#01Nov 4, 2026
cond-mat.mtrl-sci
Evolutionary Design of Interpretable Spatial Descriptors for Structure-Property Relationship Discovery
Aditya Raghavan, Sergei V Kalinin
Structure property prediction is a classical task in machine learning, ranging from molecular activity and materials properties to local functional responses measured in microscopy. For image-based regression, two choices define the information available to the predictor: the size of the image neighborhood and the spatial resolution retained within it. A small neighborhood can omit relevant surrounding structure, whereas a large, finely sampled neighborhood can introduce redundant or irrelevant information. Here, we develop a framework for constructing spatial descriptors for prediction of local spectra and hysteresis loops. We benchmark regression models, use SHAP maps to examine their spatial attribution, and explore the effect of the patch size and compression to establish the relationship between predictive accuracy and descriptor dimensionality. We then use a genetic algorithm to optimize spatial partitions and the assignment of mean, minimum, and maximum pooling operations. Each retained region contributes an explicit measurement of the image, allowing the search to balance prediction error against the number of descriptor values. Cartesian and polar constructions provide complementary ways to organize this information. The resulting descriptors make it possible to examine where spatial detail is needed, where regional summaries are sufficient, and how these choices depend on the predictor and the measured response. The same approach can be used for molecules and solids once the genetic algorithm rules for these are established.
#02Nov 4, 2026
cs.LG
Reinforcement Learning Enables Scaling Generalist Robot Policy Improvement
Michal Korniak, Marco Bagatella, Ralf Römer and 21 more
The introduction of generalist robot policies has enabled a single, large model to learn to perform a variety of tasks from a vast pre-training corpus. While these models often exhibit powerful zero-shot generalization capabilities, they typically require an adaptation phase to achieve sufficient performance in deployment. Iterated self-improvement via reinforcement learning (RL) has demonstrated promise in enabling this adaptation, yet such approaches have been largely explored in single-task settings - where the goal is to simply improve on a narrow deployment task - which lies in stark contrast to the multi-task capabilities of the base policy. In this work we ask whether generalist robot policies are capable of multi-task, generalist improvement in deployment - targeting many diverse tasks simultaneously - and what algorithmic recipe enables this. To answer this question, we first develop a set of structured evaluations to test generalist improvement capabilities, and systematically evaluate algorithmic and practical design choices regarding value estimation, policy extraction and resource allocation. We show that not only can generalist policies be improved online across diverse tasks, but that the right recipe can enable generalization and increase performance on tasks not considered during online training. We characterize when this generalization occurs and show that both the training task distribution and the use of value-based RL are critical. To the best of our knowledge, this is among the first evidence for online generalist improvement for robot foundation models.
#03Nov 4, 2026
quant-ph
GFlowQEC: Generative Flow Networks that Learn to Sample Quantum LDPC Codes
Nuno Batista, Gabriel Falcao, Penousal Machado
Choosing a quantum error-correcting code for a real device means scoring candidates with circuit-level simulations so slow that only a few hundred can be run. So every evaluation counts, and a search is judged by how many good codes it finds per paid evaluation. Quantum LDPC codes built from a few group elements protect many logical qubits, but good ones are rare in a huge space. We introduce GFlowQEC, to our knowledge the first generative flow network (GFlowNet) for quantum code design. It builds a code one group element at a time and learns to propose codes in proportion to a power of their score. We train it once on scores from earlier searches, freeze it, and let it propose lifted-product codes with 180 physical qubits, scored by their distances. Ranking ten of its draws per paid call, it finds more than twice as many new top-scoring codes (inequivalent to any it was trained on) as tuned parallel tempering, even when tempering starts from GFlowQEC's training codes. It finds more than three and a half times as many as a supervised screen ranking ten random candidates per call. When both rank a hundred, the screen beats GFlowQEC, and does best ranking GFlowQEC's draws. Soft Q-learning, which shares the GFlowNet's optimal policy, does as well at one noise bias and better at the other, so the gain does not depend on the GFlowNet's training loss. Trained proposers can make a budget of expensive evaluations go further when good codes are rare.
#04Nov 4, 2026
cs.LG
Message-passing graph persistence
Jorge Luiz Franco, Arthur Queiroz Moura, Moacir Ponti and 1 more
Message-passing graph neural networks (GNNs) are limited in expressive power by the one-dimensional Weisfeiler-Leman test. Persistent homology (PH) provides topological descriptors that can complement GNN representations, but existing approaches typically compute persistence separately from the representation learning process. In this paper, we introduce Message-Passing Graph Persistence (MGP), a family of topological descriptors that incorporates message passing into graph filtrations. At each filtration step, node embeddings are updated using the current subgraph and associated with persistence events. These embeddings also determine the representatives of connected components during persistence computation. We prove that MGP is invariant under graph isomorphism and that it is strictly more expressive than the PH-based descriptors it extends. We evaluate MGP on an expressivity benchmark and on several graph classification and regression datasets. Experiments show that MGP outperforms other PH-based descriptors on most of these datasets.
#05Nov 4, 2026
cs.CV
Coupled Scene Graph Anticipation: When With-Constraint Recall Hides Structural Inconsistency
Zeno Nongmaithem, Anushttha Srivastava, Anshit Sinha and 4 more
Scene Graph Anticipation (SGA) predicts object relationships in future video frames. Continuous-time SGA models evolve each subject-object pair with an independent Neural ODE, so relationships sharing an entity cannot influence one another during integration, and nothing prevents mutually exclusive predictions, such as "sitting on" and "standing on", for the same pair. We introduce CoupledSGA, which links such relationships through a Relationship Interaction Graph with graph attention inside the ODE vector field, and adds a Structural Consistency Loss ($\mathcal{L}_{SC}$) based on a matrix of mutually exclusive predicates. Developing CoupledSGA revealed a limitation of the evaluation protocol. With-Constraint evaluation keeps one predicate per group for each subject-object pair, so its R@K and mR@K cannot capture the within-group violations targeted by $\mathcal{L}_{SC}$: we prove they are unchanged whenever each group's winning predicate and its score are held fixed. We further show that the gradient of $\mathcal{L}_{SC}$ depends on predicate scores rather than ground-truth labels: for two-predicate rules it amplifies the ordering the model already holds, and when all scores in a group are equal it suppresses predicates in more exclusion rules more strongly, explaining why the penalty can lower recall while improving consistency. On Action Genome, activating $\mathcal{L}_{SC}$ after two warm-up epochs reduces R@20 from 42.21% to 35.18% while lowering the No-Constraint contradiction rate from 45.92% to 4.07% (matched-budget R@20: 40.48% CoupledSGA vs. 44.78% SceneSayerODE). CoupledSGA is a testbed, not a state-of-the-art claim: With-Constraint recall captures the cost of enforcing structural consistency but not the improvement. We recommend reporting No-Constraint results alongside a contradiction rate for methods that constrain predicate co-activation.