DiffMS: Diffusion Generation of Molecules Conditioned on Mass Spectra

Benchmark Model Rank Results
de-novo-molecule-generation-from-ms-ms-spectrum-bonus-chemical-formulae-on-massspecgymDiffMS#1Top-1 Accuracy: 2.3Top-1 MCES: 18.45Top-1 Tanimoto: 0.28…
de-novo-molecule-generation-from-ms-ms-spectrum-bonus-chemical-formulae-on-massspecgymSpec2Mol#7Top-1 Accuracy: 0.00Top-1 MCES: 37.76Top-1 Tanimoto: 0.12…