Goal-directed Molecule Design on GuacaMol

1Osimertinib MPO ScoreGEGL

Updated 8mo ago

Evaluation results

Method
GEGL2023.12	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-MGPT2023.12	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 GA2023.12	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	—	—	—	—
PABLO2026.01	0.919	—	—	—	—	—	—	—	—	0.398	0.339	0.934	0.893	—	0.853	0.773	0.606	0.951	—	—	7.439	0.772	1	—	—
REINVENT2026.01	0.909	—	—	—	—	—	—	—	—	0.399	0.332	0.91	0.865	—	0.735	0.08	0.478	0.197	—	—	5.549	0.644	3	—	—
SMILES LSTM2023.12	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	—	—	—	—
Reinvent2023.12	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 GA2023.12	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 GA2026.01	0.88	—	—	—	—	—	—	—	—	0.35	0.324	0.845	0.81	—	0.783	0.689	0.421	0	—	—	5.727	0.625	2	—	—
dataset2023.12	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	—	—	—	—
DST2026.01	0.827	0.281	0.201	—	—	—	—	—	—	—	—	0.778	0.752	—	0.582	0.205	0.344	0	—	—	4.472	0.502	13	—	—
MIMOSA2026.01	0.817	0.296	0.238	—	—	—	—	—	—	—	—	0.743	0.773	—	0.594	0.209	0.287	0	—	—	4.514	0.557	12	—	—
MolPAL2026.01	0.816	0.309	0.273	—	—	—	—	—	—	—	—	0.709	0.556	—	0.651	0.117	0.286	0	—	—	4.221	0.504	16	—	—
GFlowNet-AL2026.01	0.812	—	—	—	—	—	—	—	—	—	—	0.732	0.705	—	0.466	0.028	0.048	—	—	—	3.675	0.464	24	0.229	0.191
MARS2026.01	0.809	0.233	0.203	—	—	—	—	—	—	—	—	0.755	0.776	—	0.546	0.083	0.296	0	—	—	4.189	0.488	17	—	—
VAE BO2026.01	0.802	0.231	0.206	—	—	—	—	—	—	—	—	0.707	0.564	—	0.593	0.244	0.379	0.064	—	—	4.272	0.482	15	—	—
Screening2026.01	0.801	0.271	0.244	—	—	—	—	—	—	—	—	0.706	0.532	—	0.613	0.142	0.28	0	—	—	4.089	0.5	18	—	—
VAE BO2026.01	0.801	0.267	0.222	—	—	—	—	—	—	—	—	0.719	0.598	—	0.611	0.114	0.139	0.064	—	—	4.019	0.484	19	—	—
GFlowNet2023.12	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 MCTS2023.12	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+D2026.01	0.784	0.219	0.161	—	—	—	—	—	—	—	—	0.737	0.775	—	0.527	0.482	0.359	0	—	—	4.381	0.337	14	—	—
Graph MCTS2026.01	0.738	—	—	—	—	—	—	—	—	—	—	0.611	0.369	—	0.483	0.21	0.166	—	—	—	3.301	0.334	25	0.242	0.148
MolDQN2026.01	0.699	—	—	—	—	—	—	—	—	—	—	0.532	0.171	—	0.383	0.015	0.042	—	—	—	2.42	0.282	26	0.188	0.108