Da-Wei Feng

TreeRef-BFN: Equivariance-Free De Novo Molecule Generation based on 2D Topology and Internal 3D Geometry

TreeRef is proposed, a tree-based molecular representation that assigns molecular topology and topology-dependent local 3D geometry to a naturally variable-size tree and TreeRef-BFN is developed, a Bayesian Flow Network with a standard Transformer backbone that globally couples these locally defined variables and joint...