#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
stat.ML
Unifying Central Flow, Rod Flow, and the Edge Coupling
Eric Regis, Sinho Chewi
At the edge of stability, the iterates of gradient descent oscillate along the sharp directions of the Hessian. This poses a significant challenge for continuous-time models as the usual continuous-time approximation -- the gradient flow -- admits no oscillations. Several continuous-time models have been proposed to capture the behavior at the edge of stability, among them central flow and rod flow. Although both models can be interpreted as performing a coarse-graining in time, the connection between them remains poorly understood. Here we show that both flows can be derived from a third object, the edge coupling: a functional on consecutive iterates whose critical points are the fixed points and period-two orbits of gradient descent. It is revealed that the two flows correspond to coarse-grainings at different time scales. Rod flow coarse-grains over only the fastest time scale, while central flow coarse-grains over both the fast and intermediate time scales. Furthermore, using the edge coupling, we derive rod flows and central flows for momentum methods such as heavy ball and Adam. We verify the derived flows experimentally on representative neural network architectures, where they track the discrete iterates throughout all phases of training -- including the transition from the stable regime to the edge of stability.
#03Nov 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.
#04Nov 5, 2026
cs.CV
USB Gym: A Gymnasium Testbed for Closed-Loop Ultrasound View Matching
Thanapong Intharah, Zhichao Gao, Yiliang Liu and 1 more
Background and Objective: Our main goal is ultrasound guidance: moving a probe until its image matches a target view. Published methods for each part of a guide are evaluated in separate simulators. We asked whether these methods, combined into one guide, are good enough. Methods: We built USB Gym, a testbed whose standard engine simulates ultrasound from public patient CT, with a network drawing organ textures from CT labels. Its guide has three replaceable parts (slots), an organ segmenter, a controller and a reward, which received 20 published methods, each run on the same 60 episodes of six held-out patients. In each slot, a published method replaced ours only if detectably better on these patients. The better of this combination and our original guide on 20 new CTs is the benchmark baseline. A pose oracle, reading the exact probe pose available only in simulation, set the reference. The results below are exploratory. Results: On these CTs, the probe started on average 16.0 mm from the target view; the pose oracle brought it to 1.5 mm. Of the results known when the combination was fixed, only an image-similarity reward (SSIM) was slightly but detectably better, so the combination was our guide with that reward. This combination was the benchmark baseline, ending at 13.7 mm (16% of the oracle's progress). Conclusions: Combining untuned published methods with ours did not guide the probe near the target view; the task remains under-explored. The testbed accepts new methods; no guide was tested on hardware.
#05Nov 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.