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Generative models for crystalline materials

arXiv:2511.22652v1 Announce Type: cross Abstract: Understanding structure-property relationships in materials is fundamental in condensed matter physics and materials science. Over the past few years, machine learning (ML) has emerged as a powerful tool for advancing this understanding and accelerating materials…

Beyond Atoms: Evaluating Electron Density Representation for 3D Molecular Learning

arXiv:2511.21900v1 Announce Type: new Abstract: Machine learning models for 3D molecular property prediction typically rely on atom-based representations, which may overlook subtle physical information. Electron density maps — the direct output of X-ray crystallography and cryo-electron microscopy — offer a…

Constraining dark matter halo profiles with symbolic regression

arXiv:2511.23073v1 Announce Type: cross Abstract: Dark matter haloes are typically characterised by radial density profiles with fixed forms motivated by simulations (e.g. NFW). However, simulation predictions depend on uncertain dark matter physics and baryonic modelling. Here, we present a method…

ShieldAgent: Shielding Agents via Verifiable Safety Policy Reasoning

arXiv:2503.22738v2 Announce Type: replace Abstract: Autonomous agents powered by foundation models have seen widespread adoption across various real-world applications. However, they remain highly vulnerable to malicious instructions and attacks, which can result in severe consequences such as privacy breaches and…