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Goal-directed molecule generation on ZINC250K

45.1Celecoxib Rediscovery Rate

PS-VAE

Updated 4d ago

Evaluation Results

Method	Links
PS-VAE 2021.06		45.1	25.4	28.6	0.432	0.611	0.515	63.4	78.2	26.3	19.9	0.8	0.715	0.688	0.429	0.544	0.439	0.495	0	60.1	48.6	-	-	-	-	-
F-VAE* 2021.06		31	21.5	23.6	0.39	0.484	0.377	5	56.7	20.4	19.8	0.768	0.685	0.532	0.403	0.463	0.35	0.45	0	57.7	45	-	-	-	-	-
H-VAE* 2021.06		25.2	20.5	24	0.382	0.404	0.36	1.4	52.3	19.1	17.8	0.758	0.655	0.411	0.394	0.477	0.246	0.394	0	57.7	44.3	-	-	-	-	-
JT-VAE 2021.06		24.5	17.1	22.5	0.351	0.426	0.278	0.4	20	16.1	16.6	0.693	0.607	0.33	0.37	0.442	0.16	0.393	0	57.6	44	-	-	-	-	-
HierVAE 2021.06		22.3	18.1	19.1	0.24	0.43	0.281	5	2.3	11.5	12.6	0.538	0.523	0.305	0.361	0.341	0.092	0.268	0	55.9	41.7	-	-	-	-	-
MARS 2021.06		13.7	16.3	7.2	0.35	0.567	0.297	12.4	43.5	16.7	16.6	0.745	0.682	0.552	0.418	0.477	0.261	0.329	0	57.2	44.2	-	-	-	-	-
GA 2021.06		7.3	8	9.1	0.24	0.437	0.337	24.4	65.9	19	11.1	0.585	0.495	0.28	0.239	0.413	0.243	0.259	0	53	37.5	-	-	-	-	-
REINVENT 2024.10		-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	8.702	7.205	8.77	8.392	8.165
MORLD 2024.10		-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	7.532	6.263	7.869	8.04	7.816
HierVAE 2024.10		-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	9.487	6.812	8.081	8.978	8.285
GDSS 2024.10		-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	9.967	7.775	9.459	9.224	8.926
MOOD 2024.10		-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	10.409	7.947	10.487	10.421	9.575
Twigs 2024.10		-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	10.449	8.182	10.542	10.343	9.678