#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.AI
ReproBridge: Building Reproducibility into ML Research Artifacts
Yubo Wang, Rui Meng, Jaehyun Nam and 2 more
Reproducing machine learning experiments requires reconstructing procedures from information scattered across papers, released code, and supporting artifacts. For coding agents, reproduction success can therefore depend on their ability to fill in missing details, rather than on the released artifacts alone. We ask whether preserving recovered procedures and decisions improves subsequent independent reproduction. We define a standardized artifact design comprising a refined codebase, environment setup, experiment launchers, and a reproduction guide, and introduce ReproBridge, an agent workflow for constructing these refined reproducible artifacts. ReproBridge-Bench provides 1,029 tasks from 387 experiments across 36 papers, anchored by five human-verified reference scores per task. Agents attempt tasks in fresh sessions with raw code or refined artifacts; a separate Auditor checks execution evidence. Across four evaluated models, refined artifacts raise mean reproduction success from 76.4% to 92.6% and reduce downstream API spending by 19.7% on average. The cross-model success-rate spread narrows from 21.6 to 3.9 percentage points, with all four models achieving mean success rates above 90%. Removing any component reduces success in the ablation study, with the largest losses from code and environment removal. These results suggest that preserving execution knowledge helps even models with lower raw-code success reproduce experiments more reliably and at lower API cost.
#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
The Power of Meta Access in the Software of the Future --- Demonstrated on LLM Chat UIs and Chat AI
Julian Kunkel, Ali Doosthosseini
Chat remains the default surface for many large language model (LLM) tasks, even as agentic tools such as OpenCode excel at coding and automation. Yet the model sees the current dialogue but not the workspace around it. We explore meta access---giving the assistant a structured, permissioned view of the interface itself and propose a ladder of levels: feature tutoring; metadata, settings, and preference access; retrieval over summaries and messages, confirmed mutation, and full orchestration. Meta access can turn a chat client from many screens into one entry point for finding, navigating, organising, and operating it, while raising risks around grounding, privacy, prompt injection, and trust. General-purpose agentic harnesses are runtimes; because they can change their own settings, meta access becomes reflexive and needs a separate control-plane boundary. We ground this in the Meta Chat prototype of the Chat AI client. It builds bounded context from, e.g., summaries, settings, and relevant messages; links references to conversations, topics, and personas; supports confirmed, reversible changes; offers a browsable tutorial library; and recommends personas as user-started conversations. By exposing application state in structured form, meta access can extend screen readers from widget descriptions to semantic workspace operations. Meta access thus turns chat from a window onto one conversation into a control layer for the whole workspace, extending chat toward agentic capability without surrendering user control. As assistants become embedded in IDEs, dashboards, office suites, and operating systems, AI-era interfaces should expose a structured, permissioned model of their state and capabilities, ideally by opening their existing metamodels through a debugger-like interface.