Daily Papers

Materials discovery requires navigating vast chemical and structural spaces while satisfying multiple, often conflicting, objectives. We present LLM-guided Evolution for MAterials design (LLEMA), a unified framework that couples the scientific knowledge embedded in large language models with chemistry-informed evolutionary rules and memory-based refinement. At each iteration, an LLM proposes crystallographically specified candidates under explicit property constraints; a surrogate-augmented oracle estimates physicochemical properties; and a multi-objective scorer updates success/failure memories to guide subsequent generations. Evaluated on 14 realistic tasks spanning electronics, energy, coatings, optics, and aerospace, LLEMA discovers candidates that are chemically plausible, thermodynamically stable, and property-aligned, achieving higher hit-rates and stronger Pareto fronts than generative and LLM-only baselines. Ablation studies confirm the importance of rule-guided generation, memory-based refinement, and surrogate prediction. By enforcing synthesizability and multi-objective trade-offs, LLEMA delivers a principled pathway to accelerate practical materials discovery. Code: https://github.com/scientific-discovery/LLEMA

When applying differential privacy to sensitive data, we can often improve performance using external information such as other sensitive data, public data, or human priors. We propose to use the learning-augmented algorithms (or algorithms with predictions) framework -- previously applied largely to improve time complexity or competitive ratios -- as a powerful way of designing and analyzing privacy-preserving methods that can take advantage of such external information to improve utility. This idea is instantiated on the important task of multiple quantile release, for which we derive error guarantees that scale with a natural measure of prediction quality while (almost) recovering state-of-the-art prediction-independent guarantees. Our analysis enjoys several advantages, including minimal assumptions about the data, a natural way of adding robustness, and the provision of useful surrogate losses for two novel ``meta" algorithms that learn predictions from other (potentially sensitive) data. We conclude with experiments on challenging tasks demonstrating that learning predictions across one or more instances can lead to large error reductions while preserving privacy.

Bayesian optimisation is a popular, surrogate model-based approach for optimising expensive black-box functions. Given a surrogate model, the next location to expensively evaluate is chosen via maximisation of a cheap-to-query acquisition function. We present an epsilon-greedy procedure for Bayesian optimisation in batch settings in which the black-box function can be evaluated multiple times in parallel. Our epsilon-shotgun algorithm leverages the model's prediction, uncertainty, and the approximated rate of change of the landscape to determine the spread of batch solutions to be distributed around a putative location. The initial target location is selected either in an exploitative fashion on the mean prediction, or -- with probability epsilon -- from elsewhere in the design space. This results in locations that are more densely sampled in regions where the function is changing rapidly and in locations predicted to be good (i.e close to predicted optima), with more scattered samples in regions where the function is flatter and/or of poorer quality. We empirically evaluate the epsilon-shotgun methods on a range of synthetic functions and two real-world problems, finding that they perform at least as well as state-of-the-art batch methods and in many cases exceed their performance.

Batch Bayesian optimisation (BO) is a successful technique for the optimisation of expensive black-box functions. Asynchronous BO can reduce wallclock time by starting a new evaluation as soon as another finishes, thus maximising resource utilisation. To maximise resource allocation, we develop a novel asynchronous BO method, AEGiS (Asynchronous epsilon-Greedy Global Search) that combines greedy search, exploiting the surrogate's mean prediction, with Thompson sampling and random selection from the approximate Pareto set describing the trade-off between exploitation (surrogate mean prediction) and exploration (surrogate posterior variance). We demonstrate empirically the efficacy of AEGiS on synthetic benchmark problems, meta-surrogate hyperparameter tuning problems and real-world problems, showing that AEGiS generally outperforms existing methods for asynchronous BO. When a single worker is available performance is no worse than BO using expected improvement.

Offline optimization has recently emerged as an increasingly popular approach to mitigate the prohibitively expensive cost of online experimentation. The key idea is to learn a surrogate of the black-box function that underlines the target experiment using a static (offline) dataset of its previous input-output queries. Such an approach is, however, fraught with an out-of-distribution issue where the learned surrogate becomes inaccurate outside the offline data regimes. To mitigate this, existing offline optimizers have proposed numerous conditioning techniques to prevent the learned surrogate from being too erratic. Nonetheless, such conditioning strategies are often specific to particular surrogate or search models, which might not generalize to a different model choice. This motivates us to develop a model-agnostic approach instead, which incorporates a notion of model sharpness into the training loss of the surrogate as a regularizer. Our approach is supported by a new theoretical analysis demonstrating that reducing surrogate sharpness on the offline dataset provably reduces its generalized sharpness on unseen data. Our analysis extends existing theories from bounding generalized prediction loss (on unseen data) with loss sharpness to bounding the worst-case generalized surrogate sharpness with its empirical estimate on training data, providing a new perspective on sharpness regularization. Our extensive experimentation on a diverse range of optimization tasks also shows that reducing surrogate sharpness often leads to significant improvement, marking (up to) a noticeable 9.6% performance boost. Our code is publicly available at https://github.com/cuong-dm/IGNITE

Bayesian optimization is a highly efficient approach to optimizing objective functions which are expensive to query. These objectives are typically represented by Gaussian process (GP) surrogate models which are easy to optimize and support exact inference. While standard GP surrogates have been well-established in Bayesian optimization, Bayesian neural networks (BNNs) have recently become practical function approximators, with many benefits over standard GPs such as the ability to naturally handle non-stationarity and learn representations for high-dimensional data. In this paper, we study BNNs as alternatives to standard GP surrogates for optimization. We consider a variety of approximate inference procedures for finite-width BNNs, including high-quality Hamiltonian Monte Carlo, low-cost stochastic MCMC, and heuristics such as deep ensembles. We also consider infinite-width BNNs and partially stochastic models such as deep kernel learning. We evaluate this collection of surrogate models on diverse problems with varying dimensionality, number of objectives, non-stationarity, and discrete and continuous inputs. We find: (i) the ranking of methods is highly problem dependent, suggesting the need for tailored inductive biases; (ii) HMC is the most successful approximate inference procedure for fully stochastic BNNs; (iii) full stochasticity may be unnecessary as deep kernel learning is relatively competitive; (iv) infinite-width BNNs are particularly promising, especially in high dimensions.

An established way to improve the transferability of black-box evasion attacks is to craft the adversarial examples on an ensemble-based surrogate to increase diversity. We argue that transferability is fundamentally related to uncertainty. Based on a state-of-the-art Bayesian Deep Learning technique, we propose a new method to efficiently build a surrogate by sampling approximately from the posterior distribution of neural network weights, which represents the belief about the value of each parameter. Our extensive experiments on ImageNet, CIFAR-10 and MNIST show that our approach improves the success rates of four state-of-the-art attacks significantly (up to 83.2 percentage points), in both intra-architecture and inter-architecture transferability. On ImageNet, our approach can reach 94% of success rate while reducing training computations from 11.6 to 2.4 exaflops, compared to an ensemble of independently trained DNNs. Our vanilla surrogate achieves 87.5% of the time higher transferability than three test-time techniques designed for this purpose. Our work demonstrates that the way to train a surrogate has been overlooked, although it is an important element of transfer-based attacks. We are, therefore, the first to review the effectiveness of several training methods in increasing transferability. We provide new directions to better understand the transferability phenomenon and offer a simple but strong baseline for future work.

We propose an extension of Thompson sampling to optimization problems over function spaces where the objective is a known functional of an unknown operator's output. We assume that queries to the operator (such as running a high-fidelity simulator or physical experiment) are costly, while functional evaluations on the operator's output are inexpensive. Our algorithm employs a sample-then-optimize approach using neural operator surrogates. This strategy avoids explicit uncertainty quantification by treating trained neural operators as approximate samples from a Gaussian process (GP) posterior. We derive regret bounds and theoretical results connecting neural operators with GPs in infinite-dimensional settings. Experiments benchmark our method against other Bayesian optimization baselines on functional optimization tasks involving partial differential equations of physical systems, demonstrating better sample efficiency and significant performance gains.

We propose a new uncertainty estimator for gradient-free optimisation of black-box simulators using deep generative surrogate models. Optimisation of these simulators is especially challenging for stochastic simulators and higher dimensions. To address these issues, we utilise a deep generative surrogate approach to model the black box response for the entire parameter space. We then leverage this knowledge to estimate the proposed uncertainty based on the Wasserstein distance - the Wasserstein uncertainty. This approach is employed in a posterior agnostic gradient-free optimisation algorithm that minimises regret over the entire parameter space. A series of tests were conducted to demonstrate that our method is more robust to the shape of both the black box function and the stochastic response of the black box than state-of-the-art methods, such as efficient global optimisation with a deep Gaussian process surrogate.

This paper studies the black-box optimization task which aims to find the maxima of a black-box function using a static set of its observed input-output pairs. This is often achieved via learning and optimizing a surrogate function with that offline data. Alternatively, it can also be framed as an inverse modeling task that maps a desired performance to potential input candidates that achieve it. Both approaches are constrained by the limited amount of offline data. To mitigate this limitation, we introduce a new perspective that casts offline optimization as a distributional translation task. This is formulated as learning a probabilistic bridge transforming an implicit distribution of low-value inputs (i.e., offline data) into another distribution of high-value inputs (i.e., solution candidates). Such probabilistic bridge can be learned using low- and high-value inputs sampled from synthetic functions that resemble the target function. These synthetic functions are constructed as the mean posterior of multiple Gaussian processes fitted with different parameterizations on the offline data, alleviating the data bottleneck. The proposed approach is evaluated on an extensive benchmark comprising most recent methods, demonstrating significant improvement and establishing a new state-of-the-art performance. Our code is publicly available at https://github.com/cuong-dm/ROOT.

Every day, countless surgeries are performed worldwide, each within the distinct settings of operating rooms (ORs) that vary not only in their setups but also in the personnel, tools, and equipment used. This inherent diversity poses a substantial challenge for achieving a holistic understanding of the OR, as it requires models to generalize beyond their initial training datasets. To reduce this gap, we introduce ORacle, an advanced vision-language model designed for holistic OR domain modeling, which incorporates multi-view and temporal capabilities and can leverage external knowledge during inference, enabling it to adapt to previously unseen surgical scenarios. This capability is further enhanced by our novel data augmentation framework, which significantly diversifies the training dataset, ensuring ORacle's proficiency in applying the provided knowledge effectively. In rigorous testing, in scene graph generation, and downstream tasks on the 4D-OR dataset, ORacle not only demonstrates state-of-the-art performance but does so requiring less data than existing models. Furthermore, its adaptability is displayed through its ability to interpret unseen views, actions, and appearances of tools and equipment. This demonstrates ORacle's potential to significantly enhance the scalability and affordability of OR domain modeling and opens a pathway for future advancements in surgical data science. We will release our code and data upon acceptance.

Recent years have seen a surge in deep learning approaches to accelerate numerical solvers, which provide faithful but computationally intensive simulations of the physical world. These deep surrogates are generally trained in a supervised manner from limited amounts of data slowly generated by the same solver they intend to accelerate. We propose an open-source framework that enables the online training of these models from a large ensemble run of simulations. It leverages multiple levels of parallelism to generate rich datasets. The framework avoids I/O bottlenecks and storage issues by directly streaming the generated data. A training reservoir mitigates the inherent bias of streaming while maximizing GPU throughput. Experiment on training a fully connected network as a surrogate for the heat equation shows the proposed approach enables training on 8TB of data in 2 hours with an accuracy improved by 47% and a batch throughput multiplied by 13 compared to a traditional offline procedure.

Machine learning has demonstrated remarkable performance over finite datasets, yet whether the scores over the fixed benchmarks can sufficiently indicate the model's performance in the real world is still in discussion. In reality, an ideal robust model will probably behave similarly to the oracle (e.g., the human users), thus a good evaluation protocol is probably to evaluate the models' behaviors in comparison to the oracle. In this paper, we introduce a new robustness measurement that directly measures the image classification model's performance compared with a surrogate oracle (i.e., a foundation model). Besides, we design a simple method that can accomplish the evaluation beyond the scope of the benchmarks. Our method extends the image datasets with new samples that are sufficiently perturbed to be distinct from the ones in the original sets, but are still bounded within the same image-label structure the original test image represents, constrained by a foundation model pretrained with a large amount of samples. As a result, our new method will offer us a new way to evaluate the models' robustness performance, free of limitations of fixed benchmarks or constrained perturbations, although scoped by the power of the oracle. In addition to the evaluation results, we also leverage our generated data to understand the behaviors of the model and our new evaluation strategies.

Neural architecture search (NAS) faces a challenge in balancing the exploration of expressive, broad search spaces that enable architectural innovation with the need for efficient evaluation of architectures to effectively search such spaces. We investigate surrogate model training for improving search in highly expressive NAS search spaces based on context-free grammars. We show that i) surrogate models trained either using zero-cost-proxy metrics and neural graph features (GRAF) or by fine-tuning an off-the-shelf LM have high predictive power for the performance of architectures both within and across datasets, ii) these surrogates can be used to filter out bad architectures when searching on novel datasets, thereby significantly speeding up search and achieving better final performances, and iii) the surrogates can be further used directly as the search objective for huge speed-ups.

Large language models (LLMs) have shown remarkable instruction-following capabilities and achieved impressive performances in various applications. However, the performances of LLMs depend heavily on the instructions given to them, which are typically manually tuned with substantial human efforts. Recent work has used the query-efficient Bayesian optimization (BO) algorithm to automatically optimize the instructions given to black-box LLMs. However, BO usually falls short when optimizing highly sophisticated (e.g., high-dimensional) objective functions, such as the functions mapping an instruction to the performance of an LLM. This is mainly due to the limited expressive power of the Gaussian process (GP) which is used by BO as a surrogate to model the objective function. Meanwhile, it has been repeatedly shown that neural networks (NNs), especially pre-trained transformers, possess strong expressive power and can model highly complex functions. So, we adopt a neural bandit algorithm which replaces the GP in BO by an NN surrogate to optimize instructions for black-box LLMs. More importantly, the neural bandit algorithm allows us to naturally couple the NN surrogate with the hidden representation learned by a pre-trained transformer (i.e., an open-source LLM), which significantly boosts its performance. These motivate us to propose our INSTruction optimization usIng Neural bandits Coupled with Transformers (INSTINCT) algorithm. We perform instruction optimization for ChatGPT and use extensive experiments to show that INSTINCT consistently outperforms baselines in different tasks, e.g., various instruction induction tasks and the task of improving zero-shot chain-of-thought instructions. Our code is available at https://github.com/xqlin98/INSTINCT.

In this work, we study first-order algorithms for solving Bilevel Optimization (BO) where the objective functions are smooth but possibly nonconvex in both levels and the variables are restricted to closed convex sets. As a first step, we study the landscape of BO through the lens of penalty methods, in which the upper- and lower-level objectives are combined in a weighted sum with penalty parameter sigma > 0. In particular, we establish a strong connection between the penalty function and the hyper-objective by explicitly characterizing the conditions under which the values and derivatives of the two must be O(sigma)-close. A by-product of our analysis is the explicit formula for the gradient of hyper-objective when the lower-level problem has multiple solutions under minimal conditions, which could be of independent interest. Next, viewing the penalty formulation as O(sigma)-approximation of the original BO, we propose first-order algorithms that find an epsilon-stationary solution by optimizing the penalty formulation with sigma = O(epsilon). When the perturbed lower-level problem uniformly satisfies the small-error proximal error-bound (EB) condition, we propose a first-order algorithm that converges to an epsilon-stationary point of the penalty function, using in total O(epsilon^{-3}) and O(epsilon^{-7}) accesses to first-order (stochastic) gradient oracles when the oracle is deterministic and oracles are noisy, respectively. Under an additional assumption on stochastic oracles, we show that the algorithm can be implemented in a fully {\it single-loop} manner, i.e., with O(1) samples per iteration, and achieves the improved oracle-complexity of O(epsilon^{-3}) and O(epsilon^{-5}), respectively.

Large language models (LLMs) have demonstrated impressive capabilities and are receiving increasing attention to enhance their reasoning through scaling test--time compute. However, their application in open--ended, knowledge--intensive, complex reasoning scenarios is still limited. Reasoning--oriented methods struggle to generalize to open--ended scenarios due to implicit assumptions of complete world knowledge. Meanwhile, knowledge--augmented reasoning (KAR) methods fail to address two core challenges: 1) error propagation, where errors in early steps cascade through the chain, and 2) verification bottleneck, where the explore--exploit tradeoff arises in multi--branch decision processes. To overcome these limitations, we introduce ARise, a novel framework that integrates risk assessment of intermediate reasoning states with dynamic retrieval--augmented generation (RAG) within a Monte Carlo tree search paradigm. This approach enables effective construction and optimization of reasoning plans across multiple maintained hypothesis branches. Experimental results show that ARise significantly outperforms the state--of--the--art KAR methods by up to 23.10%, and the latest RAG-equipped large reasoning models by up to 25.37%. Our project page is at https://opencausalab.github.io/ARise.

Recent advancements in large language models (LLMs) have been driven by their emergent reasoning capabilities, particularly through long chain-of-thought (CoT) prompting, which enables thorough exploration and deliberation. Despite these advances, long-CoT LLMs often exhibit suboptimal reasoning behaviors, such as overthinking and excessively protracted reasoning chains, which can impair performance. In this paper, we analyze reasoning processes through an optimization lens, framing CoT as a gradient descent procedure where each reasoning step constitutes an update toward problem resolution. Building on this perspective, we introduce RePro (Rectifying Process-level Reward), a novel approach to refine LLM reasoning during post-training. RePro defines a surrogate objective function to assess the optimization process underlying CoT, utilizing a dual scoring mechanism to quantify its intensity and stability. These scores are aggregated into a composite process-level reward, seamlessly integrated into reinforcement learning with verifiable rewards (RLVR) pipelines to optimize LLMs. Extensive experiments across multiple reinforcement learning algorithms and diverse LLMs, evaluated on benchmarks spanning mathematics, science, and coding, demonstrate that RePro consistently enhances reasoning performance and mitigates suboptimal reasoning behaviors.

Uniform random exploration in decision-making systems supports off-policy learning via supervision but incurs high regret, making it impractical for many applications. Conversely, non-uniform exploration offers better immediate performance but lacks support for off-policy learning. Recent research suggests that regression oracles can bridge this gap by combining non-uniform exploration with supervised learning. In this paper, we analyze these approaches within a real-world industrial context at Adyen, a large global payments processor characterized by batch logged delayed feedback, short-term memory, and dynamic action spaces under the Empirical Risk Minimization (ERM) framework. Our analysis reveals that while regression oracles significantly improve performance, they introduce challenges due to rigid algorithmic assumptions. Specifically, we observe that as a policy improves, subsequent generations may perform worse due to shifts in the reward distribution and increased class imbalance in the training data. This degradation occurs de spite improvements in other aspects of the training data, leading to decreased performance in successive policy iterations. We further explore the long-term impact of regression oracles, identifying a potential "oscillation effect." This effect arises when regression oracles influence probability estimates and the realizability of subsequent policy models, leading to fluctuations in performance across iterations. Our findings highlight the need for more adaptable algorithms that can leverage the benefits of regression oracles without introducing instability in policy performance over time.

Bayesian optimization is an approach to optimizing objective functions that take a long time (minutes or hours) to evaluate. It is best-suited for optimization over continuous domains of less than 20 dimensions, and tolerates stochastic noise in function evaluations. It builds a surrogate for the objective and quantifies the uncertainty in that surrogate using a Bayesian machine learning technique, Gaussian process regression, and then uses an acquisition function defined from this surrogate to decide where to sample. In this tutorial, we describe how Bayesian optimization works, including Gaussian process regression and three common acquisition functions: expected improvement, entropy search, and knowledge gradient. We then discuss more advanced techniques, including running multiple function evaluations in parallel, multi-fidelity and multi-information source optimization, expensive-to-evaluate constraints, random environmental conditions, multi-task Bayesian optimization, and the inclusion of derivative information. We conclude with a discussion of Bayesian optimization software and future research directions in the field. Within our tutorial material we provide a generalization of expected improvement to noisy evaluations, beyond the noise-free setting where it is more commonly applied. This generalization is justified by a formal decision-theoretic argument, standing in contrast to previous ad hoc modifications.

Among adversarial attacks against sequential recommender systems, model extraction attacks represent a method to attack sequential recommendation models without prior knowledge. Existing research has primarily concentrated on the adversary's execution of black-box attacks through data-free model extraction. However, a significant gap remains in the literature concerning the development of surrogate models by adversaries with access to few-shot raw data (10\% even less). That is, the challenge of how to construct a surrogate model with high functional similarity within the context of few-shot data scenarios remains an issue that requires resolution.This study addresses this gap by introducing a novel few-shot model extraction framework against sequential recommenders, which is designed to construct a superior surrogate model with the utilization of few-shot data. The proposed few-shot model extraction framework is comprised of two components: an autoregressive augmentation generation strategy and a bidirectional repair loss-facilitated model distillation procedure. Specifically, to generate synthetic data that closely approximate the distribution of raw data, autoregressive augmentation generation strategy integrates a probabilistic interaction sampler to extract inherent dependencies and a synthesis determinant signal module to characterize user behavioral patterns. Subsequently, bidirectional repair loss, which target the discrepancies between the recommendation lists, is designed as auxiliary loss to rectify erroneous predictions from surrogate models, transferring knowledge from the victim model to the surrogate model effectively. Experiments on three datasets show that the proposed few-shot model extraction framework yields superior surrogate models.

Large language models (LLMs) have recently demonstrated remarkable progress in reasoning capabilities through reinforcement learning with verifiable rewards (RLVR). By leveraging simple rule-based rewards, RL effectively incentivizes LLMs to produce extended chain-of-thought (CoT) reasoning trajectories, progressively guiding them toward correct answers. However, existing approaches remain largely heuristic and intuition-driven, limiting the development of principled methodologies. In this paper, we present a theoretical characterization of LLM reasoning grounded in information bottleneck (IB) principle, introducing IB-aware reasoning optimization (IBRO), a framework that encourages reasoning trajectories to be both informative about the final correct answer and generalizable across diverse prompts. We derive a practical token-level surrogate objective and propose an efficient approximation, resulting in the lightweight IB regularization method. This technique integrates seamlessly into existing RL-based post-training frameworks without additional computational overhead, requiring only a one-line code modification. Empirically, we validate IB regularization across multiple mathematical reasoning benchmarks and RL algorithms, demonstrating consistent improvements in LLM reasoning performance.

Paging is a prototypical problem in the area of online algorithms. It has also played a central role in the development of learning-augmented algorithms -- a recent line of research that aims to ameliorate the shortcomings of classical worst-case analysis by giving algorithms access to predictions. Such predictions can typically be generated using a machine learning approach, but they are inherently imperfect. Previous work on learning-augmented paging has investigated predictions on (i) when the current page will be requested again (reoccurrence predictions), (ii) the current state of the cache in an optimal algorithm (state predictions), (iii) all requests until the current page gets requested again, and (iv) the relative order in which pages are requested. We study learning-augmented paging from the new perspective of requiring the least possible amount of predicted information. More specifically, the predictions obtained alongside each page request are limited to one bit only. We consider two natural such setups: (i) discard predictions, in which the predicted bit denotes whether or not it is ``safe'' to evict this page, and (ii) phase predictions, where the bit denotes whether the current page will be requested in the next phase (for an appropriate partitioning of the input into phases). We develop algorithms for each of the two setups that satisfy all three desirable properties of learning-augmented algorithms -- that is, they are consistent, robust and smooth -- despite being limited to a one-bit prediction per request. We also present lower bounds establishing that our algorithms are essentially best possible.

Many state-of-the-art hyperparameter optimization (HPO) algorithms rely on model-based optimizers that learn surrogate models of the target function to guide the search. Gaussian processes are the de facto surrogate model due to their ability to capture uncertainty but they make strong assumptions about the observation noise, which might not be warranted in practice. In this work, we propose to leverage conformalized quantile regression which makes minimal assumptions about the observation noise and, as a result, models the target function in a more realistic and robust fashion which translates to quicker HPO convergence on empirical benchmarks. To apply our method in a multi-fidelity setting, we propose a simple, yet effective, technique that aggregates observed results across different resource levels and outperforms conventional methods across many empirical tasks.

With the increasing computational costs associated with deep learning, automated hyperparameter optimization methods, strongly relying on black-box Bayesian optimization (BO), face limitations. Freeze-thaw BO offers a promising grey-box alternative, strategically allocating scarce resources incrementally to different configurations. However, the frequent surrogate model updates inherent to this approach pose challenges for existing methods, requiring retraining or fine-tuning their neural network surrogates online, introducing overhead, instability, and hyper-hyperparameters. In this work, we propose FT-PFN, a novel surrogate for Freeze-thaw style BO. FT-PFN is a prior-data fitted network (PFN) that leverages the transformers' in-context learning ability to efficiently and reliably do Bayesian learning curve extrapolation in a single forward pass. Our empirical analysis across three benchmark suites shows that the predictions made by FT-PFN are more accurate and 10-100 times faster than those of the deep Gaussian process and deep ensemble surrogates used in previous work. Furthermore, we show that, when combined with our novel acquisition mechanism (MFPI-random), the resulting in-context freeze-thaw BO method (ifBO), yields new state-of-the-art performance in the same three families of deep learning HPO benchmarks considered in prior work.

Machine learning approaches relying on such criteria as adversarial robustness or multi-agent settings have raised the need for solving game-theoretic equilibrium problems. Of particular relevance to these applications are methods targeting finite-sum structure, which generically arises in empirical variants of learning problems in these contexts. Further, methods with computable approximation errors are highly desirable, as they provide verifiable exit criteria. Motivated by these applications, we study finite-sum monotone inclusion problems, which model broad classes of equilibrium problems. Our main contributions are variants of the classical Halpern iteration that employ variance reduction to obtain improved complexity guarantees in which n component operators in the finite sum are ``on average'' either cocoercive or Lipschitz continuous and monotone, with parameter L. The resulting oracle complexity of our methods, which provide guarantees for the last iterate and for a (computable) operator norm residual, is mathcal{O}( n + nLvarepsilon^{-1}), which improves upon existing methods by a factor up to n. This constitutes the first variance reduction-type result for general finite-sum monotone inclusions and for more specific problems such as convex-concave optimization when operator norm residual is the optimality measure. We further argue that, up to poly-logarithmic factors, this complexity is unimprovable in the monotone Lipschitz setting; i.e., the provided result is near-optimal.

The assessment of safety performance plays a pivotal role in the development and deployment of connected and automated vehicles (CAVs). A common approach involves designing testing scenarios based on prior knowledge of CAVs (e.g., surrogate models), conducting tests in these scenarios, and subsequently evaluating CAVs' safety performances. However, substantial differences between CAVs and the prior knowledge can significantly diminish the evaluation efficiency. In response to this issue, existing studies predominantly concentrate on the adaptive design of testing scenarios during the CAV testing process. Yet, these methods have limitations in their applicability to high-dimensional scenarios. To overcome this challenge, we develop an adaptive testing environment that bolsters evaluation robustness by incorporating multiple surrogate models and optimizing the combination coefficients of these surrogate models to enhance evaluation efficiency. We formulate the optimization problem as a regression task utilizing quadratic programming. To efficiently obtain the regression target via reinforcement learning, we propose the dense reinforcement learning method and devise a new adaptive policy with high sample efficiency. Essentially, our approach centers on learning the values of critical scenes displaying substantial surrogate-to-real gaps. The effectiveness of our method is validated in high-dimensional overtaking scenarios, demonstrating that our approach achieves notable evaluation efficiency.

We study the problem of classification with a reject option for a fixed predictor, applicable in natural language processing. We introduce a new problem formulation for this scenario, and an algorithm minimizing a new surrogate loss function. We provide a complete theoretical analysis of the surrogate loss function with a strong H-consistency guarantee. For evaluation, we choose the decontextualization task, and provide a manually-labelled dataset of 2mathord,000 examples. Our algorithm significantly outperforms the baselines considered, with a sim!!25% improvement in coverage when halving the error rate, which is only sim!! 3 % away from the theoretical limit.

ML-augmented algorithms utilize predictions to achieve performance beyond their worst-case bounds. Producing these predictions might be a costly operation -- this motivated Im et al. '22 to introduce the study of algorithms which use predictions parsimoniously. We design parsimonious algorithms for caching and MTS with action predictions, proposed by Antoniadis et al. '20, focusing on the parameters of consistency (performance with perfect predictions) and smoothness (dependence of their performance on the prediction error). Our algorithm for caching is 1-consistent, robust, and its smoothness deteriorates with the decreasing number of available predictions. We propose an algorithm for general MTS whose consistency and smoothness both scale linearly with the decreasing number of predictions. Without the restriction on the number of available predictions, both algorithms match the earlier guarantees achieved by Antoniadis et al. '20.

The general sequential decision-making problem, which includes Markov decision processes (MDPs) and partially observable MDPs (POMDPs) as special cases, aims at maximizing a cumulative reward by making a sequence of decisions based on a history of observations and actions over time. Recent studies have shown that the sequential decision-making problem is statistically learnable if it admits a low-rank structure modeled by predictive state representations (PSRs). Despite these advancements, existing approaches typically involve oracles or steps that are computationally intractable. On the other hand, the upper confidence bound (UCB) based approaches, which have served successfully as computationally efficient methods in bandits and MDPs, have not been investigated for more general PSRs, due to the difficulty of optimistic bonus design in these more challenging settings. This paper proposes the first known UCB-type approach for PSRs, featuring a novel bonus term that upper bounds the total variation distance between the estimated and true models. We further characterize the sample complexity bounds for our designed UCB-type algorithms for both online and offline PSRs. In contrast to existing approaches for PSRs, our UCB-type algorithms enjoy computational tractability, last-iterate guaranteed near-optimal policy, and guaranteed model accuracy.

Modern Large Language Models achieve impressive reasoning capabilities with long Chain of Thoughts, but they incur substantial computational cost during inference, and this motivates techniques to improve the performance-cost ratio. Among these techniques, Speculative Decoding accelerates inference by employing a fast but inaccurate draft model to autoregressively propose tokens, which are then verified in parallel by a more capable target model. However, due to unnecessary rejections caused by token mismatches in semantically equivalent steps, traditional token-level Speculative Decoding struggles in reasoning tasks. Although recent works have shifted to step-level semantic verification, which improve efficiency by accepting or rejecting entire reasoning steps, existing step-level methods still regenerate many rejected steps with little improvement, wasting valuable target compute. To address this challenge, we propose Arbitrage, a novel step-level speculative generation framework that routes generation dynamically based on the relative advantage between draft and target models. Instead of applying a fixed acceptance threshold, Arbitrage uses a lightweight router trained to predict when the target model is likely to produce a meaningfully better step. This routing approximates an ideal Arbitrage Oracle that always chooses the higher-quality step, achieving near-optimal efficiency-accuracy trade-offs. Across multiple mathematical reasoning benchmarks, Arbitrage consistently surpasses prior step-level Speculative Decoding baselines, reducing inference latency by up to sim2times at matched accuracy.

We consider minimizing functions for which it is expensive to compute the (possibly stochastic) gradient. Such functions are prevalent in reinforcement learning, imitation learning and adversarial training. Our target optimization framework uses the (expensive) gradient computation to construct surrogate functions in a target space (e.g. the logits output by a linear model for classification) that can be minimized efficiently. This allows for multiple parameter updates to the model, amortizing the cost of gradient computation. In the full-batch setting, we prove that our surrogate is a global upper-bound on the loss, and can be (locally) minimized using a black-box optimization algorithm. We prove that the resulting majorization-minimization algorithm ensures convergence to a stationary point of the loss. Next, we instantiate our framework in the stochastic setting and propose the SSO algorithm, which can be viewed as projected stochastic gradient descent in the target space. This connection enables us to prove theoretical guarantees for SSO when minimizing convex functions. Our framework allows the use of standard stochastic optimization algorithms to construct surrogates which can be minimized by any deterministic optimization method. To evaluate our framework, we consider a suite of supervised learning and imitation learning problems. Our experiments indicate the benefits of target optimization and the effectiveness of SSO.

Bayesian optimization (BO) is a powerful approach for optimizing complex and expensive-to-evaluate black-box functions. Its importance is underscored in many applications, notably including hyperparameter tuning, but its efficacy depends on efficiently balancing exploration and exploitation. While there has been substantial progress in BO methods, striking this balance remains a delicate process. In this light, we present LLAMBO, a novel approach that integrates the capabilities of Large Language Models (LLM) within BO. At a high level, we frame the BO problem in natural language, enabling LLMs to iteratively propose and evaluate promising solutions conditioned on historical evaluations. More specifically, we explore how combining contextual understanding, few-shot learning proficiency, and domain knowledge of LLMs can improve model-based BO. Our findings illustrate that LLAMBO is effective at zero-shot warmstarting, and enhances surrogate modeling and candidate sampling, especially in the early stages of search when observations are sparse. Our approach is performed in context and does not require LLM finetuning. Additionally, it is modular by design, allowing individual components to be integrated into existing BO frameworks, or function cohesively as an end-to-end method. We empirically validate LLAMBO's efficacy on the problem of hyperparameter tuning, highlighting strong empirical performance across a range of diverse benchmarks, proprietary, and synthetic tasks.

We introduced a novel method to solve Bayesian inverse problems governed by PDE equations with a hybrid two-level MCMC where we took advantage of the AI surrogate model speed and the accuracy of numerical models. We show theoretically the potential to solve Bayesian inverse problems accurately with only a small number of numerical samples when the AI surrogate model error is small. Several numerical experiment results are included which demonstrates the advantage of the hybrid method.

In computational social science (CSS), researchers analyze documents to explain social and political phenomena. In most scenarios, CSS researchers first obtain labels for documents and then explain labels using interpretable regression analyses in the second step. One increasingly common way to annotate documents cheaply at scale is through large language models (LLMs). However, like other scalable ways of producing annotations, such surrogate labels are often imperfect and biased. We present a new algorithm for using imperfect annotation surrogates for downstream statistical analyses while guaranteeing statistical properties -- like asymptotic unbiasedness and proper uncertainty quantification -- which are fundamental to CSS research. We show that direct use of surrogate labels in downstream statistical analyses leads to substantial bias and invalid confidence intervals, even with high surrogate accuracy of 80-90%. To address this, we build on debiased machine learning to propose the design-based supervised learning (DSL) estimator. DSL employs a doubly-robust procedure to combine surrogate labels with a smaller number of high-quality, gold-standard labels. Our approach guarantees valid inference for downstream statistical analyses, even when surrogates are arbitrarily biased and without requiring stringent assumptions, by controlling the probability of sampling documents for gold-standard labeling. Both our theoretical analysis and experimental results show that DSL provides valid statistical inference while achieving root mean squared errors comparable to existing alternatives that focus only on prediction without inferential guarantees.

Policy-based reinforcement learning algorithms are widely used in various fields. Among them, mainstream policy optimization algorithms such as TRPO and PPO introduce importance sampling into policy iteration, which allows the reuse of historical data. However, this can also lead to a high variance of the surrogate objective and indirectly affects the stability and convergence of the algorithm. In this paper, we first derived an upper bound of the surrogate objective variance, which can grow quadratically with the increase of the surrogate objective. Next, we proposed the dropout technique to avoid the excessive increase of the surrogate objective variance caused by importance sampling. Then, we introduced a general reinforcement learning framework applicable to mainstream policy optimization methods, and applied the dropout technique to the PPO algorithm to obtain the D-PPO variant. Finally, we conduct comparative experiments between D-PPO and PPO algorithms in the Atari 2600 environment, and the results show that D-PPO achieved significant performance improvements compared to PPO, and effectively limited the excessive increase of the surrogate objective variance during training.

LLM agents extend large language models with tool-calling capabilities, but ambiguous user instructions often lead to incorrect invocations and task failures. We introduce a principled formulation of structured uncertainty over tool-call parameters, modeling joint tool-argument clarification as a POMDP with Expected Value of Perfect Information (EVPI) objective for optimal question selection and aspect-based cost modeling to prevent redundancy. Our SAGE-Agent leverages this structured uncertainty to achieve superior efficiency: increasing coverage on ambiguous tasks by 7-39\% while reducing clarification questions by 1.5-2.7times compared to strong prompting and uncertainty-based baselines. We present ClarifyBench, the first multi-turn tool-augmented disambiguation benchmark with realistic LLM-based user simulation across diverse domains including document editing, vehicle control, and travel booking. Additionally, we demonstrate that structured uncertainty provides effective training signals for reinforcement learning, boosting When2Call accuracy from 36.5\% to 65.2\% (3B model) and 36.7\% to 62.9\% (7B model) through uncertainty-weighted GRPO training. These results establish structured uncertainty as a principled, efficient approach for tool-augmented agents, improving both task success and interaction efficiency in real-world scenarios.

We apply augmentations to our dataset to enhance the quality of our predictions and make our final models more resilient to noisy data and domain drifts. Yet the question remains, how are these augmentations going to perform with different hyper-parameters? In this study we evaluate the sensitivity of augmentations with regards to the model's hyper parameters along with their consistency and influence by performing a Local Surrogate (LIME) interpretation on the impact of hyper-parameters when different augmentations are applied to a machine learning model. We have utilized Linear regression coefficients for weighing each augmentation. Our research has proved that there are some augmentations which are highly sensitive to hyper-parameters and others which are more resilient and reliable.

We consider the problem of global optimization with noisy zeroth order oracles - a well-motivated problem useful for various applications ranging from hyper-parameter tuning for deep learning to new material design. Existing work relies on Gaussian processes or other non-parametric family, which suffers from the curse of dimensionality. In this paper, we propose a new algorithm GO-UCB that leverages a parametric family of functions (e.g., neural networks) instead. Under a realizable assumption and a few other mild geometric conditions, we show that GO-UCB achieves a cumulative regret of O(T) where T is the time horizon. At the core of GO-UCB is a carefully designed uncertainty set over parameters based on gradients that allows optimistic exploration. Synthetic and real-world experiments illustrate GO-UCB works better than Bayesian optimization approaches in high dimensional cases, even if the model is misspecified.

Large Language Models have achieved remarkable success in natural language processing tasks, with Reinforcement Learning playing a key role in adapting them to specific applications. However, obtaining ground truth answers for training LLMs in mathematical problem-solving is often challenging, costly, and sometimes unfeasible. This research delves into the utilization of format and length as surrogate signals to train LLMs for mathematical problem-solving, bypassing the need for traditional ground truth answers.Our study shows that a reward function centered on format correctness alone can yield performance improvements comparable to the standard GRPO algorithm in early phases. Recognizing the limitations of format-only rewards in the later phases, we incorporate length-based rewards. The resulting GRPO approach, leveraging format-length surrogate signals, not only matches but surpasses the performance of the standard GRPO algorithm relying on ground truth answers in certain scenarios, achieving 40.0\% accuracy on AIME2024 with a 7B base model. Through systematic exploration and experimentation, this research not only offers a practical solution for training LLMs to solve mathematical problems and reducing the dependence on extensive ground truth data collection, but also reveals the essence of why our label-free approach succeeds: base model is like an excellent student who has already mastered mathematical and logical reasoning skills, but performs poorly on the test paper, it simply needs to develop good answering habits to achieve outstanding results in exams , in other words, to unlock the capabilities it already possesses.

Variational inequalities have recently attracted considerable interest in machine learning as a flexible paradigm for models that go beyond ordinary loss function minimization (such as generative adversarial networks and related deep learning systems). In this setting, the optimal O(1/t) convergence rate for solving smooth monotone variational inequalities is achieved by the Extra-Gradient (EG) algorithm and its variants. Aiming to alleviate the cost of an extra gradient step per iteration (which can become quite substantial in deep learning applications), several algorithms have been proposed as surrogates to Extra-Gradient with a single oracle call per iteration. In this paper, we develop a synthetic view of such algorithms, and we complement the existing literature by showing that they retain a O(1/t) ergodic convergence rate in smooth, deterministic problems. Subsequently, beyond the monotone deterministic case, we also show that the last iterate of single-call, stochastic extra-gradient methods still enjoys a O(1/t) local convergence rate to solutions of non-monotone variational inequalities that satisfy a second-order sufficient condition.

Resided at the intersection of multi-fidelity optimization (MFO) and Bayesian optimization (BO), MF BO has found a niche in solving expensive engineering design optimization problems, thanks to its advantages in incorporating physical and mathematical understandings of the problems, saving resources, addressing exploitation-exploration trade-off, considering uncertainty, and processing parallel computing. The increasing number of works dedicated to MF BO suggests the need for a comprehensive review of this advanced optimization technique. In this paper, we survey recent developments of two essential ingredients of MF BO: Gaussian process (GP) based MF surrogates and acquisition functions. We first categorize the existing MF modeling methods and MFO strategies to locate MF BO in a large family of surrogate-based optimization and MFO algorithms. We then exploit the common properties shared between the methods from each ingredient of MF BO to describe important GP-based MF surrogate models and review various acquisition functions. By doing so, we expect to provide a structured understanding of MF BO. Finally, we attempt to reveal important aspects that require further research for applications of MF BO in solving intricate yet important design optimization problems, including constrained optimization, high-dimensional optimization, optimization under uncertainty, and multi-objective optimization.

We propose constrained causal Bayesian optimization (cCBO), an approach for finding interventions in a known causal graph that optimize a target variable under some constraints. cCBO first reduces the search space by exploiting the graph structure and, if available, an observational dataset; and then solves the restricted optimization problem by modelling target and constraint quantities using Gaussian processes and by sequentially selecting interventions via a constrained expected improvement acquisition function. We propose different surrogate models that enable to integrate observational and interventional data while capturing correlation among effects with increasing levels of sophistication. We evaluate cCBO on artificial and real-world causal graphs showing successful trade off between fast convergence and percentage of feasible interventions.

We consider the problem of how a teacher algorithm can enable an unknown Deep Reinforcement Learning (DRL) student to become good at a skill over a wide range of diverse environments. To do so, we study how a teacher algorithm can learn to generate a learning curriculum, whereby it sequentially samples parameters controlling a stochastic procedural generation of environments. Because it does not initially know the capacities of its student, a key challenge for the teacher is to discover which environments are easy, difficult or unlearnable, and in what order to propose them to maximize the efficiency of learning over the learnable ones. To achieve this, this problem is transformed into a surrogate continuous bandit problem where the teacher samples environments in order to maximize absolute learning progress of its student. We present a new algorithm modeling absolute learning progress with Gaussian mixture models (ALP-GMM). We also adapt existing algorithms and provide a complete study in the context of DRL. Using parameterized variants of the BipedalWalker environment, we study their efficiency to personalize a learning curriculum for different learners (embodiments), their robustness to the ratio of learnable/unlearnable environments, and their scalability to non-linear and high-dimensional parameter spaces. Videos and code are available at https://github.com/flowersteam/teachDeepRL.

Bayesian Optimization (BO) is typically used to optimize an unknown function f that is noisy and costly to evaluate, by exploiting an acquisition function that must be maximized at each optimization step. Even if provably asymptotically optimal BO algorithms are efficient at optimizing low-dimensional functions, scaling them to high-dimensional spaces remains an open problem, often tackled by assuming an additive structure for f. By doing so, BO algorithms typically introduce additional restrictive assumptions on the additive structure that reduce their applicability domain. This paper contains two main contributions: (i) we relax the restrictive assumptions on the additive structure of f without weakening the maximization guarantees of the acquisition function, and (ii) we address the over-exploration problem for decentralized BO algorithms. To these ends, we propose DuMBO, an asymptotically optimal decentralized BO algorithm that achieves very competitive performance against state-of-the-art BO algorithms, especially when the additive structure of f comprises high-dimensional factors.

Numerical simulations in climate, chemistry, or astrophysics are computationally too expensive for uncertainty quantification or parameter-exploration at high-resolution. Reduced-order or surrogate models are multiple orders of magnitude faster, but traditional surrogates are inflexible or inaccurate and pure machine learning (ML)-based surrogates too data-hungry. We propose a hybrid, flexible surrogate model that exploits known physics for simulating large-scale dynamics and limits learning to the hard-to-model term, which is called parametrization or closure and captures the effect of fine- onto large-scale dynamics. Leveraging neural operators, we are the first to learn grid-independent, non-local, and flexible parametrizations. Our multiscale neural operator is motivated by a rich literature in multiscale modeling, has quasilinear runtime complexity, is more accurate or flexible than state-of-the-art parametrizations and demonstrated on the chaotic equation multiscale Lorenz96.

Integration of Vision-Language Models (VLMs) in surgical intelligence is hindered by hallucinations, domain knowledge gaps, and limited understanding of task interdependencies within surgical scenes, undermining clinical reliability. While recent VLMs demonstrate strong general reasoning and thinking capabilities, they still lack the domain expertise and task-awareness required for precise surgical scene interpretation. Although Chain-of-Thought (CoT) can structure reasoning more effectively, current approaches rely on self-generated CoT steps, which often exacerbate inherent domain gaps and hallucinations. To overcome this, we present SurgRAW, a CoT-driven multi-agent framework that delivers transparent, interpretable insights for most tasks in robotic-assisted surgery. By employing specialized CoT prompts across five tasks: instrument recognition, action recognition, action prediction, patient data extraction, and outcome assessment, SurgRAW mitigates hallucinations through structured, domain-aware reasoning. Retrieval-Augmented Generation (RAG) is also integrated to external medical knowledge to bridge domain gaps and improve response reliability. Most importantly, a hierarchical agentic system ensures that CoT-embedded VLM agents collaborate effectively while understanding task interdependencies, with a panel discussion mechanism promotes logical consistency. To evaluate our method, we introduce SurgCoTBench, the first reasoning-based dataset with structured frame-level annotations. With comprehensive experiments, we demonstrate the effectiveness of proposed SurgRAW with 29.32% accuracy improvement over baseline VLMs on 12 robotic procedures, achieving the state-of-the-art performance and advancing explainable, trustworthy, and autonomous surgical assistance.

Speculative decoding has been widely used to accelerate autoregressive (AR) text generation. However, its effectiveness in visual AR models remains limited due to token selection ambiguity, where multiple tokens receive similarly low probabilities, reducing acceptance rates. While dynamic tree drafting has been proposed to improve speculative decoding, we show that it fails to mitigate token selection ambiguity, resulting in shallow draft trees and suboptimal acceleration. To address this, we introduce LANTERN++, a novel framework that integrates static tree drafting with a relaxed acceptance condition, allowing drafts to be selected independently of low-confidence predictions. This enables deeper accepted sequences, improving decoding efficiency while preserving image quality. Extensive experiments on state-of-the-art visual AR models demonstrate that LANTERN++ significantly accelerates inference, achieving up to times 2.56 speedup over standard AR decoding while maintaining high image quality.

The spatiotemporal resolution of Partial Differential Equations (PDEs) plays important roles in the mathematical description of the world's physical phenomena. In general, scientists and engineers solve PDEs numerically by the use of computationally demanding solvers. Recently, deep learning algorithms have emerged as a viable alternative for obtaining fast solutions for PDEs. Models are usually trained on synthetic data generated by solvers, stored on disk and read back for training. This paper advocates that relying on a traditional static dataset to train these models does not allow the full benefit of the solver to be used as a data generator. It proposes an open source online training framework for deep surrogate models. The framework implements several levels of parallelism focused on simultaneously generating numerical simulations and training deep neural networks. This approach suppresses the I/O and storage bottleneck associated with disk-loaded datasets, and opens the way to training on significantly larger datasets. Experiments compare the offline and online training of four surrogate models, including state-of-the-art architectures. Results indicate that exposing deep surrogate models to more dataset diversity, up to hundreds of GB, can increase model generalization capabilities. Fully connected neural networks, Fourier Neural Operator (FNO), and Message Passing PDE Solver prediction accuracy is improved by 68%, 16% and 7%, respectively.

Current mathematical reasoning benchmarks for large language models (LLMs) are approaching saturation, with some achieving > 90% accuracy, and are increasingly compromised by training-set contamination. We introduce Putnam-AXIOM, a benchmark of 522 university-level competition problems drawn from the prestigious William Lowell Putnam Mathematical Competition, and Putnam-AXIOM Variation, an unseen companion set of 100 functional variants generated by programmatically perturbing variables and constants. The variation protocol produces an unlimited stream of equally difficult, unseen instances -- yielding a contamination-resilient test bed. On the Original set, OpenAI's o1-preview -- the strongest evaluated model -- scores 41.9%, but its accuracy drops by 19.6% (46.8% relative decrease) on the paired Variations. The remaining eighteen models show the same downward trend, ten of them with non-overlapping 95% confidence intervals. These gaps suggest memorization and highlight the necessity of dynamic benchmarks. We complement "boxed" accuracy with Teacher-Forced Accuracy (TFA), a lightweight metric that directly scores reasoning traces and automates natural language proof evaluations. Putnam-AXIOM therefore provides a rigorous, contamination-resilient evaluation framework for assessing advanced mathematical reasoning of LLMs. Data and evaluation code are publicly available at https://github.com/brando90/putnam-axiom.

Bayesian inference usually requires running potentially costly inference procedures separately for every new observation. In contrast, the idea of amortized Bayesian inference is to initially invest computational cost in training an inference network on simulated data, which can subsequently be used to rapidly perform inference (i.e., to return estimates of posterior distributions) for new observations. This approach has been applied to many real-world models in the sciences and engineering, but it is unclear how robust the approach is to adversarial perturbations in the observed data. Here, we study the adversarial robustness of amortized Bayesian inference, focusing on simulation-based estimation of multi-dimensional posterior distributions. We show that almost unrecognizable, targeted perturbations of the observations can lead to drastic changes in the predicted posterior and highly unrealistic posterior predictive samples, across several benchmark tasks and a real-world example from neuroscience. We propose a computationally efficient regularization scheme based on penalizing the Fisher information of the conditional density estimator, and show how it improves the adversarial robustness of amortized Bayesian inference.

Recently, reward-conditioned reinforcement learning (RCRL) has gained popularity due to its simplicity, flexibility, and off-policy nature. However, we will show that current RCRL approaches are fundamentally limited and fail to address two critical challenges of RCRL -- improving generalization on high reward-to-go (RTG) inputs, and avoiding out-of-distribution (OOD) RTG queries during testing time. To address these challenges when training vanilla RCRL architectures, we propose Bayesian Reparameterized RCRL (BR-RCRL), a novel set of inductive biases for RCRL inspired by Bayes' theorem. BR-RCRL removes a core obstacle preventing vanilla RCRL from generalizing on high RTG inputs -- a tendency that the model treats different RTG inputs as independent values, which we term ``RTG Independence". BR-RCRL also allows us to design an accompanying adaptive inference method, which maximizes total returns while avoiding OOD queries that yield unpredictable behaviors in vanilla RCRL methods. We show that BR-RCRL achieves state-of-the-art performance on the Gym-Mujoco and Atari offline RL benchmarks, improving upon vanilla RCRL by up to 11%.

Knowledge distillation is one of the primary methods of transferring knowledge from large to small models. However, it requires massive task-specific data, which may not be plausible in many real-world applications. Data augmentation methods such as representation interpolation, token replacement, or augmentation with models are applied to tackle this problem. However, these data augmentation methods either potentially cause shifts in decision boundaries (representation interpolation), are not expressive enough (token replacement), or introduce too much computational overhead (augmentation with models). To this end, we propose AugPro (Augmentation with Projection), an effective and efficient data augmentation method for distillation. Our method builds on top of representation interpolation augmentation methods to maintain the diversity of expressions and converts the augmented data to tokens to avoid shifting decision boundaries. It uses simple operations that come with little computational overhead. The results on multiple GLUE tasks show that our methods can improve distillation performance by a large margin at a low time cost. Codes are available at https://github.com/google-research/google-research/tree/master/augpro.

In computer-aided engineering design, the goal of a designer is to find an optimal design on a given requirement using the numerical simulator in loop with an optimization method. In this design optimization process, a good design optimization process is one that can reduce the time from inception to design. In this work, we take a class of design problem, that is computationally cheap to evaluate but has high dimensional design space. In such cases, traditional surrogate-based optimization does not offer any benefits. In this work, we propose an alternative way to use ML model to surrogate the design process that formulates the search problem as an inverse problem and can save time by finding the optimal design or at least a good initial seed design for optimization. By using this trained surrogate model with the traditional optimization method, we can get the best of both worlds. We call this as Surrogate Assisted Optimization (SAO)- a hybrid approach by mixing ML surrogate with the traditional optimization method. Empirical evaluations of propeller design problems show that a better efficient design can be found in fewer evaluations using SAO.

Alignment in large language models (LLMs) is used to enforce guidelines such as safety. Yet, alignment fails in the face of jailbreak attacks that modify inputs to induce unsafe outputs. In this paper, we present and evaluate a method to assess the robustness of LLM alignment. We observe that alignment embeds a safety classifier in the target model that is responsible for deciding between refusal and compliance. We seek to extract an approximation of this classifier, called a surrogate classifier, from the LLM. We develop an algorithm for identifying candidate classifiers from subsets of the LLM model. We evaluate the degree to which the candidate classifiers approximate the model's embedded classifier in benign (F1 score) and adversarial (using surrogates in a white-box attack) settings. Our evaluation shows that the best candidates achieve accurate agreement (an F1 score above 80%) using as little as 20% of the model architecture. Further, we find attacks mounted on the surrogate models can be transferred with high accuracy. For example, a surrogate using only 50% of the Llama 2 model achieved an attack success rate (ASR) of 70%, a substantial improvement over attacking the LLM directly, where we only observed a 22% ASR. These results show that extracting surrogate classifiers is a viable (and highly effective) means for modeling (and therein addressing) the vulnerability of aligned models to jailbreaking attacks.

Progress in computer-aided synthesis planning (CASP) is obscured by the lack of standardized evaluation infrastructure and the reliance on metrics that prioritize topological completion over chemical validity. We introduce RetroCast, a unified evaluation suite that standardizes heterogeneous model outputs into a common schema to enable statistically rigorous, apples-to-apples comparison. The framework includes a reproducible benchmarking pipeline with stratified sampling and bootstrapped confidence intervals, accompanied by SynthArena, an interactive platform for qualitative route inspection. We utilize this infrastructure to evaluate leading search-based and sequence-based algorithms on a new suite of standardized benchmarks. Our analysis reveals a divergence between "solvability" (stock-termination rate) and route quality; high solvability scores often mask chemical invalidity or fail to correlate with the reproduction of experimental ground truths. Furthermore, we identify a "complexity cliff" in which search-based methods, despite high solvability rates, exhibit a sharp performance decay in reconstructing long-range synthetic plans compared to sequence-based approaches. We release the full framework, benchmark definitions, and a standardized database of model predictions to support transparent and reproducible development in the field.

By incorporating regret minimization, double oracle methods have demonstrated rapid convergence to Nash Equilibrium (NE) in normal-form games and extensive-form games, through algorithms such as online double oracle (ODO) and extensive-form double oracle (XDO), respectively. In this study, we further examine the theoretical convergence rate and sample complexity of such regret minimization-based double oracle methods, utilizing a unified framework called Regret-Minimizing Double Oracle. Based on this framework, we extend ODO to extensive-form games and determine its sample complexity. Moreover, we demonstrate that the sample complexity of XDO can be exponential in the number of information sets |S|, owing to the exponentially decaying stopping threshold of restricted games. To solve this problem, we propose the Periodic Double Oracle (PDO) method, which has the lowest sample complexity among all existing double oracle methods, being only polynomial in |S|. Empirical evaluations on multiple poker and board games show that PDO achieves significantly faster convergence than previous double oracle algorithms and reaches a competitive level with state-of-the-art regret minimization methods.

As Contrastive Language-Image Pre-training (CLIP) models are increasingly adopted for diverse downstream tasks and integrated into large vision-language models (VLMs), their susceptibility to adversarial perturbations has emerged as a critical concern. In this work, we introduce X-Transfer, a novel attack method that exposes a universal adversarial vulnerability in CLIP. X-Transfer generates a Universal Adversarial Perturbation (UAP) capable of deceiving various CLIP encoders and downstream VLMs across different samples, tasks, and domains. We refer to this property as super transferability--a single perturbation achieving cross-data, cross-domain, cross-model, and cross-task adversarial transferability simultaneously. This is achieved through surrogate scaling, a key innovation of our approach. Unlike existing methods that rely on fixed surrogate models, which are computationally intensive to scale, X-Transfer employs an efficient surrogate scaling strategy that dynamically selects a small subset of suitable surrogates from a large search space. Extensive evaluations demonstrate that X-Transfer significantly outperforms previous state-of-the-art UAP methods, establishing a new benchmark for adversarial transferability across CLIP models. The code is publicly available in our https://github.com/HanxunH/XTransferBench{GitHub repository}.

Speculative decoding has emerged as a popular method to accelerate the inference of Large Language Models (LLMs) while retaining their superior text generation performance. Previous methods either adopt a fixed speculative decoding configuration regardless of the prefix tokens, or train draft models in an offline or online manner to align them with the context. This paper proposes a training-free online learning framework to adaptively choose the configuration of the hyperparameters for speculative decoding as text is being generated. We first formulate this hyperparameter selection problem as a Multi-Armed Bandit problem and provide a general speculative decoding framework BanditSpec. Furthermore, two bandit-based hyperparameter selection algorithms, UCBSpec and EXP3Spec, are designed and analyzed in terms of a novel quantity, the stopping time regret. We upper bound this regret under both stochastic and adversarial reward settings. By deriving an information-theoretic impossibility result, it is shown that the regret performance of UCBSpec is optimal up to universal constants. Finally, extensive empirical experiments with LLaMA3 and Qwen2 demonstrate that our algorithms are effective compared to existing methods, and the throughput is close to the oracle best hyperparameter in simulated real-life LLM serving scenarios with diverse input prompts.

While extensive research has explored the use of large language models (LLMs) for table-based reasoning, most approaches struggle with scalability when applied to large tables. To maintain the superior comprehension abilities of LLMs in these scenarios, we introduce ALTER(Augmentation for Large-Table-Based Reasoning)-a framework designed to harness the latent augmentation potential in both free-form natural language (NL) questions, via the query augmentor, and semi-structured tabular data, through the table augmentor. By utilizing only a small subset of relevant data from the table and supplementing it with pre-augmented schema, semantic, and literal information, ALTER achieves outstanding performance on table-based reasoning benchmarks. We also provide a detailed analysis of large-table scenarios, comparing different methods and various partitioning principles. In these scenarios, our method outperforms all other approaches and exhibits robustness and efficiency against perturbations.

In medical scenarios, effectively retrieving external knowledge and leveraging it for rigorous logical reasoning is of significant importance. Despite their potential, existing work has predominantly focused on enhancing either retrieval or reasoning capabilities of the models in isolation, with little attention given to their joint optimization, which leads to limited coordination between the two processes. Additionally, current methods rely heavily on supervised fine-tuning (SFT), which can cause models to memorize existing problem-solving pathways, thereby restricting their generalization ability when confronted with novel problem contexts. Furthermore, while some studies have explored to improve retrieval-augmented reasoning in general domains via reinforcement learning, their reward function designs do not adequately capture the specific demands of the medical domain. To address these challenges, we introduce **Med-R^3**, a **Med**ical **R**etrieval-augmented **R**easoning framework driven by progressive **R**einforcement learning. In this framework, we first develop the model's ability to perform logical reasoning over medical problems. Subsequently, on the basis of this foundation, we adaptively optimize the retrieval capability to better align with the characteristics of knowledge corpus and external information utilization throughout the reasoning process. Finally, we conduct joint optimization of the model's retrieval and reasoning coordination. Extensive experiments indicate that **Med-R^3** could achieve state-of-the-art performances, with LLaMA3.1-8B-Instruct + Med-R^3 surpassing closed-sourced GPT-4o-mini by 3.93\% at a comparable parameter scale, while Qwen2.5-14B augmented with Med-R^3 shows a more substantial gain of 13.53\%.

Offline optimization is an important task in numerous material engineering domains where online experimentation to collect data is too expensive and needs to be replaced by an in silico maximization of a surrogate of the black-box function. Although such a surrogate can be learned from offline data, its prediction might not be reliable outside the offline data regime, which happens when the surrogate has narrow prediction margin and is (therefore) sensitive to small perturbations of its parameterization. This raises the following questions: (1) how to regulate the sensitivity of a surrogate model; and (2) whether conditioning an offline optimizer with such less sensitive surrogate will lead to better optimization performance. To address these questions, we develop an optimizable sensitivity measurement for the surrogate model, which then inspires a sensitivity-informed regularizer that is applicable to a wide range of offline optimizers. This development is both orthogonal and synergistic to prior research on offline optimization, which is demonstrated in our extensive experiment benchmark.

To maintain user trust, large language models (LLMs) should signal low confidence on examples where they are incorrect, instead of misleading the user. The standard approach of estimating confidence is to use the softmax probabilities of these models, but as of November 2023, state-of-the-art LLMs such as GPT-4 and Claude-v1.3 do not provide access to these probabilities. We first study eliciting confidence linguistically -- asking an LLM for its confidence in its answer -- which performs reasonably (80.5% AUC on GPT-4 averaged across 12 question-answering datasets -- 7% above a random baseline) but leaves room for improvement. We then explore using a surrogate confidence model -- using a model where we do have probabilities to evaluate the original model's confidence in a given question. Surprisingly, even though these probabilities come from a different and often weaker model, this method leads to higher AUC than linguistic confidences on 9 out of 12 datasets. Our best method composing linguistic confidences and surrogate model probabilities gives state-of-the-art confidence estimates on all 12 datasets (84.6% average AUC on GPT-4).

Large language models (LLMs) have demonstrated remarkable capabilities across a wide range of tasks, yet exhibit critical limitations in knowledge-intensive tasks, often generating hallucinations when faced with questions requiring specialized expertise. While retrieval-augmented generation (RAG) mitigates this by integrating external knowledge, it struggles with complex reasoning scenarios due to its reliance on direct semantic retrieval and lack of structured logical organization. Inspired by Cartesian principles from Discours de la m\'ethode, this paper introduces Logic-Augmented Generation (LAG), a novel paradigm that reframes knowledge augmentation through systematic question decomposition and dependency-aware reasoning. Specifically, LAG first decomposes complex questions into atomic sub-questions ordered by logical dependencies. It then resolves these sequentially, using prior answers to guide context retrieval for subsequent sub-questions, ensuring stepwise grounding in logical chain. To prevent error propagation, LAG incorporates a logical termination mechanism that halts inference upon encountering unanswerable sub-questions and reduces wasted computation on excessive reasoning. Finally, it synthesizes all sub-resolutions to generate verified responses. Experiments on four benchmark datasets demonstrate that LAG significantly enhances reasoning robustness, reduces hallucination, and aligns LLM problem-solving with human cognition, offering a principled alternative to existing RAG systems.

Fetal ultrasound standard-plane classification underpins reliable prenatal biometry and anomaly screening, yet real-world deployment is limited by domain shift, image noise, and poor calibration of predicted probabilities. This paper presents a practical framework for uncertainty-calibrated explainable AI in fetal plane classification. We synthesize uncertainty estimation methods (Monte Carlo dropout, deep ensembles, evidential learning, and conformal prediction) with post-hoc and uncertainty-aware explanations (Grad-CAM variants, LIME-style local surrogates, and uncertainty-weighted multi-resolution activation maps), and we map these components to a clinician-facing workflow. Using FETAL_PLANES_DB as a reference benchmark, we define a reporting protocol that couples accuracy with calibration and selective prediction, including expected calibration error, Brier score, coverage-risk curves, and structured error analysis with explanations. We also discuss integration points for quality control and human-in-the-loop review, where uncertainty flags trigger re-acquisition or expert confirmation. The goal is a reproducible, clinically aligned blueprint for building fetal ultrasound classifiers whose confidence and explanations remain trustworthy under noisy acquisition conditions.

Computing a Gaussian process (GP) posterior has a computational cost cubical in the number of historical points. A reformulation of the same GP posterior highlights that this complexity mainly depends on how many unique historical points are considered. This can have important implication in active learning settings, where the set of historical points is constructed sequentially by the learner. We show that sequential black-box optimization based on GPs (GP-Opt) can be made efficient by sticking to a candidate solution for multiple evaluation steps and switch only when necessary. Limiting the number of switches also limits the number of unique points in the history of the GP. Thus, the efficient GP reformulation can be used to exactly and cheaply compute the posteriors required to run the GP-Opt algorithms. This approach is especially useful in real-world applications of GP-Opt with high switch costs (e.g. switching chemicals in wet labs, data/model loading in hyperparameter optimization). As examples of this meta-approach, we modify two well-established GP-Opt algorithms, GP-UCB and GP-EI, to switch candidates as infrequently as possible adapting rules from batched GP-Opt. These versions preserve all the theoretical no-regret guarantees while improving practical aspects of the algorithms such as runtime, memory complexity, and the ability of batching candidates and evaluating them in parallel.

Retrieval-augmented generation (RAG) has become a dominant paradigm for mitigating knowledge hallucination and staleness in large language models (LLMs) while preserving data security. By retrieving relevant evidence from private, domain-specific corpora and injecting it into carefully engineered prompts, RAG delivers trustworthy responses without the prohibitive cost of fine-tuning. Traditional retrieval-augmented generation (RAG) systems are text-only and often rely on a single storage backend, most commonly a vector database. In practice, this monolithic design suffers from unavoidable trade-offs: vector search captures semantic similarity yet loses global context; knowledge graphs excel at relational precision but struggle with recall; full-text indexes are fast and exact yet semantically blind; and relational engines such as MySQL provide strong transactional guarantees but no semantic understanding. We argue that these heterogeneous retrieval paradigms are complementary, and propose a principled fusion scheme to orchestrate them synergistically, mitigating the weaknesses of any single modality. In this work we introduce HetaRAG, a hybrid, deep-retrieval augmented generation framework that orchestrates cross-modal evidence from heterogeneous data stores. We plan to design a system that unifies vector indices, knowledge graphs, full-text engines, and structured databases into a single retrieval plane, dynamically routing and fusing evidence to maximize recall, precision, and contextual fidelity. To achieve this design goal, we carried out preliminary explorations and constructed an initial RAG pipeline; this technical report provides a brief overview. The partial code is available at https://github.com/KnowledgeXLab/HetaRAG.

While reinforcement learning (RL) has shown promising performance, its sample complexity continues to be a substantial hurdle, restricting its broader application across a variety of domains. Imitation learning (IL) utilizes oracles to improve sample efficiency, yet it is often constrained by the quality of the oracles deployed. which actively interleaves between IL and RL based on an online estimate of their performance. RPI draws on the strengths of IL, using oracle queries to facilitate exploration, an aspect that is notably challenging in sparse-reward RL, particularly during the early stages of learning. As learning unfolds, RPI gradually transitions to RL, effectively treating the learned policy as an improved oracle. This algorithm is capable of learning from and improving upon a diverse set of black-box oracles. Integral to RPI are Robust Active Policy Selection (RAPS) and Robust Policy Gradient (RPG), both of which reason over whether to perform state-wise imitation from the oracles or learn from its own value function when the learner's performance surpasses that of the oracles in a specific state. Empirical evaluations and theoretical analysis validate that RPI excels in comparison to existing state-of-the-art methodologies, demonstrating superior performance across various benchmark domains.

We address the problem of learning the dynamics of an unknown non-parametric system linking a target and a feature time series. The feature time series is measured on a sparse and irregular grid, while we have access to only a few points of the target time series. Once learned, we can use these dynamics to predict values of the target from the previous values of the feature time series. We frame this task as learning the solution map of a controlled differential equation (CDE). By leveraging the rich theory of signatures, we are able to cast this non-linear problem as a high-dimensional linear regression. We provide an oracle bound on the prediction error which exhibits explicit dependencies on the individual-specific sampling schemes. Our theoretical results are illustrated by simulations which show that our method outperforms existing algorithms for recovering the full time series while being computationally cheap. We conclude by demonstrating its potential on real-world epidemiological data.

This paper addresses the difficult problem of finding an optimal neural architecture design for a given image classification task. We propose a method that aggregates two main results of the previous state-of-the-art in neural architecture search. These are, appealing to the strong sampling efficiency of a search scheme based on sequential model-based optimization (SMBO), and increasing training efficiency by sharing weights among sampled architectures. Sequential search has previously demonstrated its capabilities to find state-of-the-art neural architectures for image classification. However, its computational cost remains high, even unreachable under modest computational settings. Affording SMBO with weight-sharing alleviates this problem. On the other hand, progressive search with SMBO is inherently greedy, as it leverages a learned surrogate function to predict the validation error of neural architectures. This prediction is directly used to rank the sampled neural architectures. We propose to attenuate the greediness of the original SMBO method by relaxing the role of the surrogate function so it predicts architecture sampling probability instead. We demonstrate with experiments on the CIFAR-10 dataset that our method, denominated Efficient progressive neural architecture search (EPNAS), leads to increased search efficiency, while retaining competitiveness of found architectures.

The existence of a plethora of language models makes the problem of selecting the best one for a custom task challenging. Most state-of-the-art methods leverage transformer-based models (e.g., BERT) or their variants. Training such models and exploring their hyperparameter space, however, is computationally expensive. Prior work proposes several neural architecture search (NAS) methods that employ performance predictors (e.g., surrogate models) to address this issue; however, analysis has been limited to homogeneous models that use fixed dimensionality throughout the network. This leads to sub-optimal architectures. To address this limitation, we propose a suite of heterogeneous and flexible models, namely FlexiBERT, that have varied encoder layers with a diverse set of possible operations and different hidden dimensions. For better-posed surrogate modeling in this expanded design space, we propose a new graph-similarity-based embedding scheme. We also propose a novel NAS policy, called BOSHNAS, that leverages this new scheme, Bayesian modeling, and second-order optimization, to quickly train and use a neural surrogate model to converge to the optimal architecture. A comprehensive set of experiments shows that the proposed policy, when applied to the FlexiBERT design space, pushes the performance frontier upwards compared to traditional models. FlexiBERT-Mini, one of our proposed models, has 3% fewer parameters than BERT-Mini and achieves 8.9% higher GLUE score. A FlexiBERT model with equivalent performance as the best homogeneous model achieves 2.6x smaller size. FlexiBERT-Large, another proposed model, achieves state-of-the-art results, outperforming the baseline models by at least 5.7% on the GLUE benchmark.

Retrieval-augmented generation (RAG) extends large language models (LLMs) with external data sources to enhance factual correctness and domain coverage. Modern RAG pipelines rely on large datastores, leading to system challenges in latency-sensitive deployments, especially when limited GPU memory is available. To address these challenges, we propose TeleRAG, an efficient inference system that reduces RAG latency with minimal GPU memory requirements. The core innovation of TeleRAG is lookahead retrieval, a prefetching mechanism that anticipates required data and transfers it from CPU to GPU in parallel with LLM generation. By leveraging the modularity of RAG pipelines, the inverted file index (IVF) search algorithm and similarities between queries, TeleRAG optimally overlaps data movement and computation. Experimental results show that TeleRAG reduces end-to-end RAG inference latency by up to 1.72x on average compared to state-of-the-art systems, enabling faster, more memory-efficient deployments of advanced RAG applications.

We adapt the greedy Stack-LSTM dependency parser of Dyer et al. (2015) to support a training-with-exploration procedure using dynamic oracles(Goldberg and Nivre, 2013) instead of cross-entropy minimization. This form of training, which accounts for model predictions at training time rather than assuming an error-free action history, improves parsing accuracies for both English and Chinese, obtaining very strong results for both languages. We discuss some modifications needed in order to get training with exploration to work well for a probabilistic neural-network.

Gaussian processes (GP) are one of the most successful frameworks to model uncertainty. However, GP optimization (e.g., GP-UCB) suffers from major scalability issues. Experimental time grows linearly with the number of evaluations, unless candidates are selected in batches (e.g., using GP-BUCB) and evaluated in parallel. Furthermore, computational cost is often prohibitive since algorithms such as GP-BUCB require a time at least quadratic in the number of dimensions and iterations to select each batch. In this paper, we introduce BBKB (Batch Budgeted Kernel Bandits), the first no-regret GP optimization algorithm that provably runs in near-linear time and selects candidates in batches. This is obtained with a new guarantee for the tracking of the posterior variances that allows BBKB to choose increasingly larger batches, improving over GP-BUCB. Moreover, we show that the same bound can be used to adaptively delay costly updates to the sparse GP approximation used by BBKB, achieving a near-constant per-step amortized cost. These findings are then confirmed in several experiments, where BBKB is much faster than state-of-the-art methods.

Atmospheric retrieval determines the properties of an atmosphere based on its measured spectrum. The low signal-to-noise ratio of exoplanet observations require a Bayesian approach to determine posterior probability distributions of each model parameter, given observed spectra. This inference is computationally expensive, as it requires many executions of a costly radiative transfer (RT) simulation for each set of sampled model parameters. Machine learning (ML) has recently been shown to provide a significant reduction in runtime for retrievals, mainly by training inverse ML models that predict parameter distributions, given observed spectra, albeit with reduced posterior accuracy. Here we present a novel approach to retrieval by training a forward ML surrogate model that predicts spectra given model parameters, providing a fast approximate RT simulation that can be used in a conventional Bayesian retrieval framework without significant loss of accuracy. We demonstrate our method on the emission spectrum of HD 189733 b and find good agreement with a traditional retrieval from the Bayesian Atmospheric Radiative Transfer (BART) code (Bhattacharyya coefficients of 0.9843--0.9972, with a mean of 0.9925, between 1D marginalized posteriors). This accuracy comes while still offering significant speed enhancements over traditional RT, albeit not as much as ML methods with lower posterior accuracy. Our method is ~9x faster per parallel chain than BART when run on an AMD EPYC 7402P central processing unit (CPU). Neural-network computation using an NVIDIA Titan Xp graphics processing unit is 90--180x faster per chain than BART on that CPU.

Given a matrix Ain R^{ntimes d} and a vector bin R^n, we consider the regression problem with ell_infty guarantees: finding a vector x'in R^d such that |x'-x^*|_infty leq epsilon{d}cdot |Ax^*-b|_2cdot |A^dagger| where x^*=argmin_{xin R^d}|Ax-b|_2. One popular approach for solving such ell_2 regression problem is via sketching: picking a structured random matrix Sin R^{mtimes n} with mll n and SA can be quickly computed, solve the ``sketched'' regression problem argmin_{xin R^d} |SAx-Sb|_2. In this paper, we show that in order to obtain such ell_infty guarantee for ell_2 regression, one has to use sketching matrices that are dense. To the best of our knowledge, this is the first user case in which dense sketching matrices are necessary. On the algorithmic side, we prove that there exists a distribution of dense sketching matrices with m=epsilon^{-2}dlog^3(n/delta) such that solving the sketched regression problem gives the ell_infty guarantee, with probability at least 1-delta. Moreover, the matrix SA can be computed in time O(ndlog n). Our row count is nearly-optimal up to logarithmic factors, and significantly improves the result in [Price, Song and Woodruff, ICALP'17], in which a super-linear in d rows, m=Omega(epsilon^{-2}d^{1+gamma}) for gamma=Theta(frac{loglog n{log d}}) is required. We also develop a novel analytical framework for ell_infty guarantee regression that utilizes the Oblivious Coordinate-wise Embedding (OCE) property introduced in [Song and Yu, ICML'21]. Our analysis is arguably much simpler and more general than [Price, Song and Woodruff, ICALP'17], and it extends to dense sketches for tensor product of vectors.

Language models exhibit remarkable natural language generation capabilities but remain prone to hallucinations, generating factually incorrect information despite producing syntactically coherent responses. This study introduces the Licensing Oracle, an architectural solution designed to stem hallucinations in LMs by enforcing truth constraints through formal validation against structured knowledge graphs. Unlike statistical approaches that rely on data scaling or fine-tuning, the Licensing Oracle embeds a deterministic validation step into the model's generative process, ensuring that only factually accurate claims are made. We evaluated the effectiveness of the Licensing Oracle through experiments comparing it with several state-of-the-art methods, including baseline language model generation, fine-tuning for factual recall, fine-tuning for abstention behavior, and retrieval-augmented generation (RAG). Our results demonstrate that although RAG and fine-tuning improve performance, they fail to eliminate hallucinations. In contrast, the Licensing Oracle achieved perfect abstention precision (AP = 1.0) and zero false answers (FAR-NE = 0.0), ensuring that only valid claims were generated with 89.1% accuracy in factual responses. This work shows that architectural innovations, such as the Licensing Oracle, offer a necessary and sufficient solution for hallucinations in domains with structured knowledge representations, offering guarantees that statistical methods cannot match. Although the Licensing Oracle is specifically designed to address hallucinations in fact-based domains, its framework lays the groundwork for truth-constrained generation in future AI systems, providing a new path toward reliable, epistemically grounded models.

A major technique in learning-augmented online algorithms is combining multiple algorithms or predictors. Since the performance of each predictor may vary over time, it is desirable to use not the single best predictor as a benchmark, but rather a dynamic combination which follows different predictors at different times. We design algorithms that combine predictions and are competitive against such dynamic combinations for a wide class of online problems, namely, metrical task systems. Against the best (in hindsight) unconstrained combination of ell predictors, we obtain a competitive ratio of O(ell^2), and show that this is best possible. However, for a benchmark with slightly constrained number of switches between different predictors, we can get a (1+epsilon)-competitive algorithm. Moreover, our algorithms can be adapted to access predictors in a bandit-like fashion, querying only one predictor at a time. An unexpected implication of one of our lower bounds is a new structural insight about covering formulations for the k-server problem.

Retrieval augmentation enables large language models to take advantage of external knowledge, for example on tasks like question answering and data imputation. However, the performance of such retrieval-augmented models is limited by the data quality of their underlying retrieval corpus. In this paper, we propose an algorithm based on multilinear extension for evaluating the data importance of retrieved data points. There are exponentially many terms in the multilinear extension, and one key contribution of this paper is a polynomial time algorithm that computes exactly, given a retrieval-augmented model with an additive utility function and a validation set, the data importance of data points in the retrieval corpus using the multilinear extension of the model's utility function. We further proposed an even more efficient ({\epsilon}, {\delta})-approximation algorithm. Our experimental results illustrate that we can enhance the performance of large language models by only pruning or reweighting the retrieval corpus, without requiring further training. For some tasks, this even allows a small model (e.g., GPT-JT), augmented with a search engine API, to outperform GPT-3.5 (without retrieval augmentation). Moreover, we show that weights based on multilinear extension can be computed efficiently in practice (e.g., in less than ten minutes for a corpus with 100 million elements).

We give a quantum algorithm for computing an epsilon-approximate Nash equilibrium of a zero-sum game in a m times n payoff matrix with bounded entries. Given a standard quantum oracle for accessing the payoff matrix our algorithm runs in time O(m + ncdot epsilon^{-2.5} + epsilon^{-3}) and outputs a classical representation of the epsilon-approximate Nash equilibrium. This improves upon the best prior quantum runtime of O(m + n cdot epsilon^{-3}) obtained by [vAG19] and the classic O((m + n) cdot epsilon^{-2}) runtime due to [GK95] whenever epsilon = Omega((m +n)^{-1}). We obtain this result by designing new quantum data structures for efficiently sampling from a slowly-changing Gibbs distribution.

Retrieval augmented generation (RAG) combines the generative abilities of large language models (LLMs) with external knowledge sources to provide more accurate and up-to-date responses. Recent RAG advancements focus on improving retrieval outcomes through iterative LLM refinement or self-critique capabilities acquired through additional instruction tuning of LLMs. In this work, we introduce Speculative RAG - a framework that leverages a larger generalist LM to efficiently verify multiple RAG drafts produced in parallel by a smaller, distilled specialist LM. Each draft is generated from a distinct subset of retrieved documents, offering diverse perspectives on the evidence while reducing input token counts per draft. This approach enhances comprehension of each subset and mitigates potential position bias over long context. Our method accelerates RAG by delegating drafting to the smaller specialist LM, with the larger generalist LM performing a single verification pass over the drafts. Extensive experiments demonstrate that Speculative RAG achieves state-of-the-art performance with reduced latency on TriviaQA, MuSiQue, PubHealth, and ARC-Challenge benchmarks. It notably enhances accuracy by up to 12.97% while reducing latency by 51% compared to conventional RAG systems on PubHealth.

While most financial documents contain a combination of textual and tabular information, robust Retrieval-Augmented Generation (RAG) systems are essential for effectively accessing and reasoning over such content to perform complex numerical tasks. This paper introduces T^2-RAGBench, a benchmark comprising 32,908 question-context-answer triples, designed to evaluate RAG methods on real-world financial data. Unlike typical QA datasets that operate under Oracle-context settings, where the relevant context is explicitly provided, T^2-RAGBench challenges models to first retrieve the correct context before conducting numerical reasoning. Existing QA datasets involving text and tables typically contain context-dependent questions, which may yield multiple correct answers depending on the provided context. To address this, we transform these datasets into a context-independent format, enabling reliable RAG evaluation. We conduct a comprehensive evaluation of popular RAG methods. Our analysis identifies Hybrid BM25, a technique that combines dense and sparse vectors, as the most effective approach for text-and-table data. However, results demonstrate that T^2-RAGBench remains challenging even for SOTA LLMs and RAG methods. Further ablation studies examine the impact of embedding models and corpus size on retrieval performance. T^2-RAGBench provides a realistic and rigorous benchmark for existing RAG methods on text-and-table data. Code and dataset are available online.

We consider non-clairvoyant scheduling with online precedence constraints, where an algorithm is oblivious to any job dependencies and learns about a job only if all of its predecessors have been completed. Given strong impossibility results in classical competitive analysis, we investigate the problem in a learning-augmented setting, where an algorithm has access to predictions without any quality guarantee. We discuss different prediction models: novel problem-specific models as well as general ones, which have been proposed in previous works. We present lower bounds and algorithmic upper bounds for different precedence topologies, and thereby give a structured overview on which and how additional (possibly erroneous) information helps for designing better algorithms. Along the way, we also improve bounds on traditional competitive ratios for existing algorithms.

We present a modular semantic account of Bayesian inference algorithms for probabilistic programming languages, as used in data science and machine learning. Sophisticated inference algorithms are often explained in terms of composition of smaller parts. However, neither their theoretical justification nor their implementation reflects this modularity. We show how to conceptualise and analyse such inference algorithms as manipulating intermediate representations of probabilistic programs using higher-order functions and inductive types, and their denotational semantics. Semantic accounts of continuous distributions use measurable spaces. However, our use of higher-order functions presents a substantial technical difficulty: it is impossible to define a measurable space structure over the collection of measurable functions between arbitrary measurable spaces that is compatible with standard operations on those functions, such as function application. We overcome this difficulty using quasi-Borel spaces, a recently proposed mathematical structure that supports both function spaces and continuous distributions. We define a class of semantic structures for representing probabilistic programs, and semantic validity criteria for transformations of these representations in terms of distribution preservation. We develop a collection of building blocks for composing representations. We use these building blocks to validate common inference algorithms such as Sequential Monte Carlo and Markov Chain Monte Carlo. To emphasize the connection between the semantic manipulation and its traditional measure theoretic origins, we use Kock's synthetic measure theory. We demonstrate its usefulness by proving a quasi-Borel counterpart to the Metropolis-Hastings-Green theorem.

Large language models (LLMs) have transformed natural language processing, but their reliable deployment requires effective uncertainty quantification (UQ). Existing UQ methods are often heuristic and lack a probabilistic foundation. This paper begins by providing a theoretical justification for the role of perturbations in UQ for LLMs. We then introduce a dual random walk perspective, modeling input-output pairs as two Markov chains with transition probabilities defined by semantic similarity. Building on this, we propose a fully probabilistic framework based on an inverse model, which quantifies uncertainty by evaluating the diversity of the input space conditioned on a given output through systematic perturbations. Within this framework, we define a new uncertainty measure, Inv-Entropy. A key strength of our framework is its flexibility: it supports various definitions of uncertainty measures, embeddings, perturbation strategies, and similarity metrics. We also propose GAAP, a perturbation algorithm based on genetic algorithms, which enhances the diversity of sampled inputs. In addition, we introduce a new evaluation metric, Temperature Sensitivity of Uncertainty (TSU), which directly assesses uncertainty without relying on correctness as a proxy. Extensive experiments demonstrate that Inv-Entropy outperforms existing semantic UQ methods. The code to reproduce the results can be found at https://github.com/UMDataScienceLab/Uncertainty-Quantification-for-LLMs.

Exploiting partial first-order information in a cyclic way is arguably the most natural strategy to obtain scalable first-order methods. However, despite their wide use in practice, cyclic schemes are far less understood from a theoretical perspective than their randomized counterparts. Motivated by a recent success in analyzing an extrapolated cyclic scheme for generalized variational inequalities, we propose an Accelerated Cyclic Coordinate Dual Averaging with Extrapolation (A-CODER) method for composite convex optimization, where the objective function can be expressed as the sum of a smooth convex function accessible via a gradient oracle and a convex, possibly nonsmooth, function accessible via a proximal oracle. We show that A-CODER attains the optimal convergence rate with improved dependence on the number of blocks compared to prior work. Furthermore, for the setting where the smooth component of the objective function is expressible in a finite sum form, we introduce a variance-reduced variant of A-CODER, VR-A-CODER, with state-of-the-art complexity guarantees. Finally, we demonstrate the effectiveness of our algorithms through numerical experiments.

In this paper, we present improved learning-augmented algorithms for the multi-option ski rental problem. Learning-augmented algorithms take ML predictions as an added part of the input and incorporates these predictions in solving the given problem. Due to their unique strength that combines the power of ML predictions with rigorous performance guarantees, they have been extensively studied in the context of online optimization problems. Even though ski rental problems are one of the canonical problems in the field of online optimization, only deterministic algorithms were previously known for multi-option ski rental, with or without learning augmentation. We present the first randomized learning-augmented algorithm for this problem, surpassing previous performance guarantees given by deterministic algorithms. Our learning-augmented algorithm is based on a new, provably best-possible randomized competitive algorithm for the problem. Our results are further complemented by lower bounds for deterministic and randomized algorithms, and computational experiments evaluating our algorithms' performance improvements.

High-quality calibrated uncertainty estimates are crucial for numerous real-world applications, especially for deep learning-based deployed ML systems. While Bayesian deep learning techniques allow uncertainty estimation, training them with large-scale datasets is an expensive process that does not always yield models competitive with non-Bayesian counterparts. Moreover, many of the high-performing deep learning models that are already trained and deployed are non-Bayesian in nature and do not provide uncertainty estimates. To address these issues, we propose BayesCap that learns a Bayesian identity mapping for the frozen model, allowing uncertainty estimation. BayesCap is a memory-efficient method that can be trained on a small fraction of the original dataset, enhancing pretrained non-Bayesian computer vision models by providing calibrated uncertainty estimates for the predictions without (i) hampering the performance of the model and (ii) the need for expensive retraining the model from scratch. The proposed method is agnostic to various architectures and tasks. We show the efficacy of our method on a wide variety of tasks with a diverse set of architectures, including image super-resolution, deblurring, inpainting, and crucial application such as medical image translation. Moreover, we apply the derived uncertainty estimates to detect out-of-distribution samples in critical scenarios like depth estimation in autonomous driving. Code is available at https://github.com/ExplainableML/BayesCap.

The recent emergence of Medical Large Vision Language Models (Med-LVLMs) has enhanced medical diagnosis. However, current Med-LVLMs frequently encounter factual issues, often generating responses that do not align with established medical facts. Retrieval-Augmented Generation (RAG), which utilizes external knowledge, can improve the factual accuracy of these models but introduces two major challenges. First, limited retrieved contexts might not cover all necessary information, while excessive retrieval can introduce irrelevant and inaccurate references, interfering with the model's generation. Second, in cases where the model originally responds correctly, applying RAG can lead to an over-reliance on retrieved contexts, resulting in incorrect answers. To address these issues, we propose RULE, which consists of two components. First, we introduce a provably effective strategy for controlling factuality risk through the calibrated selection of the number of retrieved contexts. Second, based on samples where over-reliance on retrieved contexts led to errors, we curate a preference dataset to fine-tune the model, balancing its dependence on inherent knowledge and retrieved contexts for generation. We demonstrate the effectiveness of RULE on three medical VQA datasets, achieving an average improvement of 20.8% in factual accuracy. We publicly release our benchmark and code in https://github.com/richard-peng-xia/RULE.

Accurate classification of computed tomography (CT) images is essential for diagnosis and treatment planning, but existing methods often struggle with the subtle and spatially diverse nature of pathological features. Current approaches typically process images uniformly, limiting their ability to detect localized abnormalities that require focused analysis. We introduce UGPL, an uncertainty-guided progressive learning framework that performs a global-to-local analysis by first identifying regions of diagnostic ambiguity and then conducting detailed examination of these critical areas. Our approach employs evidential deep learning to quantify predictive uncertainty, guiding the extraction of informative patches through a non-maximum suppression mechanism that maintains spatial diversity. This progressive refinement strategy, combined with an adaptive fusion mechanism, enables UGPL to integrate both contextual information and fine-grained details. Experiments across three CT datasets demonstrate that UGPL consistently outperforms state-of-the-art methods, achieving improvements of 3.29%, 2.46%, and 8.08% in accuracy for kidney abnormality, lung cancer, and COVID-19 detection, respectively. Our analysis shows that the uncertainty-guided component provides substantial benefits, with performance dramatically increasing when the full progressive learning pipeline is implemented. Our code is available at: https://github.com/shravan-18/UGPL

In offline reinforcement learning (RL), an RL agent learns to solve a task using only a fixed dataset of previously collected data. While offline RL has been successful in learning real-world robot control policies, it typically requires large amounts of expert-quality data to learn effective policies that generalize to out-of-distribution states. Unfortunately, such data is often difficult and expensive to acquire in real-world tasks. Several recent works have leveraged data augmentation (DA) to inexpensively generate additional data, but most DA works apply augmentations in a random fashion and ultimately produce highly suboptimal augmented experience. In this work, we propose Guided Data Augmentation (GuDA), a human-guided DA framework that generates expert-quality augmented data. The key insight behind GuDA is that while it may be difficult to demonstrate the sequence of actions required to produce expert data, a user can often easily characterize when an augmented trajectory segment represents progress toward task completion. Thus, a user can restrict the space of possible augmentations to automatically reject suboptimal augmented data. To extract a policy from GuDA, we use off-the-shelf offline reinforcement learning and behavior cloning algorithms. We evaluate GuDA on a physical robot soccer task as well as simulated D4RL navigation tasks, a simulated autonomous driving task, and a simulated soccer task. Empirically, GuDA enables learning given a small initial dataset of potentially suboptimal experience and outperforms a random DA strategy as well as a model-based DA strategy.

Translating natural language into SQL (Test2SQL) is a longstanding challenge at the intersection of natural language understanding and structured data access. While large language models (LLMs) have significantly improved fluency in SQL generation, producing correct and executable SQL--particularly for complex queries--remains a bottleneck. We present Arctic-Text2SQL-R1, a reinforcement learning (RL) framework and model family designed to generate accurate, executable SQL using a lightweight reward signal based solely on execution correctness. Our approach avoids brittle intermediate supervision and complex reward shaping, promoting stable training and alignment with the end task. Combined with carefully curated data, strong supervised initialization, and effective training practices, Arctic-Text2SQL-R1 achieves state-of-the-art execution accuracy across six diverse Test2SQL benchmarks, including the top position on the BIRD leaderboard. Notably, our 7B model outperforms prior 70B-class systems, highlighting the framework's scalability and efficiency. We further demonstrate inference-time robustness through simple extensions like value retrieval and majority voting. Extensive experiments and ablation studies offer both positive and negative insights, providing practical guidance for future Test2SQL research.

Retrieval-augmented generation (RAG) has become a widely recognized paradigm to combine parametric memory with non-parametric memories. An RAG model consists of two serial connecting components (retriever and generator). A major challenge in end-to-end optimization of the RAG model is that marginalization over relevant passages (modeled as discrete latent variables) from a knowledge base is required. Traditional top-K marginalization and variational RAG (VRAG) suffer from biased or high-variance gradient estimates. In this paper, we propose and develop joint stochastic approximation (JSA) based end-to-end training of RAG, which is referred to as JSA-RAG. The JSA algorithm is a stochastic extension of the EM (expectation-maximization) algorithm and is particularly powerful in estimating discrete latent variable models. Extensive experiments are conducted on five datasets for two tasks (open-domain question answering, knowledge-grounded dialogs) and show that JSA-RAG significantly outperforms both vanilla RAG and VRAG. Further analysis shows the efficacy of JSA-RAG from the perspectives of generation, retrieval, and low-variance gradient estimate.

Conformal prediction is a powerful tool to generate uncertainty sets with guaranteed coverage using any predictive model, under the assumption that the training and test data are i.i.d.. Recently, it has been shown that adversarial examples are able to manipulate conformal methods to construct prediction sets with invalid coverage rates, as the i.i.d. assumption is violated. To address this issue, a recent work, Randomized Smoothed Conformal Prediction (RSCP), was first proposed to certify the robustness of conformal prediction methods to adversarial noise. However, RSCP has two major limitations: (i) its robustness guarantee is flawed when used in practice and (ii) it tends to produce large uncertainty sets. To address these limitations, we first propose a novel framework called RSCP+ to provide provable robustness guarantee in evaluation, which fixes the issues in the original RSCP method. Next, we propose two novel methods, Post-Training Transformation (PTT) and Robust Conformal Training (RCT), to effectively reduce prediction set size with little computation overhead. Experimental results in CIFAR10, CIFAR100, and ImageNet suggest the baseline method only yields trivial predictions including full label set, while our methods could boost the efficiency by up to 4.36times, 5.46times, and 16.9times respectively and provide practical robustness guarantee. Our codes are available at https://github.com/Trustworthy-ML-Lab/Provably-Robust-Conformal-Prediction.

Relational data augmentation is a powerful technique for enhancing data analytics and improving machine learning models by incorporating columns from external datasets. However, it is challenging to efficiently discover relevant external tables to join with a given input table. Existing approaches rely on data discovery systems to identify joinable tables from external sources, typically based on overlap or containment. However, the sheer number of tables obtained from these systems results in irrelevant joins that need to be performed; this can be computationally expensive or even infeasible in practice. We address this limitation by proposing the use of efficient mutual information (MI) estimation for finding relevant joinable tables. We introduce a new sketching method that enables efficient evaluation of relationship discovery queries by estimating MI without materializing the joins and returning a smaller set of tables that are more likely to be relevant. We also demonstrate the effectiveness of our approach at approximating MI in extensive experiments using synthetic and real-world datasets.

Text-to-SQL models allow users to interact with a database more easily by generating executable SQL statements from natural-language questions. Despite recent successes on simpler databases and questions, current Text-to-SQL methods still suffer from low execution accuracy on industry-scale databases and complex questions involving domain-specific business logic. We present PaVeRL-SQL, a framework that combines Partial-Match Rewards and Verbal Reinforcement Learning to drive self-improvement in reasoning language models (RLMs) for Text-to-SQL. To handle practical use cases, we adopt two pipelines: (1) a newly designed in-context learning framework with group self-evaluation (verbal-RL), using capable open- and closed-source large language models (LLMs) as backbones; and (2) a chain-of-thought (CoT) RL pipeline with a small backbone model (OmniSQL-7B) trained with a specially designed reward function and two-stage RL. These pipelines achieve state-of-the-art (SOTA) results on popular Text-to-SQL benchmarks -- Spider, Spider 2.0, and BIRD. For the industrial-level Spider2.0-SQLite benchmark, the verbal-RL pipeline achieves an execution accuracy 7.4\% higher than SOTA, and the CoT pipeline is 1.4\% higher. RL training with mixed SQL dialects yields strong, threefold gains, particularly for dialects with limited training data. Overall, PaVeRL-SQL delivers reliable, SOTA Text-to-SQL under realistic industrial constraints. The code is available at https://github.com/PaVeRL-SQL/PaVeRL-SQL.

In this work, we propose marginalized operators, a new class of off-policy evaluation operators for reinforcement learning. Marginalized operators strictly generalize generic multi-step operators, such as Retrace, as special cases. Marginalized operators also suggest a form of sample-based estimates with potential variance reduction, compared to sample-based estimates of the original multi-step operators. We show that the estimates for marginalized operators can be computed in a scalable way, which also generalizes prior results on marginalized importance sampling as special cases. Finally, we empirically demonstrate that marginalized operators provide performance gains to off-policy evaluation and downstream policy optimization algorithms.

Deep learning algorithms have shown promising results in visual question answering (VQA) tasks, but a more careful look reveals that they often do not understand the rich signal they are being fed with. To understand and better measure the generalization capabilities of VQA systems, we look at their robustness to counterfactually augmented data. Our proposed augmentations are designed to make a focused intervention on a specific property of the question such that the answer changes. Using these augmentations, we propose a new robustness measure, Robustness to Augmented Data (RAD), which measures the consistency of model predictions between original and augmented examples. Through extensive experimentation, we show that RAD, unlike classical accuracy measures, can quantify when state-of-the-art systems are not robust to counterfactuals. We find substantial failure cases which reveal that current VQA systems are still brittle. Finally, we connect between robustness and generalization, demonstrating the predictive power of RAD for performance on unseen augmentations.

Retrieval Augmented Generation (RAG) complements the knowledge of Large Language Models (LLMs) by leveraging external information to enhance response accuracy for queries. This approach is widely applied in several fields by taking its advantage of injecting the most up-to-date information, and researchers are focusing on understanding and improving this aspect to unlock the full potential of RAG in such high-stakes applications. However, despite the potential of RAG to address these needs, the mechanisms behind the confidence levels of its outputs remain underexplored, although the confidence of information is very critical in some domains, such as finance, healthcare, and medicine. Our study focuses the impact of RAG on confidence within the medical domain under various configurations and models. We evaluate confidence by treating the model's predicted probability as its output and calculating Expected Calibration Error (ECE) and Adaptive Calibration Error (ACE) scores based on the probabilities and accuracy. In addition, we analyze whether the order of retrieved documents within prompts calibrates the confidence. Our findings reveal large variation in confidence and accuracy depending on the model, settings, and the format of input prompts. These results underscore the necessity of optimizing configurations based on the specific model and conditions.

We consider reinforcement learning in an environment modeled by an episodic, finite, stage-dependent Markov decision process of horizon H with S states, and A actions. The performance of an agent is measured by the regret after interacting with the environment for T episodes. We propose an optimistic posterior sampling algorithm for reinforcement learning (OPSRL), a simple variant of posterior sampling that only needs a number of posterior samples logarithmic in H, S, A, and T per state-action pair. For OPSRL we guarantee a high-probability regret bound of order at most mathcal{O}(H^3SAT) ignoring polylog(HSAT) terms. The key novel technical ingredient is a new sharp anti-concentration inequality for linear forms which may be of independent interest. Specifically, we extend the normal approximation-based lower bound for Beta distributions by Alfers and Dinges [1984] to Dirichlet distributions. Our bound matches the lower bound of order Ω(H^3SAT), thereby answering the open problems raised by Agrawal and Jia [2017b] for the episodic setting.

Text-to-SQL systems allow non-SQL experts to interact with relational databases using natural language. However, their tendency to generate executable SQL for ambiguous, out-of-scope, or unanswerable queries introduces a hidden risk, as outputs may be misinterpreted as correct. This risk is especially serious in biomedical contexts, where precision is critical. We therefore present Query Carefully, a pipeline that integrates LLM-based SQL generation with explicit detection and handling of unanswerable inputs. Building on the OncoMX component of ScienceBenchmark, we construct OncoMX-NAQ (No-Answer Questions), a set of 80 no-answer questions spanning 8 categories (non-SQL, out-of-schema/domain, and multiple ambiguity types). Our approach employs llama3.3:70b with schema-aware prompts, explicit No-Answer Rules (NAR), and few-shot examples drawn from both answerable and unanswerable questions. We evaluate SQL exact match, result accuracy, and unanswerable-detection accuracy. On the OncoMX dev split, few-shot prompting with answerable examples increases result accuracy, and adding unanswerable examples does not degrade performance. On OncoMX-NAQ, balanced prompting achieves the highest unanswerable-detection accuracy (0.8), with near-perfect results for structurally defined categories (non-SQL, missing columns, out-of-domain) but persistent challenges for missing-value queries (0.5) and column ambiguity (0.3). A lightweight user interface surfaces interim SQL, execution results, and abstentions, supporting transparent and reliable text-to-SQL in biomedical applications.

Bayesian optimization (BO) has established itself as a leading strategy for efficiently optimizing expensive-to-evaluate functions. Existing BO methods mostly rely on Gaussian process (GP) surrogate models and are not applicable to (doubly-stochastic) Gaussian Cox processes, where the observation process is modulated by a latent intensity function modeled as a GP. In this paper, we propose a novel maximum a posteriori inference of Gaussian Cox processes. It leverages the Laplace approximation and change of kernel technique to transform the problem into a new reproducing kernel Hilbert space, where it becomes more tractable computationally. It enables us to obtain both a functional posterior of the latent intensity function and the covariance of the posterior, thus extending existing works that often focus on specific link functions or estimating the posterior mean. Using the result, we propose a BO framework based on the Gaussian Cox process model and further develop a Nystr\"om approximation for efficient computation. Extensive evaluations on various synthetic and real-world datasets demonstrate significant improvement over state-of-the-art inference solutions for Gaussian Cox processes, as well as effective BO with a wide range of acquisition functions designed through the underlying Gaussian Cox process model.

Post-training quantization (PTQ) of large language models (LLMs) to extremely low bit-widths remains challenging due to the fundamental trade-off between computational efficiency and model expressiveness. While existing ultra-low-bit PTQ methods rely on binary approximations or complex compensation mechanisms, they suffer from either limited representational capacity or computational overhead that undermines their efficiency gains. We introduce PTQ to Trit-Planes (PTQTP), the first ternary-weight PTQ framework that decomposes weight matrices into structured ternary {-1, 0, 1} trit-planes using 2x1.58-bit representation. PTQTP achieves multiplication-free inference, identical to 1-bit quantization, while maintaining superior expressiveness through its novel structured decomposition. Our approach provides: (1) a theoretically grounded progressive approximation algorithm ensuring global weight consistency; (2) model-agnostic deployment across diverse modern LLMs without architectural modifications; and (3) uniform ternary operations that eliminate the need for mixed-precision or compensation schemes. Comprehensive experiments across LLaMA3.x and Qwen3 model families (0.6B-70B parameters) demonstrate that PTQTP significantly outperforms existing low-bit PTQ methods, achieving 82.4% mathematical reasoning retention versus 0% for competing approaches. PTQTP approaches and sometimes surpasses 1.58-bit quantization-aware training performance while requiring only single-hour quantization compared to 10-14 GPU days for training-based methods. These results establish PTQTP as a practical solution for efficient LLM deployment in resource-constrained environments.

Optimization problems with nonlinear cost functions and combinatorial constraints appear in many real-world applications but remain challenging to solve efficiently compared to their linear counterparts. To bridge this gap, we propose SurCo that learns linear text{Sur}rogate costs which can be used in existing text{Co}mbinatorial solvers to output good solutions to the original nonlinear combinatorial optimization problem. The surrogate costs are learned end-to-end with nonlinear loss by differentiating through the linear surrogate solver, combining the flexibility of gradient-based methods with the structure of linear combinatorial optimization. We propose three SurCo variants: SurCo-zero for individual nonlinear problems, SurCo-prior for problem distributions, and SurCo-hybrid to combine both distribution and problem-specific information. We give theoretical intuition motivating SurCo, and evaluate it empirically. Experiments show that SurCo finds better solutions faster than state-of-the-art and domain expert approaches in real-world optimization problems such as embedding table sharding, inverse photonic design, and nonlinear route planning.

Amid mounting concern about the reliability and credibility of machine learning research, we present a principled framework for making robust and generalizable claims: the multiverse analysis. Our framework builds upon the multiverse analysis (Steegen et al., 2016) introduced in response to psychology's own reproducibility crisis. To efficiently explore high-dimensional and often continuous ML search spaces, we model the multiverse with a Gaussian Process surrogate and apply Bayesian experimental design. Our framework is designed to facilitate drawing robust scientific conclusions about model performance, and thus our approach focuses on exploration rather than conventional optimization. In the first of two case studies, we investigate disputed claims about the relative merit of adaptive optimizers. Second, we synthesize conflicting research on the effect of learning rate on the large batch training generalization gap. For the machine learning community, the multiverse analysis is a simple and effective technique for identifying robust claims, for increasing transparency, and a step toward improved reproducibility.

Reinforcement Learning algorithms that learn from human feedback (RLHF) need to be efficient in terms of statistical complexity, computational complexity, and query complexity. In this work, we consider the RLHF setting where the feedback is given in the format of preferences over pairs of trajectories. In the linear MDP model, using randomization in algorithm design, we present an algorithm that is sample efficient (i.e., has near-optimal worst-case regret bounds) and has polynomial running time (i.e., computational complexity is polynomial with respect to relevant parameters). Our algorithm further minimizes the query complexity through a novel randomized active learning procedure. In particular, our algorithm demonstrates a near-optimal tradeoff between the regret bound and the query complexity. To extend the results to more general nonlinear function approximation, we design a model-based randomized algorithm inspired by the idea of Thompson sampling. Our algorithm minimizes Bayesian regret bound and query complexity, again achieving a near-optimal tradeoff between these two quantities. Computation-wise, similar to the prior Thompson sampling algorithms under the regular RL setting, the main computation primitives of our algorithm are Bayesian supervised learning oracles which have been heavily investigated on the empirical side when applying Thompson sampling algorithms to RL benchmark problems.

In medical imaging, vision-language models face a critical duality: pretrained networks offer broad robustness but lack subtle, modality-specific characteristics, while fine-tuned expert models achieve high in-distribution accuracy yet falter under modality shift. Existing model-merging techniques, designed for natural-image benchmarks, are simple and efficient but fail to deliver consistent gains across diverse medical modalities; their static interpolation limits reliability in varied clinical tasks. To address this, we introduce Test-Time Task adaptive merging (T^3), a backpropagation-free framework that computes per-sample interpolation coefficients via the Jensen-Shannon divergence between the two models' output distributions. T^3 dynamically preserves local precision when models agree and defers to generalist robustness under drift. To overcome the inference costs of sample-wise merging, we further propose a batch-wise extension, T^3_B, that computes a merging coefficient across a batch of samples, dramatically reducing computational bottleneck. Recognizing the lack of a standardized medical-merging benchmark, we present a rigorous cross-evaluation protocol spanning in-domain, base-to-novel, and corruptions across four modalities. Empirically, T^3 sets new state-of-the-art in Top-1 accuracy and error reduction, outperforming strong baselines while maintaining efficiency, paving the way for adaptive MVLM deployment in clinical settings. Our code is available at https://github.com/Razaimam45/TCube.

Combining several (sample approximations of) distributions, which we term sub-posteriors, into a single distribution proportional to their product, is a common challenge. Occurring, for instance, in distributed 'big data' problems, or when working under multi-party privacy constraints. Many existing approaches resort to approximating the individual sub-posteriors for practical necessity, then find either an analytical approximation or sample approximation of the resulting (product-pooled) posterior. The quality of the posterior approximation for these approaches is poor when the sub-posteriors fall out-with a narrow range of distributional form, such as being approximately Gaussian. Recently, a Fusion approach has been proposed which finds an exact Monte Carlo approximation of the posterior, circumventing the drawbacks of approximate approaches. Unfortunately, existing Fusion approaches have a number of computational limitations, particularly when unifying a large number of sub-posteriors. In this paper, we generalise the theory underpinning existing Fusion approaches, and embed the resulting methodology within a recursive divide-and-conquer sequential Monte Carlo paradigm. This ultimately leads to a competitive Fusion approach, which is robust to increasing numbers of sub-posteriors.

Traditional Retrieval-Augmented Generation (RAG) benchmarks rely on different heuristic-based metrics for evaluation, but these require human preferences as ground truth for reference. In contrast, arena-based benchmarks, where two models compete each other, require an expensive Large Language Model (LLM) as a judge for a reliable evaluation. We present an easy and efficient technique to get the best of both worlds. The idea is to train a learning to rank model as a "surrogate" judge using RAG-based evaluation heuristics as input, to produce a synthetic arena-based leaderboard. Using this idea, We develop MIRAGE-Bench, a standardized arena-based multilingual RAG benchmark for 18 diverse languages on Wikipedia. The benchmark is constructed using MIRACL, a retrieval dataset, and extended for multilingual generation evaluation. MIRAGE-Bench evaluates RAG extensively coupling both heuristic features and LLM as a judge evaluator. In our work, we benchmark 19 diverse multilingual-focused LLMs, and achieve a high correlation (Kendall Tau (tau) = 0.909) using our surrogate judge learned using heuristic features with pairwise evaluations and between GPT-4o as a teacher on the MIRAGE-Bench leaderboard using the Bradley-Terry framework. We observe proprietary and large open-source LLMs currently dominate in multilingual RAG. MIRAGE-Bench is available at: https://github.com/vectara/mirage-bench.

Subset selection-based methods are widely used to explain deep vision models: they attribute predictions by highlighting the most influential image regions and support object-level explanations. While these methods perform well in in-distribution (ID) settings, their behavior under out-of-distribution (OOD) conditions remains poorly understood. Through extensive experiments across multiple ID-OOD sets, we find that reliability of the existing subset based methods degrades markedly, yielding redundant, unstable, and uncertainty-sensitive explanations. To address these shortcomings, we introduce a framework that combines submodular subset selection with layer-wise, gradient-based uncertainty estimation to improve robustness and fidelity without requiring additional training or auxiliary models. Our approach estimates uncertainty via adaptive weight perturbations and uses these estimates to guide submodular optimization, ensuring diverse and informative subset selection. Empirical evaluations show that, beyond mitigating the weaknesses of existing methods under OOD scenarios, our framework also yields improvements in ID settings. These findings highlight limitations of current subset-based approaches and demonstrate how uncertainty-driven optimization can enhance attribution and object-level interpretability, paving the way for more transparent and trustworthy AI in real-world vision applications.

A desired closure property in Bayesian probability is that an updated posterior distribution be in the same class of distributions --- say Gaussians --- as the prior distribution. When the updating takes place via a statistical model, one calls the class of prior distributions the `conjugate priors' of the model. This paper gives (1) an abstract formulation of this notion of conjugate prior, using channels, in a graphical language, (2) a simple abstract proof that such conjugate priors yield Bayesian inversions, and (3) a logical description of conjugate priors that highlights the required closure of the priors under updating. The theory is illustrated with several standard examples, also covering multiple updating.

LLM-as-judge evaluation has become the de facto standard for scaling model assessment, but the practice is statistically unsound: uncalibrated scores can invert preferences, naive confidence intervals on uncalibrated scores achieve near-0% coverage, and importance-weighted estimators collapse under limited overlap despite high effective sample size (ESS). We introduce Causal Judge Evaluation (CJE), a framework that fixes all three failures. On n=4,961 Chatbot Arena prompts (after filtering from 5k), CJE achieves 99% pairwise ranking accuracy at full sample size (94% averaged across configurations), matching oracle quality, at 14x lower cost (for ranking 5 policies) by calibrating a 16x cheaper judge on just 5% oracle labels (~250 labels). CJE combines three components: (i) AutoCal-R, reward calibration via mean-preserving isotonic regression; (ii) SIMCal-W, weight stabilization via stacking of S-monotone candidates; and (iii) Oracle-Uncertainty Aware (OUA) inference that propagates calibration uncertainty into confidence intervals. We formalize the Coverage-Limited Efficiency (CLE) diagnostic, which explains why IPS-style estimators fail even when ESS exceeds 90%: the logger rarely visits regions where target policies concentrate. Key findings: SNIPS inverts rankings even with reward calibration (38% pairwise, negative Kendall's tau) due to weight instability; calibrated IPS remains near-random (47%) despite weight stabilization, consistent with CLE; OUA improves coverage from near-0% to ~86% (Direct) and ~96% (stacked-DR), where naive intervals severely under-cover.

Expensive multi-objective optimization problems (EMOPs) are common in real-world scenarios where evaluating objective functions is costly and involves extensive computations or physical experiments. Current Pareto set learning methods for such problems often rely on surrogate models like Gaussian processes to approximate the objective functions. These surrogate models can become fragmented, resulting in numerous small uncertain regions between explored solutions. When using acquisition functions such as the Lower Confidence Bound (LCB), these uncertain regions can turn into pseudo-local optima, complicating the search for globally optimal solutions. To address these challenges, we propose a novel approach called SVH-PSL, which integrates Stein Variational Gradient Descent (SVGD) with Hypernetworks for efficient Pareto set learning. Our method addresses the issues of fragmented surrogate models and pseudo-local optima by collectively moving particles in a manner that smooths out the solution space. The particles interact with each other through a kernel function, which helps maintain diversity and encourages the exploration of underexplored regions. This kernel-based interaction prevents particles from clustering around pseudo-local optima and promotes convergence towards globally optimal solutions. Our approach aims to establish robust relationships between trade-off reference vectors and their corresponding true Pareto solutions, overcoming the limitations of existing methods. Through extensive experiments across both synthetic and real-world MOO benchmarks, we demonstrate that SVH-PSL significantly improves the quality of the learned Pareto set, offering a promising solution for expensive multi-objective optimization problems.

Large language models often produce plausible but incorrect outputs. Existing heuristics such as HallBayes lack formal guarantees. We develop the first comprehensive theory of information-lift certificates under selective classification. Our contributions are: (i) a PAC-Bayes sub-gamma analysis extending beyond standard Bernstein bounds; (ii) explicit skeleton sensitivity theorems quantifying robustness to misspecification; (iii) failure-mode guarantees under assumption violations; and (iv) a principled variational method for skeleton construction. Across six datasets and multiple model families, we validate assumptions empirically, reduce abstention by 12--15\% at the same risk, and maintain runtime overhead below 20\% (further reduced via batching).

Large reasoning models (LRMs) have shown significant progress in test-time scaling through chain-of-thought prompting. Current approaches like search-o1 integrate retrieval augmented generation (RAG) into multi-step reasoning processes but rely on a single, linear reasoning chain while incorporating unstructured textual information in a flat, context-agnostic manner. As a result, these approaches can lead to error accumulation throughout the reasoning chain, which significantly limits its effectiveness in medical question-answering (QA) tasks where both accuracy and traceability are critical requirements. To address these challenges, we propose MIRAGE (Multi-chain Inference with Retrieval-Augmented Graph Exploration), a novel test-time scalable reasoning framework that performs dynamic multi-chain inference over structured medical knowledge graphs. Specifically, MIRAGE 1) decomposes complex queries into entity-grounded sub-questions, 2) executes parallel inference chains, 3) retrieves evidence adaptively via neighbor expansion and multi-hop traversal, and 4) integrates answers using cross-chain verification to resolve contradictions. Experiments on three medical QA benchmarks (GenMedGPT-5k, CMCQA, and ExplainCPE) show that MIRAGE consistently outperforms GPT-4o, Tree-of-Thought variants, and other retrieval-augmented baselines in both automatic and human evaluations. Additionally, MIRAGE improves interpretability by generating explicit reasoning chains that trace each factual claim to concrete chains within the knowledge graph, making it well-suited for complex medical reasoning scenarios. The code will be available for further research.

Run-time steering strategies like Medprompt are valuable for guiding large language models (LLMs) to top performance on challenging tasks. Medprompt demonstrates that a general LLM can be focused to deliver state-of-the-art performance on specialized domains like medicine by using a prompt to elicit a run-time strategy involving chain of thought reasoning and ensembling. OpenAI's o1-preview model represents a new paradigm, where a model is designed to do run-time reasoning before generating final responses. We seek to understand the behavior of o1-preview on a diverse set of medical challenge problem benchmarks. Following on the Medprompt study with GPT-4, we systematically evaluate the o1-preview model across various medical benchmarks. Notably, even without prompting techniques, o1-preview largely outperforms the GPT-4 series with Medprompt. We further systematically study the efficacy of classic prompt engineering strategies, as represented by Medprompt, within the new paradigm of reasoning models. We found that few-shot prompting hinders o1's performance, suggesting that in-context learning may no longer be an effective steering approach for reasoning-native models. While ensembling remains viable, it is resource-intensive and requires careful cost-performance optimization. Our cost and accuracy analysis across run-time strategies reveals a Pareto frontier, with GPT-4o representing a more affordable option and o1-preview achieving state-of-the-art performance at higher cost. Although o1-preview offers top performance, GPT-4o with steering strategies like Medprompt retains value in specific contexts. Moreover, we note that the o1-preview model has reached near-saturation on many existing medical benchmarks, underscoring the need for new, challenging benchmarks. We close with reflections on general directions for inference-time computation with LLMs.

We introduce HunyuanProver, an language model finetuned from the Hunyuan 7B for interactive automatic theorem proving with LEAN4. To alleviate the data sparsity issue, we design a scalable framework to iterative synthesize data with low cost. Besides, guided tree search algorithms are designed to enable effective ``system 2 thinking`` of the prover. HunyuanProver achieves state-of-the-art (SOTA) performances on major benchmarks. Specifically, it achieves a pass of 68.4% on the miniF2F-test compared to 65.9%, the current SOTA results. It proves 4 IMO statements (imo_1960_p2, imo_1962_p2}, imo_1964_p2 and imo_1983_p6) in miniF2F-test. To benefit the community, we will open-source a dataset of 30k synthesized instances, where each instance contains the original question in natural language, the converted statement by autoformalization, and the proof by HunyuanProver.

Solving a linear system Ax=b is a fundamental scientific computing primitive for which numerous solvers and preconditioners have been developed. These come with parameters whose optimal values depend on the system being solved and are often impossible or too expensive to identify; thus in practice sub-optimal heuristics are used. We consider the common setting in which many related linear systems need to be solved, e.g. during a single numerical simulation. In this scenario, can we sequentially choose parameters that attain a near-optimal overall number of iterations, without extra matrix computations? We answer in the affirmative for Successive Over-Relaxation (SOR), a standard solver whose parameter omega has a strong impact on its runtime. For this method, we prove that a bandit online learning algorithm--using only the number of iterations as feedback--can select parameters for a sequence of instances such that the overall cost approaches that of the best fixed omega as the sequence length increases. Furthermore, when given additional structural information, we show that a contextual bandit method asymptotically achieves the performance of the instance-optimal policy, which selects the best omega for each instance. Our work provides the first learning-theoretic treatment of high-precision linear system solvers and the first end-to-end guarantees for data-driven scientific computing, demonstrating theoretically the potential to speed up numerical methods using well-understood learning algorithms.

Contrastively trained encoders have recently been proven to invert the data-generating process: they encode each input, e.g., an image, into the true latent vector that generated the image (Zimmermann et al., 2021). However, real-world observations often have inherent ambiguities. For instance, images may be blurred or only show a 2D view of a 3D object, so multiple latents could have generated them. This makes the true posterior for the latent vector probabilistic with heteroscedastic uncertainty. In this setup, we extend the common InfoNCE objective and encoders to predict latent distributions instead of points. We prove that these distributions recover the correct posteriors of the data-generating process, including its level of aleatoric uncertainty, up to a rotation of the latent space. In addition to providing calibrated uncertainty estimates, these posteriors allow the computation of credible intervals in image retrieval. They comprise images with the same latent as a given query, subject to its uncertainty. Code is available at https://github.com/mkirchhof/Probabilistic_Contrastive_Learning

Retrieval-augmented models have proven to be effective in natural language processing tasks, yet there remains a lack of research on their optimization using variational inference. We introduce the Variational Open-Domain (VOD) framework for end-to-end training and evaluation of retrieval-augmented models, focusing on open-domain question answering and language modelling. The VOD objective, a self-normalized estimate of the R\'enyi variational bound, approximates the task marginal likelihood and is evaluated under samples drawn from an auxiliary sampling distribution (cached retriever and/or approximate posterior). It remains tractable, even for retriever distributions defined on large corpora. We demonstrate VOD's versatility by training reader-retriever BERT-sized models on multiple-choice medical exam questions. On the MedMCQA dataset, we outperform the domain-tuned Med-PaLM by +5.3% despite using 2.500times fewer parameters. Our retrieval-augmented BioLinkBERT model scored 62.9% on the MedMCQA and 55.0% on the MedQA-USMLE. Last, we show the effectiveness of our learned retriever component in the context of medical semantic search.