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Goal-directed Molecule Design on GuacaMol

1Osimertinib MPO Score

GEGL

Updated 4d ago

Evaluation Results

Method
GEGL 2023.12	1	1	0.552	1	1	1	1	1	1	0.455	0.437	1	0.933	0.833	0.905	0.749	0.763	1	1	1	17.627	-	-	-	-
MolRL-MGPT 2023.12	0.977	1	1	1	1	1	1	1	0.939	0.449	0.422	1	0.939	0.81	0.906	0.823	0.79	0.997	1	1	18.052	-	-	-	-
Graph GA 2023.12	0.953	1	1	1	1	1	1	0.971	0.982	0.406	0.432	0.998	0.92	0.792	0.894	0.891	0.754	0.99	1	1	17.983	-	-	-	-
PABLO 2026.01	0.919	-	-	-	-	-	-	-	-	0.398	0.339	0.934	0.893	-	0.853	0.773	0.606	0.951	-	-	7.439	0.772	1	-	-
REINVENT 2026.01	0.909	-	-	-	-	-	-	-	-	0.399	0.332	0.91	0.865	-	0.735	0.08	0.478	0.197	-	-	5.549	0.644	3	-	-
SMILES LSTM 2023.12	0.907	1	1	1	1	1	1	0.993	0.879	0.438	0.422	0.959	0.855	0.808	0.894	0.545	0.669	0.978	0.996	0.998	17.34	-	-	-	-
Reinvent 2023.12	0.889	1	1	1	1	1	1	0.999	0.877	0.434	0.395	1	0.895	0.764	0.888	0.539	0.59	0.095	0.994	0.99	16.35	-	-	-	-
SMILES GA 2023.12	0.886	0.732	0.515	0.598	0.834	0.907	0.79	0.829	0.889	0.334	0.38	0.931	0.881	0.661	0.722	0.689	0.413	0.552	0.97	0.885	14.396	-	-	-	-
Graph GA 2026.01	0.88	-	-	-	-	-	-	-	-	0.35	0.324	0.845	0.81	-	0.783	0.689	0.421	0	-	-	5.727	0.625	2	-	-
dataset 2023.12	0.839	0.505	0.419	0.456	0.595	0.719	0.629	0.684	0.747	0.334	0.351	0.817	0.792	0.575	0.696	0.509	0.547	0.259	0.933	0.738	12.144	-	-	-	-
DST 2026.01	0.827	0.281	0.201	-	-	-	-	-	-	-	-	0.778	0.752	-	0.582	0.205	0.344	0	-	-	4.472	0.502	13	-	-
MIMOSA 2026.01	0.817	0.296	0.238	-	-	-	-	-	-	-	-	0.743	0.773	-	0.594	0.209	0.287	0	-	-	4.514	0.557	12	-	-
MolPAL 2026.01	0.816	0.309	0.273	-	-	-	-	-	-	-	-	0.709	0.556	-	0.651	0.117	0.286	0	-	-	4.221	0.504	16	-	-
GFlowNet-AL 2026.01	0.812	-	-	-	-	-	-	-	-	-	-	0.732	0.705	-	0.466	0.028	0.048	-	-	-	3.675	0.464	24	0.229	0.191
MARS 2026.01	0.809	0.233	0.203	-	-	-	-	-	-	-	-	0.755	0.776	-	0.546	0.083	0.296	0	-	-	4.189	0.488	17	-	-
VAE BO 2026.01	0.802	0.231	0.206	-	-	-	-	-	-	-	-	0.707	0.564	-	0.593	0.244	0.379	0.064	-	-	4.272	0.482	15	-	-
Screening 2026.01	0.801	0.271	0.244	-	-	-	-	-	-	-	-	0.706	0.532	-	0.613	0.142	0.28	0	-	-	4.089	0.5	18	-	-
VAE BO 2026.01	0.801	0.267	0.222	-	-	-	-	-	-	-	-	0.719	0.598	-	0.611	0.114	0.139	0.064	-	-	4.019	0.484	19	-	-
GFlowNet 2023.12	0.792	0.409	0.211	0.342	0.586	0.458	0.396	0.535	0.224	0.218	0.195	0.715	0.68	0.459	0.43	0.042	0.072	0	0.587	0.475	7.826	-	-	-	-
Graph MCTS 2023.12	0.784	0.355	0.311	0.311	0.38	0.749	0.402	0.41	0.631	0.225	0.17	0.695	0.616	0.385	0.533	0.458	0.488	0.04	0.59	0.478	9.009	-	-	-	-
GA+D 2026.01	0.784	0.219	0.161	-	-	-	-	-	-	-	-	0.737	0.775	-	0.527	0.482	0.359	0	-	-	4.381	0.337	14	-	-
Graph MCTS 2026.01	0.738	-	-	-	-	-	-	-	-	-	-	0.611	0.369	-	0.483	0.21	0.166	-	-	-	3.301	0.334	25	0.242	0.148
MolDQN 2026.01	0.699	-	-	-	-	-	-	-	-	-	-	0.532	0.171	-	0.383	0.015	0.042	-	-	-	2.42	0.282	26	0.188	0.108