Critical Mass: Structure-Disjoint Splits Drift With the Libraries They Are Built On
cs.LG, cs.CE
Submitted: 2026-10-08
Updated: 2026-10-08
Sources
- MassSpecGym in the Wild: Uncovering and Correcting Evaluation Pitfalls in AI-Driven Molecule Discovery
- DiffMS: Diffusion Generation of Molecules Conditioned on Mass Spectra
- FRIGID: Scaling Diffusion-Based Molecular Generation from Mass Spectra at Training and Inference Time
- One Small Step with Fingerprints, One Giant Leap for De Novo Molecule Generation from Mass Spectra
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