De novo molecule generation from MS/MS spectrum (bonus chemical formulae) on MassSpecGym

Metric: Top-10 MCES (higher is better)

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#	Model↕	Top-10 MCES▼	Extra Data	Paper	Date↕	Code
1	SMILES Transformer	52.13	No	MassSpecGym: A benchmark for the discovery and i...	2024-10-30	Code
2	Spec2Mol	32.6	No	MADGEN: Mass-Spec attends to De Novo Molecular g...	2025-01-03	Code
3	MIST + Neuraldecipher	31.89	Yes	-	-	-
4	MIST + MSNovelist	30.13	Yes	-	-	-
5	Spec2Mol	29.4	No	DiffMS: Diffusion Generation of Molecules Condit...	2025-02-13	Code
6	SELFIES Transformer	26.87	No	MassSpecGym: A benchmark for the discovery and i...	2024-10-30	Code
7	Random chemical generation	18.25	No	MassSpecGym: A benchmark for the discovery and i...	2024-10-30	Code
8	Madgen	16.84	No	MADGEN: Mass-Spec attends to De Novo Molecular g...	2025-01-03	Code
9	DiffMS	14.73	Yes	DiffMS: Diffusion Generation of Molecules Condit...	2025-02-13	Code

#1SMILES TransformerSOTA
52.13
Top-10 MCES· 2024-10-30
MassSpecGym: A benchmark for the discovery and identification of molecules Code
#2Spec2Mol
32.6
Top-10 MCES· 2025-01-03
MADGEN: Mass-Spec attends to De Novo Molecular generation Code
#3MIST + Neuraldecipher
31.89
Top-10 MCES· Extra Data
No paper
#4MIST + MSNovelist
30.13
Top-10 MCES· Extra Data
No paper
#5Spec2Mol
29.4
Top-10 MCES· 2025-02-13
DiffMS: Diffusion Generation of Molecules Conditioned on Mass Spectra Code
#6SELFIES Transformer
26.87
Top-10 MCES· 2024-10-30
MassSpecGym: A benchmark for the discovery and identification of molecules Code
#7Random chemical generation
18.25
Top-10 MCES· 2024-10-30
MassSpecGym: A benchmark for the discovery and identification of molecules Code
#8Madgen
16.84
Top-10 MCES· 2025-01-03
MADGEN: Mass-Spec attends to De Novo Molecular generation Code
#9DiffMS
14.73
Top-10 MCES· Extra Data· 2025-02-13
DiffMS: Diffusion Generation of Molecules Conditioned on Mass Spectra Code