Molecule Generation on GuacaMol benchmark leaderboard · SOTA2 Research

Molecule Generation on GuacaMol

100ValidityMCTS

Evaluation Results

Method	Links
MCTS2025.02		100	100	95.4	82.2	1.5
Train Set2025.11		100	100	0	99.9	92.8
Training set2026.04		100	100	0	—	92.8
FragFM2025.02		99.7	99.3	95	97.4	85.8
GraphBSI2025.11		99.6	99.6	98.2	98.4	80.3
IDDM2026.04		99.6	99.5	97.8	—	78.3
GraphBSI2025.11		99.2	99.2	98.7	93.7	71.3
DeFoG2025.02		99	99	97.9	97.7	73.8
DeFoG2025.11		99	99	97.9	97.7	73.8
DeFoG2026.04		99	99	97.9	—	73.8
Cometh-PC2025.02		98.9	98.9	97.6	96.7	72.7
Cometh2025.11		98.9	98.9	97.6	96.7	72.7
Cometh2026.04		98.9	98.9	97.6	—	72.7
GraphBSI2025.11		98.8	98.8	98.3	94.6	82.6
IDDM2026.04		98.1	98	97.5	—	77.6
GraphBSI2025.11		97.5	97.5	97.2	90.7	65.6
Cometh2025.02		94.4	94.4	93.5	94.1	67.4
DeFoG2026.03		93.09	99.94	99.02	—	—
NAGVAE2025.02		92.9	88.7	88.7	38.4	0.9
DeFoG2026.03		91.89	99.93	98.89	—	—
DeFoG2025.11		91.7	91.7	91.2	92.3	57.9
DeFoG2026.04		91.7	91.7	91.2	—	57.9
DisCo2025.02		86.6	86.6	86.5	92.6	59.7
DisCo2025.11		86.6	86.6	86.5	92.6	59.7
DisCo2026.04		86.6	86.6	86.5	—	59.7
DiGress2025.02		85.2	85.2	85.1	92.9	68
DiGress2025.11		85.2	85.2	85.1	92.9	68
DiGress2026.04		85.2	85.2	85.1	—	68