#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.LG
A Hidden Markov Preference Model for Online Prediction of Adversary Actions
Angel Daruna, Michael Cogswell, Tixiao Shan and 3 more
A defender anticipating an attacker needs a probability distribution over the attacker's next action from information available before that action occurs. Two structures complicate this: the attacker's behavioral regime persists and can switch within an episode, and each action combines an operation with state-dependent arguments whose feasible values change over time. We capture both with a hidden Markov model whose latent state is the active regime and whose regime-conditioned action law is defined on a feasibility-masked tree of executable actions. The same likelihood forms the next-action distribution and updates the regime belief once the action is seen, and a partially observed prefix contributes its resolved local factors. Estimation separates into convex logistic fits that Baum-Welch reuses when regimes are unlabeled. We derive a reach-weighted nodewise KL expression for regime information, a sequence-wise log-loss bound for switching regime paths, and a uniform fallback guarantee. On the CAGE 2 cyber defense benchmark the filtered latent state is worth 0.8 nats per step, and after a controller switch the loss begins to fall in three steps against ten for a recurrent baseline.
#03Nov 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.
#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
Benchmarks as Software: Terminal-Bench and the Case for Continuous Benchmarks
E. Kelly Buchanan, Crystal Zhou, Scott W. Linderman and 1 more
Coding agents are among the most economically consequential deployments of LLMs to date, making reliable evaluation increasingly important. Yet even benchmarks that are carefully validated at release can become stale. As models improve, they can discover valid solutions that existing verifiers reject, while changes to evaluation infrastructure can invalidate assumptions embedded in tasks and tests. We call the resulting accumulation of defects benchmark maintenance debt: a growing gap between benchmark scores and the capabilities they are intended to measure. We introduce a continuous-validation workflow for agentic benchmarks that combines community reports, task artifacts, agent traces, automated oracle checks, and human-gated repairs. We apply this workflow to Terminal-Bench 2.0, a benchmark that underwent extensive human and LM-assisted review and red-teaming before release. Our audit identifies issues in roughly 30% of the benchmark, and we release the resulting repairs as Terminal-Bench 2.1. These repairs change evaluation results: accuracy increased by over 10 percentage points and leaderboard positions move by up to three ranks, even as the overall ranking remains highly correlated (Spearman rho = 0.958). We evaluate how resource allocation shapes benchmark conclusions. We show that fixed wall-clock can materially change agent performance: For example, extending the time limit closes a 20pp harness gap on GPT 5.4 and shrinks a 30 pp gap on GPT 5.4 mini to 5 pp. Benchmark maintenance is therefore not only about repairing task artifacts: resource budgets are part of the measurement specification and must be validated alongside the tasks themselves. More broadly, benchmark maintenance debt is not just accumulated implementation bugs: our results show that as models improve, both evaluation assumptions and resource settings may need to be revalidated.