2 papers
physics.chem-ph2026
Physical probes expose and alleviate chemical-environment collapse in molecular representations
Jiebin Fang, Zidi Yan, Churu Mao +7
Nuclear magnetic resonance (NMR) spectroscopy provides an experimental readout of local chemical environments, but its use in molecular representation learning has been constrained…
cs.LG2024
Human-level molecular optimization driven by mol-gene evolution
Jiebin Fang, Churu Mao, Yuchen Zhu +3
De novo molecule generation allows the search for more drug-like hits across a vast chemical space. However, lead optimization is still required, and the process of optimizing mole…