#01Nov 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.
#02Nov 5, 2026
cs.RO
MOMASPLAT: Dynamic Novel-View Demonstration Augmentation for Mobile Manipulation
Sateesh Kumar, Arnav Balaji, Arpit Bahety and 3 more
Visuomotor policies trained through imitation learning are highly sensitive to changes in camera viewpoint. This is particularly problematic for mobile manipulation (MoMa), where robots rarely execute manipulation from the exact same base pose used during demonstration collection due to navigation uncertainty, localization drift, and environmental constraints. Recent approaches use novel-view synthesis (NVS) to augment demonstrations with unseen viewpoints, but they assume static scenes and therefore fail to re-render the manipulated object during the post-contact interaction phase, leaving the most critical parts of the demonstration unaugmented. We present MOMASPLAT, a novel-view demonstration augmentation framework for mobile manipulation that synthesizes full manipulation trajectories from unseen robot base poses, including dynamic object interactions. Our key insight is that standard MoMa data collection naturally provides the multiview observations needed to reconstruct both the static scene and the manipulated object in 3D. MOMASPLAT combines 3D Gaussian Splatting, feed-forward 3D foundation models, and kinematics-based action retargeting to separately reconstruct the scene and manipulated object, render them from novel viewpoints, and generate geometrically consistent synthetic demonstrations paired with transformed actions. We evaluate MOMASPLAT on five real-world mobile manipulation tasks involving both rigid and articulated objects across three scenes, and validate the fidelity of its synthesized demonstrations against ground truth in simulation. MOMASPLAT substantially improves robustness to unseen base poses, more than doubling the average success rate of the strongest baseline and maintaining non-trivial success at large base displacements where all baselines fail, while reducing the need for largescale real-world data collection.
#03Nov 5, 2026
cs.LG
Unpacking the Compute Efficiency of Strong-to-Weak OPD against GRPO
Zeyu Leo Liu, Yang Li, Bo Pang and 7 more
On-policy distillation (OPD) trains a student on its own rollouts under a frozen teacher's per-token supervision. Does this dense signal reduce the training FLOPs needed to reach a target accuracy compared with reinforcement learning? We systematically compare vanilla reverse-KL OPD with Group Relative Policy Optimization (GRPO) across task difficulty, student and teacher size, domain, and optimization choices, measuring held-out accuracy against training FLOPs. With an external post-trained teacher, OPD generally loses to GRPO in accuracy per training FLOP at matched settings, even when the teacher is further trained with GRPO, and often suffers response-length inflation. Yet a different teacher changes the picture: when the teacher is the student's own GRPO checkpoint, OPD recovers that checkpoint's accuracy on math with $50\times$ fewer distillation FLOPs than GRPO needs to reach the same accuracy. Following the same teacher setting, we consistently observe this high efficiency with a larger student, on code, and in a second model family. On a single domain, however, the GRPO checkpoint is already the desired model, so distilling it adds to total compute. Across domains, separate GRPO checkpoints hold different capabilities, and no single checkpoint serves every domain. Multi-teacher OPD (DeepSeek-AI, 2026) consolidates per-domain GRPO experts into a single student that matches each expert's accuracy, with the distillation stage costing only 5.2% (on 2 domains) and 8.0% (on 4 domains) of the specialist training FLOPs. Counting specialist training and distillation together, this pipeline reaches joint GRPO's performance on the 2-domain mix with 42.0% fewer total FLOPs.
#04Nov 5, 2026
cs.CL
Understanding AI from the Inside: The State of Mechanistic Interpretability for AI Safety
Fazl Barez, Tung-Yu Wu, Hunar Batra and 24 more
Neural networks are likely to be among the most consequential artefacts in human history. As these systems become more capable and autonomous, their potential to cause societal harm also grows, making AI safety one of the defining challenges of our time. Yet we continue to build increasingly powerful systems without fully understanding how they work, how they will behave in unfamiliar situations, or how to reliably control them. Mechanistic interpretability offers a path towards understanding these systems by studying their internal representations and computations, with the aim of evaluating, predicting, and controlling behaviour. We survey mechanistic interpretability for AI safety in order to answer the question: Does understanding how models work actually make them safer? We place mechanistic interpretability in the broader context of interpretability research and compare its mechanistic evidence with behavioural evaluation. We introduce the foundations of mechanistic interpretability, including features, polysemanticity, transformer computation, and circuits, and survey methods for feature extraction and analysis, circuit discovery and causal verification, explaining intermediate representations in natural language, learning dynamics, and training-data attribution. Beyond surveying existing methods, we propose a unified framework for evaluating mechanistic interpretability claims and characterise six research orientations by their goals, assumptions, and trade-offs. Finally, we examine how mechanistic understanding can support AI safety, including knowledge editing, steering, and monitoring, and assess its limitations, failure modes, open problems, and relationship to behavioural safety measures. We also release a repository of code notebooks with worked examples that reproduce key findings from surveyed methods, allowing readers to build intuition through hands-on experimentation.
#05Nov 5, 2026
cs.LG
User Embeddings are Superpositions of Interpretable Behavioral Modes
Jonathan Kozaczuk, Zheng Dong, Noyan Evirgen and 7 more
User embeddings are central components of modern recommendation, personalization, and behavioral modeling systems. Though these embeddings can compactly encode rich behavioral information, they are inherently dense and opaque, limiting interpretability. To address this gap, we argue that user embeddings can be understood as sparse superpositions of interpretable behavioral modes. This structure is directly predicted by generative models of user behavior for linear embeddings and extends approximately to deep-learning representations by the superposition hypothesis. Superimposed modes can naturally be recovered by sparse dictionary learning methods, such as sparse autoencoders (SAEs), and recovered modes can be automatically named and queried in natural language. We validate mode recovery against known ground truth on synthetic data, where SAEs recover modes better than classical sparse baselines, including on transformer-encoded embeddings. We then apply the method to classical and transformer-based user embeddings from two real-world datasets. We also show how the corresponding natural-language labels enable zero-shot audience retrieval and characterization over embeddings never trained on text. The framework is post-hoc and model-agnostic, requiring no modification to the upstream embedding system.