#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.CV
SM4RT: Cascaded Feed-forward Model for 4D Reconstruction
Pang-Chi Lo, Jhao-Syun Lai, Tsung-Wei Ke
We introduce SM4RT, a multi-task cascade feed-forward model for dynamic scene reconstruction from RGB videos. While existing feed-forward approaches typically address geometry reconstruction and motion estimation separately--and often predict motions in a single coordinate frame that must account for camera movement--SM4RT solves these tasks sequentially by first reconstructing 3D geometry and then bootstrapping motion estimation from the predicted structure. By expressing each pixel's 3D motion in its corresponding camera frame, SM4RT reduces ambiguity arising from camera motion. To address the sparsity of real-world motion labels, SM4RT further incorporates a weakly supervised loss that regularizes unlabeled point motions using labeled point positions at the other time step. We evaluate motion estimation on three dynamic-scene datasets--Kubric, Waymo, and Point Odyssey--and SM4RT achieves the best performance on most metrics compared with prior baselines. We additionally benchmark geometry reconstruction on five dynamic scene datasets and show that SM4RT achieves competitive performance with state-of-the-art methods. Overall, our unified framework demonstrates that combining geometry reconstruction and motion estimation in a cascade not only avoids performance trade-offs but also enhances motion estimation through improved geometric reasoning.
#03Nov 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.
#04Nov 5, 2026
cs.CV
Edge-Assisted Crowdsensing for Explainable Cyclist Safety Perception
Hongsen Cao, Chia-Yen Chiang, Mona Jaber and 2 more
Cyclist fatality rates remain high despite policy support for active travel, and autonomous vehicles add complexity to mixed traffic. Neither crash statistics nor multi-model detection pipelines scale to continuous monitoring of perceived safety along a route. We present an edge-assisted crowdsensing system: handlebar cameras supply street-level frames, a vision-language model (VLM) turns each frame into structured traffic attributes through a single prompt, and an explainable boosting machine (EBM) combines them with OpenStreetMap road infrastructure and on-bike kinematics to predict a crowdsourced 1-9 safety score. Extraction belongs at the network edge: the fastest self-hosted model needs 2.49 s per frame and scoring takes 0.4 ms on a CPU. On 1,362 annotated frames from two London routes, the EBM regressor reaches 72.2 percent binary accuracy and a mean absolute error of 1.011 under five-fold cross-validation. It is within one accuracy point of black-box ensembles. Its per-feature shape functions give exact attribution: physical lane separation is worth +0.97 rating points, a painted lane +0.70 and a construction site -0.65. Planners can therefore price an infrastructure change in rating points, and the results enter cost-benefit analysis directly. We also report inter-annotator agreement (alpha = 0.4695), an attribute audit, and a sensitivity analysis linking attribute error to accuracy. With re-encoding, a 20 s sampling interval serves 1,000 riders at 54 Mbit/s at a cost of 1.4 accuracy points, making continuous monitoring practical.
#05Nov 5, 2026
cs.AI
StepBack: Step-Level Error-Localized Resampling for Efficient Test-Time Reasoning
Yang Ouyang, Jung-Eun Kim
Self-consistency (SC) is a widely used decoding strategy for improving chain-of-thought reasoning, but it requires sampling many complete reasoning trajectories with a preset budget. Its efficient variants reduce the cost mainly by stopping full-trajectory sampling early or distributing the number of samples across questions. In this paper, we propose StepBack, a step-level error-localized resampling method for efficient test-time reasoning. Given a small set of draft trajectories, StepBack localizes likely first error positions using lightweight signals and then resamples the detected error step and its suffix, followed by majority answer voting. Empirically, StepBack matches the accuracy of SC on average across seven mathematical reasoning and multi-hop QA benchmarks, while reducing token usage by up to 41.26%. In addition, by nature, StepBack can be combined with adaptive inference methods such as Adaptive Consistency, further improving their inference-time efficiency.