GuacaMol
Benchmarks
TaskDatasetSOTA resultTrendResults
GuacaMol
100Validity
46
GuacaMol
100Validity
28
GuacaMol goal-directed tasks
1Osimertinib MPO Score
23
GuacaMol (test)
100Validity
17
GuacaMol
430.8Unique Molecules
16
GuacaMol
100Validity
13
GuacaMol SMILES (test)
100Validity
10
GuacaMol (test)
0.781Amlo (AUC-Top10)
10
GuacaMol (held-out)
2.64Average Rank
8
GuacaMol v1
39.9Med1 Score
8
GuacaMol (test)
4.903Total Score Sum
8
GuacaMol (test)
100Validity
8
GuacaMol (ell_w = 0.3)
1.9Average Rank
7
GuacaMol ell_w = 0.2
1.75Average Rank
7
GuacaMol ell_w = 0.1
1.98Average Rank
7
GuacaMol
0.242Median Score 1
7
GuacaMol QED top-100
0.948Mean Score
5
GuacaMol
0.862Kappa FR
2
GuacaMol
98.1Validity
2