Physical probes expose and alleviate chemical-environment collapse in molecular representations
Nuclear magnetic resonance (NMR) spectroscopy provides an experimental readout of local chemical environments, but its use in molecular representation learning has been constrained by heterogeneous data and incomplete atom-level assignments. Here we construct complementary high-fidelity experimental and computational 13C NMR resources, which reveal a recurrent form of representational collapse: atoms that are equivalent in molecular topology can remain experimentally distinct in their real chemical environments, whereas explicit 3D descriptions are further limited by static conformations in dynamic regimes. To alleviate this bottleneck, we develop CLAIM (Contrastive Learning for Atom-to-m...
| Authors | Jiebin Fang, Zidi Yan, Churu Mao et al. |
|---|---|
| Primary category | physics.chem-ph |
| Published | 11 May 2026 |
| Last updated at source | 11 May 2026 |
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