verification by using real equipment. As system designs increase in complexity, the monitoring time increases, which decreases the probability of arriving at the optimal design. As an alternative approach to the heuristic design of flow control systems, the use of deep reinforcement learning to solve the scheduling optimization problem has been considered. Although the existing research on reinforcement learning has yielded excellent performance in some areas, the applicability of the results to actual FAB such as display and semiconductor manufacturing processes is not evident so far. To this end, we propose a method to implement a physical simulation environment and devise a feasible flow control system design using a transfer robot in display manufacturing through reinforcement learning. We present a model and parameter setting to build a virtual environment for different display transfer robots, and training methods of reinforcement learning on the environment to obtain an optimal scheduling of glass flow control systems. Its feasibility was verified by using different types of robots used in the actual process.

Alloy discovery is central to advancing modern industry but remains hindered by the vastness of compositional design space and the costly validation. Here, we present AutoMAT, a hierarchical and autonomous framework grounded in and validated by experiments, which integrates large language models, automated CALPHAD-based simulations, and AI-driven search to accelerate alloy design. Spanning the entire pipeline from ideation to validation, AutoMAT achieves high efficiency, accuracy, and interpretability without the need for manually curated large datasets. In a case study targeting a lightweight, high-strength alloy, AutoMAT identifies a titanium alloy with 8.1% lower density and comparable yield strength relative to the state-of-the-art reference, achieving the highest specific strength among all comparisons. In a second case targeting high-yield-strength high-entropy alloys, AutoMAT achieves a 28.2% improvement in yield strength over the base alloy. In both cases, AutoMAT reduces the discovery timeline from years to weeks, illustrating its potential as a scalable and versatile platform for next-generation alloy design.

The massive and large-scale design of foundational semiconductor integrated circuits (ICs) is crucial to sustaining the advancement of many emerging and future technologies, such as generative AI, 5G/6G, and quantum computing. Excitingly, recent studies have shown the great capabilities of foundational models in expediting the design of digital ICs. Yet, applying generative AI techniques to accelerate the design of analog ICs remains a significant challenge due to critical domain-specific issues, such as the lack of a comprehensive dataset and effective representation methods for analog circuits. This paper proposes, AnalogGenie, a textbf{Gen}erattextbf{i}ve textbf{e}ngine for automatic design/discovery of textbf{Analog} circuit topologies--the most challenging and creative task in the conventional manual design flow of analog ICs. AnalogGenie addresses two key gaps in the field: building a foundational comprehensive dataset of analog circuit topology and developing a scalable sequence-based graph representation universal to analog circuits. Experimental results show the remarkable generation performance of AnalogGenie in broadening the variety of analog ICs, increasing the number of devices within a single design, and discovering unseen circuit topologies far beyond any prior arts. Our work paves the way to transform the longstanding time-consuming manual design flow of analog ICs to an automatic and massive manner powered by generative AI. Our source code is available at https://github.com/xz-group/AnalogGenie.

Modern operating room is becoming increasingly complex, requiring innovative intra-operative support systems. While the focus of surgical data science has largely been on video analysis, integrating surgical computer vision with language capabilities is emerging as a necessity. Our work aims to advance Visual Question Answering (VQA) in the surgical context with scene graph knowledge, addressing two main challenges in the current surgical VQA systems: removing question-condition bias in the surgical VQA dataset and incorporating scene-aware reasoning in the surgical VQA model design. First, we propose a Surgical Scene Graph-based dataset, SSG-QA, generated by employing segmentation and detection models on publicly available datasets. We build surgical scene graphs using spatial and action information of instruments and anatomies. These graphs are fed into a question engine, generating diverse QA pairs. Our SSG-QA dataset provides a more complex, diverse, geometrically grounded, unbiased, and surgical action-oriented dataset compared to existing surgical VQA datasets. We then propose SSG-QA-Net, a novel surgical VQA model incorporating a lightweight Scene-embedded Interaction Module (SIM), which integrates geometric scene knowledge in the VQA model design by employing cross-attention between the textual and the scene features. Our comprehensive analysis of the SSG-QA dataset shows that SSG-QA-Net outperforms existing methods across different question types and complexities. We highlight that the primary limitation in the current surgical VQA systems is the lack of scene knowledge to answer complex queries. We present a novel surgical VQA dataset and model and show that results can be significantly improved by incorporating geometric scene features in the VQA model design. The source code and the dataset will be made publicly available at: https://github.com/CAMMA-public/SSG-QA

Reinforcement learning (RL) over text representations can be effective for finding high-value policies that can search over graphs. However, RL requires careful structuring of the search space and algorithm design to be effective in this challenge. Through extensive experiments, we explore how different design choices for text grammar and algorithmic choices for training can affect an RL policy's ability to generate molecules with desired properties. We arrive at a new RL-based molecular design algorithm (ChemRLformer) and perform a thorough analysis using 25 molecule design tasks, including computationally complex protein docking simulations. From this analysis, we discover unique insights in this problem space and show that ChemRLformer achieves state-of-the-art performance while being more straightforward than prior work by demystifying which design choices are actually helpful for text-based molecule design.

In democracies, major policy decisions typically require some form of majority or consensus, so elites must secure mass support to govern. Historically, elites could shape support only through limited instruments like schooling and mass media; advances in AI-driven persuasion sharply reduce the cost and increase the precision of shaping public opinion, making the distribution of preferences itself an object of deliberate design. We develop a dynamic model in which elites choose how much to reshape the distribution of policy preferences, subject to persuasion costs and a majority rule constraint. With a single elite, any optimal intervention tends to push society toward more polarized opinion profiles - a ``polarization pull'' - and improvements in persuasion technology accelerate this drift. When two opposed elites alternate in power, the same technology also creates incentives to park society in ``semi-lock'' regions where opinions are more cohesive and harder for a rival to overturn, so advances in persuasion can either heighten or dampen polarization depending on the environment. Taken together, cheaper persuasion technologies recast polarization as a strategic instrument of governance rather than a purely emergent social byproduct, with important implications for democratic stability as AI capabilities advance.

Mathematical reasoning remains challenging for LLMs due to complex logic and the need for precise computation. Existing methods enhance LLM reasoning by synthesizing datasets through problem rephrasing, but face issues with generation quality and problem complexity. To address this, we propose to extract structural information with generated problem-solving code from mathematical reasoning and guide data generation with structured solutions. Applied to MATH and GSM8K, our approach produces 39K problems with labeled intermediate steps and a 6.1K-problem benchmark of higher difficulty. Results on our benchmark show that model performance declines as reasoning length increases. Additionally, we conducted fine-tuning experiments using the proposed training data on a range of LLMs, and the results validate the effectiveness of our dataset. We hope the proposed method and dataset will contribute to future research in enhancing LLM reasoning capabilities. Our code and data are available at https://github.com/OpenCausaLab/StructuralGeneration.

For humans to trust the fluent generations of large language models (LLMs), they must be able to verify their correctness against trusted, external sources. Recent efforts aim to increase verifiability through citations of retrieved documents or post-hoc provenance. However, such citations are prone to mistakes that further complicate their verifiability. To address these limitations, we tackle the verifiability goal with a different philosophy: we trivialize the verification process by developing models that quote verbatim statements from trusted sources in pre-training data. We propose Quote-Tuning, which demonstrates the feasibility of aligning LLMs to leverage memorized information and quote from pre-training data. Quote-Tuning quantifies quoting against large corpora with efficient membership inference tools, and uses the amount of quotes as an implicit reward signal to construct a synthetic preference dataset for quoting, without any human annotation. Next, the target model is aligned to quote using preference optimization algorithms. Experimental results show that Quote-Tuning significantly increases the percentage of LLM generation quoted verbatim from high-quality pre-training documents by 55% to 130% relative to untuned models while maintaining response quality. Further experiments demonstrate that Quote-Tuning generalizes quoting to out-of-domain data, is applicable in different tasks, and provides additional benefits to truthfulness. Quote-Tuning not only serves as a hassle-free method to increase quoting but also opens up avenues for improving LLM trustworthiness through better verifiability.

Black-box deep neural networks excel in text classification, yet their application in high-stakes domains is hindered by their lack of interpretability. To address this, we propose Text Bottleneck Models (TBM), an intrinsically interpretable text classification framework that offers both global and local explanations. Rather than directly predicting the output label, TBM predicts categorical values for a sparse set of salient concepts and uses a linear layer over those concept values to produce the final prediction. These concepts can be automatically discovered and measured by a Large Language Model (LLM) without the need for human curation. Experiments on 12 diverse text understanding datasets demonstrate that TBM can rival the performance of black-box baselines such as few-shot GPT-4 and finetuned DeBERTa while falling short against finetuned GPT-3.5. Comprehensive human evaluation validates that TBM can generate high-quality concepts relevant to the task, and the concept measurement aligns well with human judgments, suggesting that the predictions made by TBMs are interpretable. Overall, our findings suggest that TBM is a promising new framework that enhances interpretability with minimal performance tradeoffs.

We propose a new defense mechanism against adversarial attacks inspired by an optical co-processor, providing robustness without compromising natural accuracy in both white-box and black-box settings. This hardware co-processor performs a nonlinear fixed random transformation, where the parameters are unknown and impossible to retrieve with sufficient precision for large enough dimensions. In the white-box setting, our defense works by obfuscating the parameters of the random projection. Unlike other defenses relying on obfuscated gradients, we find we are unable to build a reliable backward differentiable approximation for obfuscated parameters. Moreover, while our model reaches a good natural accuracy with a hybrid backpropagation - synthetic gradient method, the same approach is suboptimal if employed to generate adversarial examples. We find the combination of a random projection and binarization in the optical system also improves robustness against various types of black-box attacks. Finally, our hybrid training method builds robust features against transfer attacks. We demonstrate our approach on a VGG-like architecture, placing the defense on top of the convolutional features, on CIFAR-10 and CIFAR-100. Code is available at https://github.com/lightonai/adversarial-robustness-by-design.

Large Language Models (LLMs) are increasingly deployed in agentic systems that interact with an external environment. However, LLM agents are vulnerable to prompt injection attacks when handling untrusted data. In this paper we propose CaMeL, a robust defense that creates a protective system layer around the LLM, securing it even when underlying models may be susceptible to attacks. To operate, CaMeL explicitly extracts the control and data flows from the (trusted) query; therefore, the untrusted data retrieved by the LLM can never impact the program flow. To further improve security, CaMeL relies on a notion of a capability to prevent the exfiltration of private data over unauthorized data flows. We demonstrate effectiveness of CaMeL by solving 67% of tasks with provable security in AgentDojo [NeurIPS 2024], a recent agentic security benchmark.

The rapid advancement and widespread deployment of foundation model (FM) based systems have revolutionized numerous applications across various domains. However, the fast-growing capabilities and autonomy have also raised significant concerns about responsible AI and AI safety. Recently, there have been increasing attention toward implementing guardrails to ensure the runtime behavior of FM-based systems is safe and responsible. Given the early stage of FMs and their applications (such as agents), the design of guardrails have not yet been systematically studied. It remains underexplored which software qualities should be considered when designing guardrails and how these qualities can be ensured from a software architecture perspective. Therefore, in this paper, we present a taxonomy for guardrails to classify and compare the characteristics and design options of guardrails. Our taxonomy is organized into three main categories: the motivation behind adopting runtime guardrails, the quality attributes to consider, and the design options available. This taxonomy provides structured and concrete guidance for making architectural design decisions when designing guardrails and highlights trade-offs arising from the design decisions.

Few-Shot Semantic Segmentation (FSS) models achieve strong performance in segmenting novel classes with minimal labeled examples, yet their decision-making processes remain largely opaque. While explainable AI has advanced significantly in standard computer vision tasks, interpretability in FSS remains virtually unexplored despite its critical importance for understanding model behavior and guiding support set selection in data-scarce scenarios. This paper introduces the first dedicated method for interpreting matching-based FSS models by leveraging their inherent structural properties. Our Affinity Explainer approach extracts attribution maps that highlight which pixels in support images contribute most to query segmentation predictions, using matching scores computed between support and query features at multiple feature levels. We extend standard interpretability evaluation metrics to the FSS domain and propose additional metrics to better capture the practical utility of explanations in few-shot scenarios. Comprehensive experiments on FSS benchmark datasets, using different models, demonstrate that our Affinity Explainer significantly outperforms adapted standard attribution methods. Qualitative analysis reveals that our explanations provide structured, coherent attention patterns that align with model architectures and and enable effective model diagnosis. This work establishes the foundation for interpretable FSS research, enabling better model understanding and diagnostic for more reliable few-shot segmentation systems. The source code is publicly available at https://github.com/pasqualedem/AffinityExplainer.

This paper presents the machine learning architecture of the Snips Voice Platform, a software solution to perform Spoken Language Understanding on microprocessors typical of IoT devices. The embedded inference is fast and accurate while enforcing privacy by design, as no personal user data is ever collected. Focusing on Automatic Speech Recognition and Natural Language Understanding, we detail our approach to training high-performance Machine Learning models that are small enough to run in real-time on small devices. Additionally, we describe a data generation procedure that provides sufficient, high-quality training data without compromising user privacy.

Despite superior training outcomes, adaptive optimization methods such as Adam, Adagrad or RMSprop have been found to generalize poorly compared to Stochastic gradient descent (SGD). These methods tend to perform well in the initial portion of training but are outperformed by SGD at later stages of training. We investigate a hybrid strategy that begins training with an adaptive method and switches to SGD when appropriate. Concretely, we propose SWATS, a simple strategy which switches from Adam to SGD when a triggering condition is satisfied. The condition we propose relates to the projection of Adam steps on the gradient subspace. By design, the monitoring process for this condition adds very little overhead and does not increase the number of hyperparameters in the optimizer. We report experiments on several standard benchmarks such as: ResNet, SENet, DenseNet and PyramidNet for the CIFAR-10 and CIFAR-100 data sets, ResNet on the tiny-ImageNet data set and language modeling with recurrent networks on the PTB and WT2 data sets. The results show that our strategy is capable of closing the generalization gap between SGD and Adam on a majority of the tasks.

This paper argues that deep neural networks (DNNs) mostly determine their outputs during the early stages of inference, where biases inherent in the model play a crucial role in shaping this process. We draw a parallel between this phenomenon and human decision-making, which often relies on fast, intuitive heuristics. Using diffusion models (DMs) as a case study, we demonstrate that DNNs often make early-stage decision-making influenced by the type and extent of bias in their design and training. Our findings offer a new perspective on bias mitigation, efficient inference, and the interpretation of machine learning systems. By identifying the temporal dynamics of decision-making in DNNs, this paper aims to inspire further discussion and research within the machine learning community.

In recent years, large language models have achieved breakthroughs on a wide range of benchmarks in natural language processing and continue to increase in performance. Recently, the advances of large language models have raised interest outside the natural language processing community and could have a large impact on daily life. In this paper, we pose the question: How will large language models and other foundation models shape the future product development process? We provide the reader with an overview of the subject by summarizing both recent advances in natural language processing and the use of information technology in the engineering design process. We argue that discourse should be regarded as the core of engineering design processes, and therefore should be represented in a digital artifact. On this basis, we describe how foundation models such as large language models could contribute to the design discourse by automating parts thereof that involve creativity and reasoning, and were previously reserved for humans. We describe how simulations, experiments, topology optimizations, and other process steps can be integrated into a machine-actionable, discourse-centric design process. Finally, we outline the future research that will be necessary for the implementation of the conceptualized framework.

We propose a margin-based loss for vision-language model pretraining that encourages gradient-based explanations that are consistent with region-level annotations. We refer to this objective as Attention Mask Consistency (AMC) and demonstrate that it produces superior visual grounding performance compared to models that rely instead on region-level annotations for explicitly training an object detector such as Faster R-CNN. AMC works by encouraging gradient-based explanation masks that focus their attention scores mostly within annotated regions of interest for images that contain such annotations. Particularly, a model trained with AMC on top of standard vision-language modeling objectives obtains a state-of-the-art accuracy of 86.59% in the Flickr30k visual grounding benchmark, an absolute improvement of 5.48% when compared to the best previous model. Our approach also performs exceedingly well on established benchmarks for referring expression comprehension and offers the added benefit by design of gradient-based explanations that better align with human annotations.