most citedHuman-level molecular optimization driven by mol-gene evolution

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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…