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About this paper
Pengfei Cai, Katharina S. C. Jäger, Utkarsh Utkarsh, Nofit Segal, Bowen Deng, Akshay Subramanian, Rafael Gomez-Bombarelli
AtomSteer steers pretrained atomistic models during sampling by projecting predicted structures toward constraints with moves suited to molecular fragments or crystal symmetry. On StereoBench, it raises the share of ligands with every evaluable double bond within 10° of experimental geometry from 59.5% with Boltz-steering to 79.1%, and lowers median E/Z error from 6.13° to 2.61°. This does not guarantee pose preservation or material stability.
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