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CrystAF is introduced, an all-atom crystal flow-map generation model, and CrystAF with the UMA interatomic potential is used to systematically study where physics should enter, suggesting a simple principle: learn reusable physical alignment into the generator, and reserve inference-time physics for residual constraint...
Existing protein geometry models typically represent molecular surfaces using local geometric features such as sampled points, normals, and curvature. While effective for capturing exposed molecular shape, these representations do not explicitly model the volumetric organization beneath the surface or provide a consist...
Boltz2ESI is introduced, an end-to-end framework that predicts enzyme–substrate interactions by leveraging structural knowledge learned by a biomolecular foundation model and consistently outperforms state-of-the-art sequence-based and rigid-docking approaches.
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