MolCrystalFlow: Molecular Crystal Structure Prediction via Flow Matching
arXiv:2602.16020v1 Announce Type: new Abstract: Molecular crystal structure prediction represents a grand challenge in computational chemistry due to large sizes of constituent molecules and complex …
Cheng Zeng, Harry W. Sullivan, Thomas Egg, Maya M. Martirossyan, Philipp H\"ollmer, Jirui Jin, Richard G. Hennig, Adrian Roitberg, Stefano Martiniani, Ellad B. Tadmor, Mingjie Liu
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