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De novo structural elucidation on MassSpecGym (test)

32Top-1 Accuracy

MSFlow

Updated 5mo ago

Evaluation Results

Method	Links
MSFlow 2026.02		32	6.38	0.69	42.53	5.25	0.74
MIST + CDDD decoder 2026.02		24.1	13.4	0.56	-	-	-
MSFlow (ECFP) 2026.02		5.17	17.01	0.31	6.71	13.87	0.41
DiffMS 2025.02		2.3	18.45	0.28	4.25	14.73	0.39
DiffMS 2026.01		2.3	-	0.28	4.25	-	0.39
DiffMS 2026.02		2.3	18.45	0.28	4.25	14.73	0.39
MADGEN 2025.02		1.31	27.47	0.2	1.54	16.84	0.26
MADGEN 2026.02		1.31	27.47	0.2	1.54	16.84	0.26
MS-BART 2026.02		1.07	16.47	0.23	1.11	15.12	0.28
MADGEN 2026.01		0.8	-	-	1.6	-	-
SMILES Transformer 2025.02		0	79.39	0.03	0	52.13	0.1
MIST + MSNovelist 2025.02		0	45.55	0.06	0	30.13	0.15
SELFIES Transformer 2025.02		0	38.88	0.08	0	26.87	0.13
Spec2Mol 2025.02		0	37.76	0.12	0	29.4	0.16
MIST + Neuraldecipher 2025.02		0	33.19	0.14	0	31.89	0.16
Random Generation 2025.02		0	21.11	0.08	0	18.26	0.11
SMILES Transformer 2026.01		0	-	0.03	0	-	0.1
MIST + MSNovelist 2026.01		0	-	0.06	0	-	0.15
SELFIES Transformer 2026.01		0	-	0.08	0	-	0.13
Spec2Mol 2026.01		0	-	0.12	0	-	0.16
MIST + NeuralDecipher 2026.01		0	-	0.14	0	-	0.16
Random Generation 2026.01		0	-	0.08	0	-	0.11
Claude-3.5-Sonnet 2026.01		0	-	0.09	0	-	0.1
GPT-4o-mini 2026.01		0	-	0.09	0	-	0.12
Llama-3-8B 2026.01		0	-	0.09	0	-	0.1
Llama-3-70B 2026.01		0	-	0.1	0	-	0.12
SMILES Transformer 2026.02		0	79.39	0.03	0	52.13	0.1
MIST + MSNovelist 2026.02		0	45.55	0.06	0	30.13	0.15
SELFIES Transformer 2026.02		0	38.88	0.08	0	26.87	0.13
Spec2Mol 2026.02		0	37.76	0.12	0	29.4	0.16
MIST + Neuraldecipher 2026.02		0	33.19	0.14	0	31.89	0.16
Random Generation 2026.02		0	21.11	0.08	0	18.26	0.11