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q-bio.BM2026
Where Should Physics Enter a Molecular Crystal Generator?
Haocheng Tang, Junmei Wang, Wengong Jin
Generative models make molecular crystal structure prediction fast, but their samples still exhibit geometric and packing violations. Physics can be introduced during training, pos…
cs.AI2026
From Surfaces to Volumes: Registered Geometry for Protein Representation Learning
Siyuan Chen, Cai Zhou, Jinrui Zhang +8
Existing protein geometry models typically represent molecular surfaces using local geometric features such as sampled points, normals, and curvature. While effective for capturing…