Morph is a flexible-size 3D molecular generative model using unbalanced optimal transport on geometric graphs that matches fixed-size SOTA performance while enabling out-of-distribution generation.
Tadmor, Richard G
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Generative Molecular Morphing for Flexible-Size Design via Unbalanced Optimal Transport
Morph is a flexible-size 3D molecular generative model using unbalanced optimal transport on geometric graphs that matches fixed-size SOTA performance while enabling out-of-distribution generation.