AtomSteer: Test-Time Constraint Steering for Atomistic Generative Models
arXiv:2610.38517v1 Announce Type: cross Abstract: Diffusion and flow matching models offer scalable approaches to generating crystalline materials, molecular conformers, and protein-ligand complexes. However, satisfying crystallographic symmetry, structural geometry, and accurate stereochemistry remains challenging. Satisfying these requirements calls for corrections that preserve the geometry already captured by the pretrained model. In this work, we propose AtomSteer, a test-time inference fr…