Ke-Qin Li

SpectralMol: Spectral Graph Bisection Achieves Universal Molecular Fragment Decomposition for Drug-Like Molecule Generation

Generating valid, diverse, and drug-like molecules remains a central challenge in computational drug discovery. A key bottleneck for fragment-based generative models is decomposition coverage: existing junction-tree methods fail on bridged bicyclic and spiro ring systems common in drug-like scaffolds. Our primary con...

: Spectral Graph Bisection Achieves Universal Molecular Fragment Decomposition for Drug-Like Molecule Generation