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Optimization · Optimization and Learning under Uncertainty

Maxime Bouscary, Jiawei Zhang, Saurabh Amin

Contextual Stochastic Bilevel Optimization (CSBO) extends standard stochastic bilevel optimization (SBO) by incorporating context-dependent lower-level problems. CSBO problems are generally intractable since existing methods require solving a distinct lower-level problem for each sampled context, resulting in prohibitive sample and computational complexity, in addition to relying on impractical conditional sampling oracles. We propose a reduction framework that approximates the lower-level solutions using expressive basis functions, thereby decoupling the lower-level dependence on context and transforming CSBO into a standard SBO problem solvable using only joint samples from the context and noise distribution. First, we show that this reduction preserves hypergradient accuracy and yields an $\epsilon$-stationary solution to CSBO. Then, we relate the sample complexity of the reduced problem to simple metrics of the basis. This establishes sufficient criteria for a basis to yield $\epsilon$-stationary solutions with a near-optimal complexity of $\widetilde{\mathcal{O}}(\epsilon^{-3})$, matching the best-known rate for standard SBO up to logarithmic factors. Moreover, we show that Chebyshev polynomials provide a concrete and efficient choice of basis that satisfies these criteria for a broad class of problems. Empirical results on inverse and hyperparameter optimization demonstrate that our approach outperforms CSBO baselines in convergence, sample efficiency, and memory usage.

Theory · Interpretability and Visualization

Lucas Prieto, Edward Stevinson, Melih Barsbey, Tolga Birdal, Pedro Mediano

A central idea in mechanistic interpretability is that neural networks represent more features than they have dimensions, arranging them in superposition to form an over-complete basis. This framing has been influential, motivating dictionary learning approaches such as sparse autoencoders. However, superposition has mostly been studied in idealized settings where features are sparse and uncorrelated. In these settings, superposition is typically understood as introducing interference that must be minimized geometrically and filtered out by non-linearities such as ReLUs, yielding local structures like regular polytopes. We show that this account is incomplete for realistic data by introducing Bag-of-Words Superposition (BOWS), a controlled setting to encode binary bag-of-words representations of internet text in superposition. Using BOWS, we find that when features are correlated, interference can be constructive rather than just noise to be filtered out. This is achieved by arranging features according to their co-activation patterns, making interference between active features constructive, while still using ReLUs to avoid false positives. We show that this kind of arrangement is more prevalent in models trained with weight decay and naturally gives rise to semantic clusters and cyclical structures which have been observed in real language models yet were not explained by the standard picture of superposition. Code for this paper can be found at: https://github.com/LucasPrietoAl/correlations-feature-geometry.

Optimization · Global Optimization

Yilin Xie, Shiqiang Zhang, Jixiang Qing, Ruth Misener, Calvin Tsay

Graph-structured data are central to many scientific and industrial applications where the goal is to optimize expensive black-box objectives defined over graph structures or node configurations---as seen in molecular design, supply chains, and sensor placement. Bayesian optimization offers a principled approach for such settings, but existing methods largely focus on functions defined over nodes of a fixed graph. Moreover, graph optimization is often approached heuristically, and it remains unclear how to systematically incorporate structural constraints into BO. To address these gaps, we build on shortest-path graph kernels to develop a principled framework for acquisition optimization over unseen graph structures and associated node attributes. Through a novel formulation based on mixed-integer programming, we enable global exploration of the combinatorial domain over graph structures and explicit embedding of problem-specific constraints. We demonstrate that our method, BoGrape, is competitive both on general synthetic benchmarks and representative molecular design case studies with application-specific constraints.

Deep Learning · Robustness

Melih Barsbey, Antônio Ribeiro, Umut Simsekli, Tolga Birdal

As demands for resource efficiency and safety in modern neural networks intensify, substantial research effort has gone into model compression and adversarial robustness. Yet despite progress on each in isolation, a systematic understanding of how compressibility shapes robustness remains elusive. In this paper, we develop a principled framework to analyze how different forms of structured compressibility - such as neuron-level and spectral compressibility - affect adversarial robustness. We show that structured compressibility can induce a small number of highly sensitive directions in the representation space, which adversaries can exploit to construct effective perturbations. Our analysis yields a robustness bound that reveals how neuron and spectral compressibility impact $\ell_\infty$ and $\ell_2$ robustness via their effects on the learned representations. Crucially, the vulnerabilities we identify arise irrespective of how compressibility is achieved - whether via regularization, architectural bias, or learning dynamics. Through empirical evaluations across synthetic and realistic tasks, we confirm our theoretical predictions, and further demonstrate that these vulnerabilities persist under adversarial training and transfer learning, and contribute to the emergence of universal adversarial examples. Our findings show a fundamental tension between structured compressibility and robustness and highlight new pathways for designing models that are efficient and safe.

Theory · Probabilistic Methods

Futoshi Futami, Atsushi Nitanda

Calibration is a critical requirement for reliable probabilistic prediction, especially in high-risk applications. However, the theoretical understanding of which learning algorithms can simultaneously achieve high accuracy and good calibration remains limited, and many existing studies provide empirical validation or a theoretical guarantee in restrictive settings. To address this issue, in this work, we focus on the smooth calibration error (CE) and provide a uniform convergence bound, showing that the smooth CE is bounded by the sum of the smooth CE over the training dataset and a generalization gap. We further prove that the functional gradient of the loss function can effectively control the training smooth CE. Based on this framework, we analyze three representative algorithms: gradient boosting trees, kernel boosting, and two-layer neural networks. For each, we derive conditions under which both classification and calibration performances are simultaneously guaranteed. Our results offer new theoretical insights and practical guidance for designing reliable probabilistic models with provable calibration guarantees.

Elron Bandel, Asaf Yehudai, Michal Shmueli-Scheuer

Recent progress in LLMs has pushed the field from domain-specific systems toward increasingly general-purpose models. A similar shift is now emerging for AI agents: domain agents share reusable components and already operate across multiple domains with minimal adaptation. This capacity to integrate into new environments and tackle entirely new classes of tasks gives general agents the potential for effectively unbounded real-world value. However, current evaluation frameworks cannot measure this core capability. We organize prior evaluation efforts into a five-level taxonomy and highlight the currently missing fifth level: a unified evaluation of general agents. Unlike existing work—which typically assesses a single agent across many environments—this missing level must support comparison across agents with different architectures and determine how well they operate in unfamiliar settings. We outline the challenges that prevent such evaluation today and analyze why common benchmarks and protocols fall short. We then propose requirements for a protocol-agnostic evaluation framework capable of reliably measuring agent performance and adaptability across diverse environments.

General Machine Learning · Representation Learning

Mohammed Tuhin Rana, Mishfad Shaikh Veedu, James Melbourne, Murti Salapaka

Learning causal effects from data is a fundamental and well-studied problem across science, especially when the cause-effect relationship is static in nature. However, causal effect is less explored when there are dynamical dependencies, i.e., when dependencies exist between entities across time. In general, it is not possible to reconstruct the causal graph from data alone. The conventional static causal structure recovery algorithms employ tests such as the Fischer-z test and the chi-square test to assess the conditional independence (CI) of data which forms the basis for recovering Markov Equivalent Graphs (MEGs) wherein causal structure can be recovered partially. For data that are dynamically related, multivariate least square estimation, based on Wiener Filters (WFs) relying on second order statistics for estimating a data stream from other streams, provides a means of recovering influence structures of the directed network underlying the data. Here, WF based projections can be determined in time-domain or in frequency-domain; the question this article sets out to answer is which is better? Here, we obtain concentration bounds on the accuracy of the WF estimation in both time and frequency-based approaches. Exploiting the computation speed of Fast Fourier Transform (FFT), we establish that the frequency domain provides distinct advantages. Moreover, frequency domain projections involve complex numbers; we establish that the phase properties of the resulting estimates can be effectively leveraged for better recovery of the MEG in a large class of networks; the time-domain has no analogue of phase. Thus we report the "Wiener-Phase" algorithm provides the best accuracy as well as computational advantages. We validate the theoretical analysis with numerical results. Performance comparison with state of the art algorithms are also provided. Further, the proposed algorithms are validated on a real field dataset known as the "river-runoff" dataset collected from the online repository of CauseMe, and on measurement data from transistor based circuits.

Deep Learning · Robustness

Alexander Panfilov, Paul Kassianik, Maksym Andriushchenko, Jonas Geiping

As large language models grow in capability and agency, identifying vulnerabilities through red-teaming becomes vital for safe deployment. However, traditional prompt-engineering approaches may prove ineffective once red-teaming turns into a \emph{weak-to-strong} problem, where target models surpass red-teamers in capabilities. To study this shift, we frame red-teaming through the lens of the \emph{capability gap} between attacker and target. We evaluate more than 600 attacker-target pairs using LLM-based jailbreak attacks that mimic human red-teamers across diverse families, sizes, and capability levels. Three strong trends emerge: (i) more capable models are better attackers, (ii) attack success drops sharply once the target’s capability exceeds the attacker's, and (iii) attack success rates correlate with high performance on social science splits of the MMLU-Pro benchmark. From these observations, we derive a \emph{jailbreaking scaling curve} that predicts attack success for a fixed target based on attacker-target capability gap. These findings suggest that fixed-capability attackers (e.g., humans) may become ineffective against future models, increasingly capable open-source models amplify risks for existing systems, and model providers must accurately measure and control models' persuasive and manipulative abilities to limit their effectiveness as attackers.

Applications · Language, Speech and Dialog

Yuling Gu, Oyvind Tafjord, Hyunwoo Kim, Jared Moore, Ronan Le Bras, Peter Clark, Yejin Choi

Large language models (LLMs) are increasingly tested for a "Theory of Mind" (ToM) — the ability to attribute mental states to oneself and others. Yet most evaluations stop at explicit belief attribution in classical toy stories or stylized tasks, leaving open the questions of whether LLMs can implicitly apply such knowledge to predict human behavior, or to judge an observed behavior, in diverse scenarios. We introduce SimpleToM, a benchmark that advances ToM evaluation along two novel axes. First, it probes multiple levels of ToM reasoning, from mental state inference (explicit ToM) to behavior prediction and judgment (applied ToM). Second, it situates these tasks in diverse, everyday scenarios — such as supermarkets, hospitals, schools, and offices — where information asymmetries naturally arise (e.g., hidden defects in grocery store items, incomplete information in provider–patient interactions, or restricted access to locked devices). SimpleToM contains concise stories (e.g., "The can of Pringles has moldy chips in it. Mary picks up the can in the supermarket and walks to the cashier."), each with three questions that test different degrees of ToM reasoning, asking models to predict: (a) mental states ("Is Mary aware of the mold?"), (b) behaviors ("Will Mary pay for the chips or report the mold?"), and (c) judgments ("Mary paid for the chips. Was that reasonable?"). Experiments reveal a striking gap: state-of-the-art models often reliably infer mental state (a), but fail at applying knowledge about the mental state for secondary predictions, with performance dropping sharply for behavior prediction (b) and further for behavior judgment (c). This exposes a critical fragility in LLMs’ social reasoning in terms of what they know (explicit ToM) versus how well they can implicitly apply that knowledge for predictions (applied ToM). By uniting assessment of different levels of ToM reasoning with diverse, everyday scenarios, SimpleToM opens new opportunities for rigorously evaluating and diagnosing ToM abilities in LLMs, and reveals surprising, new insights about current model capabilities, guiding efforts toward future generations of models capable of robust social understanding.

Deep Learning · Graph Neural Networks

Stefano Fiorini, Hakan Emre Aktas, Iulia Duta, Pietro Morerio, Alessio Del Bue, Pietro Lio, Stefano Coniglio

Sheaf Neural Networks (SNNs) are a powerful algebraic-topology generalization of Graph Neural Networks (GNNs), and have been shown to significantly improve our ability to model complex relational data. While the GNN literature proved that incorporating directionality can substantially boost performance in many real-world applications, no SNNs approaches are known with such a capability. To address this limitation, we introduce the Directed Cellular Sheaf, a generalized cellular sheaf designed to explicitly account for edge orientations. Building on it, we define a corresponding sheaf Laplacian, the Directed Sheaf Laplacian $L^{\widetilde{\mathcal{F}}}$, which exploits the sheaf's structure to capture both the graph’s topology and its directions. $L^{\widetilde{\mathcal{F}}}$ serves as the backbone of the Directed Sheaf Neural Network (DSNN), the first SNN model to embed a directional bias into its architecture. Extensive experiments on twelve real-world benchmarks show that DSNN consistently outperforms many baseline methods. The source code can be found at https://github.com/hakanaktas0/DSNN.

Applications · Language, Speech and Dialog

Daniel Kaiser, Arnoldo Frigessi, Ali Ramezani-Kebrya, Benjamin Ricaud

Current benchmarks for long-context reasoning in Large Language Models (LLMs) often blur critical factors like intrinsic task complexity, distractor interference, and task length. To enable more precise failure analysis, we introduce CogniLoad, a novel synthetic benchmark grounded in Cognitive Load Theory (CLT). CogniLoad generates natural-language logic puzzles with independently tunable parameters that reflect CLT's core dimensions: intrinsic difficulty ($d$) controls intrinsic load; distractor-to-signal ratio ($\rho$) regulates extraneous load; and task length ($N$) serves as an operational proxy for conditions demanding germane load. Evaluating 22 SotA reasoning LLMs, CogniLoad reveals distinct performance sensitivities, identifying task length as a dominant constraint and uncovering varied tolerances to intrinsic complexity and U-shaped responses to distractor ratios. By offering systematic, factorial control over these cognitive load dimensions, CogniLoad provides a reproducible, scalable, and diagnostically rich tool for dissecting LLM reasoning limitations and guiding future model development.

Reinforcement Learning · Online

Naoki Shitanda, Motoki Omura, Tatsuya Harada, Takayuki Osa

Scaling reinforcement learning to tens of thousands of parallel environments requires overcoming the limited exploration capacity of a single policy. Ensemble-based policy gradient methods, which employ multiple policies to collect diverse samples, have recently been proposed to promote exploration. However, merely broadening the exploration space does not always enhance learning capability, since excessive exploration can reduce exploration quality or compromise training stability. In this work, we theoretically analyze the impact of inter-policy diversity on learning efficiency in policy ensembles, and propose Coupled Policy Optimization which regulates diversity through KL constraints between policies. The proposed method enables effective exploration and outperforms strong baselines such as SAPG, PBT, and PPO across multiple tasks, including challenging dexterous manipulation, in terms of both sample efficiency and final performance. Furthermore, analysis of policy diversity and effective sample size during training reveals that follower policies naturally distribute around the leader, demonstrating the emergence of structured and efficient exploratory behavior. Our results indicate that diverse exploration under appropriate regulation is key to achieving stable and sample-efficient learning in ensemble policy gradient methods. Project page at https://naoki04.github.io/paper-cpo/ .

Deep Learning · Graph Neural Networks

Emanuele Mule, Stefano Fiorini, Antonio Purificato, Federico Siciliano, Stefano Coniglio, Fabrizio Silvestri

Hypergraphs provide a natural way to represent higher-order interactions among multiple entities. While undirected hypergraphs have been extensively studied, the case of directed hypergraphs, which can model oriented group interactions, remains largely under-explored despite its relevance for many applications. Recent approaches in this direction often exhibit an implicit bias toward homophily, which limits their effectiveness in heterophilic settings. Rooted in the algebraic topology notion of Cellular Sheaves, Sheaf Neural Networks (SNNs) were introduced as an effective solution to circumvent such a drawback. While a generalization to hypergraphs is known, it is only suitable for undirected hypergraphs, failing to tackle the directed case. In this work, we introduce Directional Sheaf Hypergraph Networks (DSHN), a framework integrating sheaf theory with a principled treatment of asymmetric relations within a hypergraph. From it, we construct the Directed Sheaf Hypergraph Laplacian, a complex-valued operator by which we unify and generalize many existing Laplacian matrices proposed in the graph-and hypergraph-learning literature. Across 7 real-world datasets and against 13 baselines, DSHN achieves relative accuracy gains from 2% up to 20%, showing how a principled treatment of directionality in hypergraphs, combined with the expressive power of sheaves, can substantially improve performance.

Reinforcement Learning · Batch/Offline

Jiahui Zhu, Yuanjie Shi, Xiyue Peng, Xin Liu, Yan Yan, Honghao Wei

Direct Preference Optimization (DPO) has emerged as a powerful framework for aligning large language models (LLMs) with human preferences via pairwise comparisons. However, its performance is highly sensitive to the quality of training samples: when the reference policy is poorly aligned with human preferences, ambiguous pairs can dominate the gradient signal and degrade generalization. To address this, we propose RAPPO($\textbf{R}$eliable $\textbf{A}$lignment for $\textbf{P}$reference $\textbf{P}$olicy $\textbf{O}$ptimization), a simple sample-aware modification of the DPO loss that mitigates reference-policy misalignment by filtering out the hardest, most ambiguous samples. We theoretically show that RAPPO yields improved generalization guarantees. RAPPO is lightweight and requires only a few lines of code to be integrated into any existing DPO-type algorithm. Surprisingly, With this simple modification, our simulations across a broad suite of alignment tasks and benchmarks show consistent gains over DPO and recent state-of-the-art baselines. On the PKU-SafeRLHF benchmark, RAPPO attains helpfulness $0.693$ ($+34.8\%$ over DPO) and harmlessness $0.357$ ($-21.0\%$ vs DPO).

Computer Vision · Vision Models & Multimodal

zhipeng cai, Ching-Feng Yeh, Hu Xu, Zhuang Liu, Gregory P. Meyer, Xinjie Lei, Changsheng Zhao, Shang-Wen Li, Vikas Chandra, Yangyang Shi

Vision language models (VLMs) can flexibly address various vision tasks through text interactions. Although successful in semantic understanding, state-of-the-art VLMs including GPT-5 still struggle in understanding 3D from 2D inputs. On the other hand, expert pure vision models achieve super-human accuracy in metric depth estimation, a key 3D understanding task. However, they require task-specific architectures and losses. Such difference motivates us to ask: Can VLMs reach expert-level accuracy without architecture or loss change? We take per-pixel metric depth estimation as the representative task and show that the answer is yes! Surprisingly, comprehensive analysis shows that text-based supervised-finetuning with sparse labels is sufficient for VLMs to unlock strong 3D understanding, no dense prediction head or complex regression/regularization loss is needed. The bottleneck lies in pixel reference and cross-dataset camera ambiguity, which we address through visual prompting and intrinsic-conditioned augmentation. With much smaller models, our method DepthLM surpasses the accuracy of most advanced VLMs by over 2x, making VLMs for the first time comparable with pure vision models. The simplicity of DepthLM also enables a single VLM to cover various 3D tasks beyond metric depth. Code and model are available at https://github.com/facebookresearch/DepthLM_Official.

Applications · Robotics

Emre Adabag, Marcus Greiff, John Subosits, Thomas Lew

Differentiable model predictive control (MPC) offers a powerful framework for combining learning and control. However, its adoption has been limited by the inherently sequential nature of traditional optimization algorithms, which are challenging to parallelize on modern computing hardware like GPUs. In this work, we tackle this bottleneck by introducing a GPU-accelerated differentiable optimization tool for MPC. This solver leverages sequential quadratic programming and a custom preconditioned conjugate gradient (PCG) routine with tridiagonal preconditioning to exploit the problem's structure and enable efficient parallelization. We demonstrate substantial speedups over CPU- and GPU-based baselines, significantly improving upon state-of-the-art training times on benchmark reinforcement learning and imitation learning tasks. Finally, we showcase the method on the challenging task of reinforcement learning for driving at the limits of handling, where it enables robust drifting of a Toyota Supra through water puddles.

Computer Vision · Vision Models & Multimodal

Ziheng Zhang, Xinyue Ma, Arpita Chowdhury, Elizabeth Campolongo, Matthew Thompson, Net Zhang, Samuel Stevens, Hilmar Lapp, Tanya Berger-Wolf, Yu Su 等

This work investigates descriptive captions as an additional source of supervision for biological multimodal foundation models. Images and captions can be viewed as complementary samples from the latent morphospace of a species, each capturing certain biological traits. Incorporating captions during training encourages alignment with this shared latent structure, emphasizing potentially diagnostic characters while suppressing spurious correlations. The main challenge, however, lies in obtaining faithful, instance-specific captions at scale. This requirement has limited the utilization of natural language supervision in organismal biology compared with many other scientific domains. We complement this gap by generating synthetic captions with multimodal large language models (MLLMs), guided by Wikipedia-derived visual information and taxon-tailored format examples. These domain-specific contexts help reduce hallucination and yield accurate, instance-based descriptive captions. Using these captions, we train BioCAP (i.e., BioCLIP with Captions), a biological foundation model that captures rich semantics and achieves strong performance in species classification and text-image retrieval. These results demonstrate the value of descriptive captions beyond labels in bridging biological images with multimodal foundation models

Computer Vision · Vision Models & Multimodal

Vardaan Pahuja, Samuel Stevens, Alyson East, Sydne Record, Yu Su

Morphological traits are physical characteristics of biological organisms that provide vital clues on how organisms interact with their environment. Yet extracting these traits remains a slow, expert-driven process, limiting their use in large-scale ecological studies. A major bottleneck is the absence of high-quality datasets linking biological images to trait-level annotations. In this work, we demonstrate that sparse autoencoders trained on foundation-model features yield monosemantic, spatially grounded neurons that consistently activate on meaningful morphological parts. Leveraging this property, we introduce a trait annotation pipeline that localizes salient regions and uses vision-language prompting to generate interpretable trait descriptions. Using this approach, we construct Bioscan-Traits, a dataset of 80K trait annotations spanning 19K insect images from BIOSCAN-5M. Human evaluation confirms the biological plausibility of the generated morphological descriptions. We assess design sensitivity through a comprehensive ablation study, systematically varying key design choices and measuring their impact on the quality of the resulting trait descriptions. By annotating traits with a modular pipeline rather than prohibitively expensive manual efforts, we offer a scalable way to inject biologically meaningful supervision into foundation models, enable large-scale morphological analyses, and bridge the gap between ecological relevance and machine-learning practicality.

Computer Vision · Vision Models & Multimodal

Nicolas Carion, Laura Gustafson, Yuan-Ting Hu, Shoubhik Debnath, Ronghang Hu, Didac Suris Coll-Vinent, Chaitanya Ryali, Kalyan Vasudev Alwala, Haitham Khedr, Andrew Huang 等

We present Segment Anything Model (SAM) 3, a unified model that detects, segments, and tracks objects in images and videos based on concept prompts, which we define as either short noun phrases (e.g., “yellow school bus”), image exemplars, or a combination of both. Promptable Concept Segmentation (PCS) takes such prompts and returns segmentation masks and unique identities for all matching object instances. To advance PCS, we build a scalable data engine that produces a high-quality dataset with 4M unique concept labels, including hard negatives, across images and videos. Our model consists of an image-level detector and a memory-based video tracker that share a single backbone. Recognition and localization are decoupled with a presence head, which boosts detection accuracy. SAM 3 doubles the accuracy of existing systems in both image and video PCS, and improves previous SAM capabilities on visual segmentation tasks. We open source SAM 3 along with our new Segment Anything with Concepts (SA-Co) benchmark for promptable concept segmentation.

Social Aspects · Fairness, Equity, Justice and Safety

Hyejun Jeong, Shiqing Ma, Amir Houmansadr

Large Language Models (LLMs) reproduce social biases, yet prevailing evaluations score models in isolation, obscuring how biases persist across families and releases. We introduce Bias Similarity Measurement (BSM), which treats fairness as a relational property between models, unifying scalar, distributional, behavioral, and representational signals into a single similarity space. Evaluating 30 LLMs on 1M+ prompts, we find that instruction tuning primarily enforces abstention rather than altering internal representations; small models gain little accuracy and can become less fair under forced choice; and in our evaluation setting, open-weight models can match or exceed proprietary systems. Family signatures diverge: Gemma favors refusal, LLaMA 3.1 approaches neutrality with fewer refusals, and converges toward abstention-heavy behavior overall. Counterintuitively, Gemma 3 Instruct matches GPT-4--level fairness at far lower cost, whereas Gemini’s heavy abstention suppresses utility. Beyond these findings, BSM offers an auditing workflow for procurement, regression testing, and lineage screening, and extends naturally to code and multilingual settings. Our results reframe fairness not as isolated scores but as comparative bias similarity, enabling systematic auditing of LLM ecosystems. Code is available at https://github.com/HyejunJeong/bias_llm.