#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
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.
#03Nov 5, 2026
cs.RO
Social Humanoid: Socially Responsive Human-Humanoid Interaction
Vongani H. Maluleke, James Ni, Kie Horiuchi and 7 more
Humanoid robots are typically trained as solitary agents, leaving them unable to coordinate physically with human partners who naturally anticipate and adjust to one another. To bridge this gap, we present Social Humanoid, a hierarchical system that generates and executes socially responsive whole-body motion on a 29-DoF Unitree G1 conditioned on a human partner's motion. Its high-level policy performs flexible sequence modeling of human and humanoid motion through a shared tokenized representation, generating reactive humanoid motion and anticipating the partner's motion when they are occluded, while a low-level whole-body tracking controller executes the generated motion on the robot. To train the system, we introduce a two-phase adaptive retargeting procedure that retargets one interaction partner to the robot while morphing the other partner to preserve contact dynamics, reachability, and relative body scale. We apply this procedure across five motion-capture datasets to produce a new Human-Humanoid Interaction (HHI) benchmark of 260 hours of human-humanoid interactions. Our results demonstrate that Social Humanoid produces coordinated, human-aligned behavior across diverse interaction types in simulation and the real world. Project page: https://von31.github.io/social-humanoid/
#04Nov 5, 2026
cs.RO
Failure Prediction and Classification in Vision-Language-Action Models Via Calibrated Latent Probing
Michal P. Podolinsky, Yunhao Yang, Daniel Little and 6 more
Vision-Language-Action models (VLAs) enable general-purpose embodied intelligence, but their performance is brittle under distribution shift, where unanticipated failures can damage equipment or endanger people. Deploying VLAs in real-world systems therefore requires a runtime monitor that is timely, calibrated, and informative while being efficient enough to run on the edge. Existing methods fail to fulfill these requirements. We present VLA-Tug, a lightweight probe over the latent layers of a VLA backbone that improves early failure detection and bounds the missed-detection and false-alarm rates, with minimal inference overhead. We show that supervising on the pre-failure segment of a trajectory increases early failure detection at matched false-positive rates by up to 30% over the strongest learned baseline. Under shift to unseen tasks, the bounds on missed-detection and false-alarm rates remain valid in up to 86% of runs, versus at most 21% for baselines. Unlike existing methods, VLA-Tug predicts the failure mode to enable corrective actions, raising top-3 accuracy on unseen tasks by up to 44% over a majority baseline. VLA-Tug enables real-time monitoring where the well-timed and informative probe supports lightweight steering that improves task success. We release a dataset of 3,180 annotated manipulation episodes to support future work on latent failure detection in VLAs at https://vla-tug.github.io.
#05Nov 5, 2026
cs.AI
The Gold Rush in AI4Math, II: What are signatures of AI-assisted Proofs?
Yuanchuan Guo, Jiashun Jin, Zheng Tracy Ke and 1 more
The growing use of AI in mathematics raises a question: can we detect AI involvement in proofs, separately from AI assistance with writing? Historical arXiv papers, recent papers disclosing substantive AI use, and manuscripts released by OpenAI provide a rich empirical basis for studying this question. However, several challenges remain: lack of matched case-control pairs; potential incompleteness of disclosure; and lack of ready-to-use features designed to capture signals of AI involvement in proofs. To address these challenges, we construct five cohorts comprising 8,281 papers by combining existing manuscripts with those we produced using generative AI. These cohorts span different levels of AI involvement and include matched pairs of papers addressing the same research problems. We then introduce ProofTrace, a framework that represents each paper as a graph of immediate proof support (GIPS) and extracts interpretable features of mathematical organization. Our study yields three discoveries. First, principal-component projections of our features reveal a qualitative gradient of AI involvement, where AI-reworded papers remain close to human papers, the two AI-generated cohorts depart in broadly shared directions, and papers disclosing substantive AI use occupy intermediate positions which shifts toward AI-generated cohorts over time. Second, we identify recurring signatures of AI-generated proofs, such as fewer externally cited results, greater reliance on intermediate conclusions, and altered graph connectivity; many of these signatures persist under controls for research field, manuscript length, or graph size. Finally, in a separate detection experiment, ProofTrace distinguishes human-written papers from those disclosing substantive AI use. Its performance remains stable under AI rewording, whereas the performance of state-of-the-art text-based detectors declines sharply.