Goal-directed molecular optimization on PMO

2.972Amlodipine MPOSynNet GA

Evaluation Results

Method
SynNet GA2024.09	2.972	2.81	2.528	3.352	2.851	—	3.471	2.423	2.694	3.941	3.516	3.006	3.185	3.369	3.705	0.2883	3.895	3.322	2.807	2.535	3.285	2.646	—	—	—	2.407	2.91	—
dREINFORCE2024.09	2.885	2.594	2.683	3.277	3.173	—	4.301	2.273	2.448	4.158	3.618	2.945	3.339	3.345	4.048	0.2848	3.847	3.365	3.151	2.932	3.505	2.755	—	—	—	2.42	2.991	—
GenMol2026.02	0.81	0.937	0.826	0.96	0.995	0.894	0.986	0.942	0.833	0.906	0.398	0.359	0.982	0.876	0.718	0.942	0.821	0.628	0.584	0.692	0.867	0.584	17.54	—	—	—	—	—
Genetic GFN2026.02	0.761	0.949	0.802	0.733	0.974	0.856	0.881	0.969	0.897	0.764	0.379	0.294	0.708	0.86	0.595	0.942	0.819	0.615	0.634	0.583	0.511	0.552	16.078	—	—	—	—	—
F-RAG2026.02	0.749	0.977	0.778	0.936	0.992	0.856	0.969	0.955	0.85	0.904	0.34	0.323	0.671	0.866	0.681	0.939	0.82	0.576	0.601	0.584	0.448	0.486	16.301	—	—	—	—	—
Mol GA2026.02	0.74	0.928	0.629	0.656	0.95	0.835	0.894	0.926	0.894	0.835	0.329	0.284	0.762	0.853	0.61	0.941	0.83	0.568	0.677	0.544	0.487	0.514	15.686	—	—	—	—	—
GP BO2026.02	0.72	0.964	0.573	0.672	0.902	0.806	0.877	0.911	0.828	0.785	0.408	0.349	0.93	0.833	0.651	0.947	0.81	0.529	0.474	0.727	0.756	0.499	16.304	—	—	—	—	—
SynGBO2026.02	0.67	0.947	0.856	0.831	0.981	0.833	0.924	0.975	0.875	0.91	0.357	0.349	0.759	0.856	0.774	0.94	0.839	0.541	0.454	0.647	0.579	0.529	16.426	—	—	—	—	—
GRXForm2026.02	0.666	0.97	0.862	0.944	0.991	0.829	0.928	0.962	0.795	0.914	0.358	0.277	0.954	0.848	0.569	0.942	0.833	0.588	0.513	0.691	0.504	0.495	16.433	—	—	—	—	—
REINVENT2026.02	0.644	0.881	0.717	0.662	0.957	0.781	0.885	0.942	0.838	0.782	0.363	0.281	0.634	0.834	0.535	0.941	0.77	0.551	0.47	0.544	0.458	0.533	15.003	—	—	—	—	—
MOLLIBRA-L2026.01	0.619	0.974	0.709	0.633	0.967	0.741	0.723	0.841	0.828	0.495	0.263	0.282	0.63	0.828	0.526	0.932	0.777	0.536	0.434	0.615	0.412	0.445	14.208	—	—	—	—	—
SynNet GA2024.09	0.588	0.613	0.436	0.608	0.981	—	0.779	0.907	0.729	0.481	0.242	0.271	0.478	0.784	0.552	0.946	0.785	0.49	0.316	0.361	0.288	0.477	—	—	—	0.781	0.131	—
dREINFORCE2024.09	0.579	0.568	0.439	0.639	0.952	—	0.777	0.901	0.693	0.666	0.232	0.302	0.442	0.806	0.539	0.944	0.794	0.509	0.308	0.375	0.285	0.478	—	—	—	0.755	0.149	—
MOLLIBRA-G2026.01	0.578	0.904	0.418	0.635	0.867	0.782	0.52	0.905	0.818	0.376	0.335	0.222	0.73	0.765	0.527	0.928	0.757	0.555	0.424	0.437	0.451	0.443	13.376	—	—	—	—	—
Tripp’s GP BO2026.01	0.555	0.847	0.471	0.605	0.551	0.755	0.477	0.89	0.819	0.398	0.331	0.225	0.556	0.748	0.516	0.929	0.752	0.495	0.353	0.418	0.459	0.419	12.569	—	—	—	—	—
LICO2026.01	0.541	0.656	0.447	0.596	0.859	0.7	0.617	0.779	0.672	0.336	0.217	0.193	0.423	0.759	0.473	0.925	0.687	0.48	0.315	0.343	0.292	0.404	11.714	—	—	—	—	—
Genetic GFN2026.01	0.534	0.664	0.447	0.604	0.809	0.682	0.637	0.738	0.656	0.409	0.219	0.204	0.414	0.763	0.462	0.928	0.623	0.485	0.227	0.377	0.277	0.4	11.559	—	—	—	—	—
MOLLEO2026.01	0.529	0.77	0.365	0.603	0.951	0.714	0.631	0.603	0.601	0.359	0.157	0.207	0.389	0.795	0.469	0.926	0.747	0.491	0.258	0.425	0.271	0.405	11.665	—	—	—	—	—
Graph GA2026.01	0.501	0.583	0.424	0.581	0.833	0.666	0.523	0.735	0.63	0.301	0.208	0.181	0.362	0.751	0.435	0.914	0.62	0.461	0.229	0.322	0.267	0.374	10.901	—	—	—	—	—
MolReAct2026.04	0.482	—	0.364	—	0.973	0.712	0.684	—	—	0.5	0.17	0.168	—	0.787	0.473	—	0.777	—	0.337	—	—	0.423	—	0.552	0.88	—	—	—
REINVENT2026.01	0.472	0.496	0.37	0.572	0.775	0.65	0.589	0.725	0.63	0.315	0.205	0.188	0.379	0.737	0.404	0.921	0.574	0.447	0.261	0.311	0.246	0.406	10.673	—	—	—	—	—
SynFormer2026.04	0.445	—	0.344	—	0.993	0.716	0.605	—	—	0.466	0.221	0.149	—	0.791	0.439	—	0.746	—	0.281	—	—	0.41	—	0.496	0.909	—	—	—
ReaSyn2026.04	0.432	—	0.222	—	0.989	0.669	0.649	—	—	0.454	0.172	0.164	—	0.726	0.378	—	0.606	—	0.281	—	—	0.322	—	0.448	0.915	—	—	—
Graph GA2026.04	0.413	—	0.21	—	0.808	0.613	0.678	—	—	0.386	0.134	0.141	—	0.658	0.335	—	0.245	—	0.236	—	—	0.293	—	0.426	0.877	—	—	—