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

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MassSpecGym

아카이브 평가 9건 · 마지막 적재/변경 2026-10-30

원본 데이터셋 링크 1

평가 기록

과거 수집 기록이며 최신 순위가 아닙니다. 데이터셋 버전·split·실험 조건과 지표 방향이 검증되지 않은 결과는 직접 비교할 수 없습니다. 날짜는 논문 날짜이며 최신 평가일을 뜻하지 않습니다.

표가 화면보다 넓으면 좌우로 스크롤하여 논문과 구현 링크를 확인하세요.

원본 기록 순서 · 순위 미부여
모델	원본 지표·값	논문	구현
DiffMS	Top-1 Accuracy 2.3 Top-1 MCES 18.45 Top-1 Tanimoto 0.28 Top-10 Accuracy 4.25 Top-10 MCES 14.73 Top-10 Tanimoto 0.39	DiffMS: Diffusion Generation of Molecules Conditioned on Mass Spectra 2025-02-13	코드 1
Madgen	Top-1 Accuracy 1.31 Top-1 MCES 27.47 Top-1 Tanimoto 0.20 Top-10 Accuracy 1.54 Top-10 MCES 16.84 Top-10 Tanimoto 0.26	MADGEN: Mass-Spec attends to De Novo Molecular generation 2025-01-03	코드 1
Random chemical generation	Top-1 Accuracy 0.00 Top-1 MCES 21.11 Top-1 Tanimoto 0.08 Top-10 Accuracy 0.00 Top-10 MCES 18.25 Top-10 Tanimoto 0.11	MassSpecGym: A benchmark for the discovery and identification of molecules 2024-10-30	코드 1
MIST + Neuraldecipher	Top-1 Accuracy 0.00 Top-1 MCES 33.19 Top-1 Tanimoto 0.14 Top-10 Accuracy 0.00 Top-10 MCES 31.89 Top-10 Tanimoto 0.16	연결 없음 논문 날짜 미기재	연결 없음
Spec2Mol	Top-1 Accuracy 0.00 Top-1 MCES 37.76 Top-1 Tanimoto 0.12 Top-10 Accuracy 0.00 Top-10 MCES 29.40 Top-10 Tanimoto 0.16	DiffMS: Diffusion Generation of Molecules Conditioned on Mass Spectra 2025-02-13	코드 1
SELFIES Transformer	Top-1 Accuracy 0.00 Top-1 MCES 38.88 Top-1 Tanimoto 0.08 Top-10 Accuracy 0.00 Top-10 MCES 26.87 Top-10 Tanimoto 0.13	MassSpecGym: A benchmark for the discovery and identification of molecules 2024-10-30	코드 1
MIST + MSNovelist	Top-1 Accuracy 0.00 Top-1 MCES 45.55 Top-1 Tanimoto 0.06 Top-10 Accuracy 0.00 Top-10 MCES 30.13 Top-10 Tanimoto 0.15	연결 없음 논문 날짜 미기재	연결 없음
Spec2Mol	Top-1 Accuracy 0.00 Top-1 MCES 45.89 Top-1 Tanimoto 0.19 Top-10 Accuracy 0 Top-10 MCES 32.6 Top-10 Tanimoto 0.28	MADGEN: Mass-Spec attends to De Novo Molecular generation 2025-01-03	코드 1
SMILES Transformer	Top-1 Accuracy 0.00 Top-1 MCES 79.39 Top-1 Tanimoto 0.03 Top-10 Accuracy 0.00 Top-10 MCES 52.13 Top-10 Tanimoto 0.10	MassSpecGym: A benchmark for the discovery and identification of molecules 2024-10-30	코드 1