#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
VFlash: Fast, Accurate Visual Planning via Flash Primitive Decoding
Yu-Cheng Chou, Shihao Wang, Jin Huang and 16 more
Models for physical AI tasks, such as robotics and autonomous driving, need not reason solely in language. They can use visual plans--points, bounding boxes, and trajectories--to represent spatial goals and anticipate motion. However, autoregressive vision-language models generate these plans one coordinate token at a time, making richer predictions increasingly costly. We introduce VFlash, a method for fast, accurate visual planning through Flash Primitive Decoding. VFlash exploits the known structure of visual primitives to predict their coordinates jointly, using a lightweight drafter that generates an entire primitive in one forward pass. The layout adapts to the primitive's type, dimensionality, and length, supporting compact boxes and long, variable-length trajectories. Crucially, spatial accuracy need not require reproducing an autoregressive model's exact token sequence. VFlash therefore trains on annotated primitives and directly accepts structurally valid predictions without target-token agreement. Across the evaluated 2D and 3D robot trajectory tasks, VFlash consistently reduces prediction errors relative to autoregressive decoding. Preliminary single-rollout measurements indicate approximately 25x faster generation for 3D point motion forecasting. A world action model conditioned on VFlash plans achieves 70.2% average success across four MolmoSpaces task suites, compared with 62.6% for the baseline.
#04Nov 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/
#05Nov 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.