#01Nov 5, 2026
cs.LG
Adversarial Training with Large Step Sizes: Implicit Bias, Optimization, and Sharpness
Yi Feng, Andrea Paudice
Adversarial Training (AT) is an important method for improving model robustness. We study the dynamics of deterministic Gradient Descent (GD) in AT. Most existing works in this direction focus on the small or vanishing step sizes regime, where GD resembles a continuous-time flow. However, such step sizes can make training inefficient and are rarely used in practice. In this paper, we study the AT dynamics of GD with large constant step sizes. We first study GD in adversarial linear logistic regression, focusing on two aspects: where the model parameters converge (implicit bias) and how quickly the losses decrease (optimization). We then turn to neural networks training and study how the sharpness of losses evolve during AT. Our results advance the understanding of the behaviors of GD with large step sizes in AT and highlight three key differences from its behavior in Standard Training (ST): (i) the implicit bias gap between AT and ST, previously established only for small step sizes, persists for arbitrarily large constant step sizes, (ii) different from ST, there is no uniform rate of convergence for the optimization error in AT, and (iii) sharpness can exhibit two-stage dynamics that differ from the Edge-of-Stability behavior observed in ST.
#02Nov 5, 2026
cs.LG
On the limitations of molecular representations
Acer Blake, Fergus Imrie, Charlotte M. Deane
Molecular representations such as fingerprints and learned embeddings play a central role in cheminformatics and small-molecule machine learning. They serve as the primary input for a diverse array of tasks, including clustering, dataset splitting, and virtual screening, yet their evaluation is often limited to downstream model performance on narrow benchmark tasks. We carried out a systematic investigation of the quality of molecular representations, finding that none of the state-of-the-art molecular embedding models capture graph structure, 3D shape, or ADMET endpoint similarity better than fingerprints or physicochemical descriptors. However, classical fingerprints also revealed their own material limitations. For example, we show that depending on the representation, between 225M and $\sim$4B molecules have non-unique representations in the 10.8B Enamine REAL database, with implications for virtual screening. Our findings provide an insight into the current limitations of molecular representations, outlining future research directions for the development of more robust encodings of small molecules.
#03Nov 5, 2026
cs.CV
Where and Why is Grounded Reasoning Useful?
David Yan, Le Xue, Forrest Huang and 4 more
Grounded reasoning, where a model outputs text coordinates of relevant locations in chain-of-thought reasoning, is a common strategy for solving complex visual reasoning problems. However, the benefits and limitations of grounded reasoning are understudied. We study where and why grounded reasoning is most useful. To do so, we introduce a chain-of-thought analysis method to measure how much a model uses its outputted grounding in its thinking trace and perform a detailed ablation study of a grounded reasoning training recipe. We find that grounded reasoning improves counting but shows no significant gain over baselines without coordinate grounding across a wide range of spatial reasoning and perception benchmarks. Using several synthetic tasks, we show that grounded reasoning is most useful when a task requires undescribable references, which are visual concepts that are difficult to describe in language. However, we observe that many existing visual reasoning benchmarks are solvable with only describable text references. To close this gap, we introduce BrickVision, a new benchmark that requires undescribable visual references to solve.
#04Nov 5, 2026
cs.RO
T3R: Training-Free Two-Stage Token Refinement Towards Efficient and Robust VLA Models
Mohammed Hassan, Zhenyang Chen, Zheng Wang and 5 more
Vision-Language-Action (VLA) models enable end-to-end robot control, but inference is increasingly expensive. Each decision processes hundreds of visual tokens, often across multiple cameras, leading to substantial computation while allowing irrelevant background content to distract action prediction under distribution shift. We argue that these issues stem from two complementary forms of redundancy: many visual tokens are spatially irrelevant, while attention over the remaining tokens is often misallocated. Based on this observation, we propose T3R, a Training-Free Two-Stage Token Refinement framework. In the first stage, segmentation-guided token pruning removes irrelevant visual patches to reduce computation and eliminate distracting context. In the second stage, saliency-guided attention biasing reallocates attention toward action-critical visual regions and language instructions within the retained tokens. Together, pruning produces a cleaner candidate set, while attention biasing further emphasizes the most decision-relevant evidence, yielding a better accuracy-efficiency frontier than either stage alone. On LIBERO-Spatial, T3R removes 85% of scene-camera visual tokens while essentially matching the unpruned success rate, and improves success by up to 7 percentage points under out-of-distribution object-placement perturbations. The timing comparison attributes 7.8 ms per inference call to pruning and attention-bias application. As input resolution increases, LLM-forward profiling shows up to a 3.3x speedup over the unpruned baseline. Evaluations across LIBERO, SIMPLER, and RoboTwin with three VLA backbones show the strongest accuracy-efficiency benefits in multi-camera settings. These results demonstrate that training-free token refinement is a practical approach to efficient and robust VLA inference.
#05Nov 5, 2026
cs.LG
Same Behavior, Different Mechanism: What Finite Experiments Can Certify About Integrated Information
Linqian Wu, Diaoxuan He
Interpretability, AI auditing and assessments of machine consciousness increasingly rest on mechanism-level quantities: functionals of a system's causal transition law that describe how it computes, not what it outputs. Experiments see that law only through finite, partial and noisy interventions. We ask when such a quantity is identifiable from an experiment's access, continuous in the mechanism and certifiable from finite data, and answer exactly for a deliberately demanding case - the integrated information $\varphi$ of integrated information theory - in stochastic networks of four and five units with known ground truth. Behavior can be silent: a recurrent and a feed-forward network with identical input-output laws at their response delay carry 0.28 and 0 bits, yet internal recordings separate them within 4-53 trials. Partial access can be just as blind: in our examples, units left out of a one-step recording impose precision floors of 0.30-1.02 bits that no sample size lowers, and in all-but-self parity networks, recordings of any length see several hidden units only through the product of their fidelities - a symmetry that one intervention broke in exact checks. The measure has sharp edges: because $\varphi$ selects a partition, and the cause and effect it specifies, by one criterion and reports another, infinitesimal changes of mechanism that cross an edge change it by 25-100% at 99% of the edges we found in random networks, and about 1% of surrogate models that fit interventional data almost perfectly misreport it by more than 20%. One-sided claims survive: the same data certify a lower bound on both sides of an edge, and we prove $\varphi>1.004$ bits throughout a 64-dimensional region of mechanisms and certify it from about $10^7$ controlled transitions with false-certificate probability at most $α$. Measurability is thus a design question with computable answers.