#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.RO
Perceptive Humanoid Motion from Simulation
Siyuan Hu, Abulikemu Abuduweili, Yue Meng and 5 more
Humanoid robots have the potential to automate a wide range of physical tasks. Progress toward generalist humanoid autonomy, however, remains constrained by a data bottleneck: mapping pixels and free-form language to low-level joint commands requires paired supervision, and no corpus of such data exists at sufficiently large scale. Some approaches rely on human teleoperation and wearable capture devices, which require at least an hour of human time to produce an hour of data. We present HALO, a humanoid autonomy system powered by a pipeline that synthesizes vision-language-motion data across a thousand procedurally generated homes. The corpus scales with compute rather than human labor. HALO acquires a repertoire of physical skills, including sitting on chairs, navigating to named objects, stepping sideways through half-open doors, crouching and crawling beneath tables, and pushing boxes. It orchestrates these skills to solve composite, long-horizon tasks. Without ever seeing a real home during training, HALO transfers zero-shot to the physical world, achieving a 91% success rate across 360 trials in six unmapped real-world environments. See https://apple-aiml-research.github.io/ml-halo/ for code and videos.
#03Nov 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.
#04Nov 4, 2026
cs.CV
Same Layout, Different Count: What Number Words Do Past Ten in Text-to-Image Models
Liang Yue, Eric A. Vance
Ask SD3.5-Medium for twelve of an object and then, from the same starting noise, for twenty-five. The picture keeps its layout, but the count changes about as much as it would under a new random seed, and in no consistent direction. We study what number words do once a request passes about ten objects, in five open text-to-image models. Holding the object and the starting noise fixed, we change one thing at a time, and people who never see the request count 3,088 of the images. Every model follows the number for small crowds, but only up to a point, its reach: SD3.5-M and FLUX.1-dev stop following it soon after ten, while FLUX.2 [klein] and Qwen-Image follow it loosely up to twenty-five. Beyond SD3.5-M's reach, the coarse part of the starting noise fixes the composition of the picture but not how many objects it holds: redrawing only the noise finer than an eighth of the image keeps the layout as well as a new number does, and already moves the count two-thirds as far. The number word still reaches the denoiser and acts in its first steps, but nothing we tried gives it a clear direction. Shown instead as a noised grid in the starting latent, the count is drawn: people find it in 59% of images, against 4% when it is only told. Past ten, an exact-match score barely separates a model that follows the number loosely from one that ignores it, and a relative-error score can even prefer a constant guess of sixteen. A same-noise test with a few requests per object tells them apart.
#05Nov 4, 2026
cond-mat.mtrl-sci
Thermally Conditioned Time-Series Forecasting of Grain Growth in Polycrystalline Materials
Eliane Younes, Elie Hachem, Marc Bernacki
Grain growth during heat treatment strongly affects the microstructure of polycrystalline materials and, consequently, their mechanical properties. Although numerical methods such as front-tracking or front-capturing simulations can accurately describe grain growth, their high computational cost limits their use for long or non-isothermal thermal cycles. In previous work, grain growth was successfully predicted under isothermal conditions by treating grain size distributions as time series and forecasting their evolution using recurrent neural networks, allowing complete grain growth trajectories to be generated in seconds rather than through costly PDE-based simulations. In the present work, this forecasting framework is reformulated to handle non-isothermal conditions by explicitly incorporating thermal information into the model architecture. Grain size distributions are encoded using a convolutional neural network, thermal descriptors are embedded through a dedicated multilayer perceptron, and temporal evolution is predicted using a recurrent network. Instantaneous temperature and thermal rate are provided at each time step, allowing the model to adapt its predictions to changing thermal conditions. The framework is trained and evaluated on datasets generated from validated front-tracking simulations across a wide range of non-isothermal thermal paths. The results show that the thermally conditioned model accurately reproduces grain growth dynamics under complex thermal histories, achieving, in k-fold cross-validation over all simulations, mean relative errors of 2.99% (one-hour cycles) and 4.51% (four-hour cycles) with coefficients of determination exceeding 0.99, and mean relative errors between 1.91% and 14.66% on ten simulations following four unseen thermal histories of increasing complexity.