Molecular Classification on MoleculeNet benchmark leaderboard · SOTA2 Research

Molecular Classification on MoleculeNet

0.857BACEUni-Mol

Evaluation Results

Method	Links
Uni-Mol2022.11		0.857	0.729	0.919	0.808	0.659	0.796	0.77
MI-MoE-GIN2026.01		0.8515	0.9046	0.8904	—	0.6072	0.8039	0.8115
HiGNN2026.01		0.8454	0.8612	0.7954	—	0.6028	0.8157	0.7841
Uni-Mol2026.01		0.8357	0.8786	0.8073	—	0.6123	0.814	0.7896
MolCLR2026.01		0.8284	0.8766	0.8574	—	0.5813	0.7843	0.7856
HiMol2026.01		0.8244	0.8886	0.6619	—	0.5778	0.8081	0.7522
MI-MoE-ViSNet2026.01		0.8237	0.8868	0.8939	—	0.5972	0.7814	0.7966
MI-MoE-SchNet2026.01		0.8219	0.8969	0.9271	—	0.6142	0.8043	0.8129
AttentiveFP2026.01		0.8174	0.8786	0.7565	—	0.5877	0.8223	0.7725
D-MPNN2026.01		0.816	0.9028	0.8019	—	0.5881	0.8154	0.7848
ChemBERTa2026.01		0.8141	0.8843	0.839	—	0.608	0.7848	0.786
MI-MoE-PaiNN2026.01		0.8131	0.8795	0.9085	—	0.5878	0.8069	0.7992
DA-MoE2026.01		0.796	0.8683	0.7511	—	0.5561	0.74	0.7423
TopExpert2026.01		0.772	0.8705	0.7582	—	0.5961	0.7768	0.7547
ResGAT2026.01		0.7549	0.8711	0.8109	—	0.614	0.7983	0.7698
GAL 30B2022.11		0.727	0.596	0.822	0.759	0.613	0.685	0.687
GAL 120B2022.11		0.617	0.661	0.826	0.745	0.632	0.689	0.69
GAL 6.7B2022.11		0.584	0.535	0.784	0.722	0.559	0.639	0.64
GAL 1.3B2022.11		0.576	0.604	0.589	0.724	0.54	0.606	0.619
GAL 125M2022.11		0.561	0.393	0.518	0.702	0.559	0.543	0.581