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Initial Structure to Relaxed Energy on OC20 IS2RE (val)

0.3663Energy MAE (ID)

DeMol

Updated 24d ago

Evaluation Results

Method
DeMol 2026.02	0.3663	0.4302	0.3746	0.3804	0.3879	12.04	6.98	10.86	7.01	9.23	-	-
Uni-Mol+ 2023.03	0.3795	0.4526	0.4011	0.4021	0.4088	11.15	6.71	9.9	6.68	8.61	-	-
Unimol+ 2026.02	0.3795	0.4526	0.4011	0.4021	0.4088	11.15	6.71	9.9	6.68	8.61	-	-
TGT-At 2026.02	0.3813	0.4454	0.3917	0.3936	0.403	11.15	6.87	10.47	6.8	8.82	-	-
EquiFormer 2023.03	0.4156	0.4976	0.4165	0.4344	0.441	7.47	4.64	7.19	4.84	6.04	-	-
EquiFormer+NN 2026.02	0.4156	0.4976	0.4165	0.4344	0.441	7.47	4.64	7.19	4.84	6.04	-	-
DRFormer 2023.03	0.4187	0.4863	0.4321	0.4332	0.4425	8.39	5.42	8.12	5.44	6.84	-	-
DRFormer 2026.02	0.4187	0.4863	0.4321	0.4332	0.4425	8.39	5.42	8.12	5.44	6.84	-	-
EquiFormer 2023.03	0.4222	0.542	0.4231	0.4754	0.4657	7.23	3.77	7.13	4.1	5.56	-	-
DRFormer 2026.02	0.4222	0.542	0.4231	0.4754	0.4657	7.23	3.77	7.13	4.1	5.56	-	-
Graphormer-3D 2023.03	0.4329	0.585	0.4441	0.5299	0.498	-	-	-	-	-	-	-
Graphormer-3D 2026.02	0.4329	0.585	0.4441	0.5299	0.498	-	-	-	-	-	-	-
GNS 2023.03	0.47	0.51	0.48	0.46	0.48	-	-	-	-	-	-	-
GNS+NN 2026.02	0.47	0.51	0.48	0.46	0.48	-	-	-	-	-	-	-
Equiformer 2022.06	0.5088	0.6271	0.5051	0.5545	0.5489	4.88	2.93	4.92	2.98	3.93	-	-
SEGNN 2022.06	0.531	0.6432	0.5341	0.5777	0.5715	5.32	2.8	4.89	3.09	4.03	-	-
GNS 2023.03	0.54	0.65	0.55	0.59	0.5825	-	-	-	-	-	-	-
GNS 2026.02	0.54	0.65	0.55	0.59	0.5825	-	-	-	-	-	-	-
MFAENET 2024.06	0.5437	-	-	-	0.5691	-	-	-	-	-	8.809	3,919.8
FAENET 2024.06	0.5446	-	-	-	0.5679	-	-	-	-	-	6.199	3,863.3
(S)EGNN 2022.06	0.5497	0.6851	0.5519	0.6102	0.5992	4.99	2.5	4.71	2.88	3.77	-	-
ComENet 2022.06	0.5558	0.6602	0.5491	0.5901	0.5888	4.17	2.71	4.53	2.83	3.56	-	-
GemNet-T 2022.06	0.5561	0.7342	0.5659	0.6964	0.6382	4.51	2.24	4.37	2.38	3.38	-	-
GemNet-T 2023.03	0.5561	0.7342	0.5659	0.6964	0.6382	4.51	2.24	4.37	2.38	3.38	-	-
GemNet-T 2022.06	0.5561	0.7342	0.5659	0.6964	0.6382	4.51	2.24	4.37	2.38	3.38	-	-
GemNet-T 2026.02	0.5561	0.7342	0.5659	0.6964	0.6382	4.51	2.24	4.37	2.38	3.38	-	-
SphereNet 2022.06	0.5632	0.6682	0.559	0.619	0.6024	4.56	2.7	4.59	2.7	3.64	-	-
SphereNet 2023.03	0.5632	0.6682	0.559	0.619	0.6024	4.56	2.7	4.59	2.7	3.64	-	-
SphereNet 2022.06	0.5632	0.6682	0.559	0.619	0.6023	4.56	2.7	4.59	2.7	3.64	-	-
SphereNet 2026.02	0.5632	0.6682	0.559	0.619	0.6024	4.56	2.7	4.59	2.7	3.64	-	-
DimeNet++ 2022.06	0.5636	0.7127	0.5612	0.6492	0.6217	4.25	2.48	4.4	2.56	3.42	-	-
DimeNet++ 2023.03	0.5636	0.7127	0.5612	0.6492	0.6217	4.25	2.48	4.4	2.56	3.42	-	-
DimeNet++ 2022.06	0.5636	0.7127	0.5612	0.6492	0.6217	4.25	2.48	4.4	2.56	3.42	-	-
DimeNet++ 2026.02	0.5636	0.7127	0.5612	0.6492	0.6217	4.25	2.48	4.4	2.56	3.42	-	-
CGCNN 2022.06	0.6203	0.7426	0.6001	0.6708	0.6585	3.36	2.11	3.53	2.29	2.82	-	-
SchNet 2022.06	0.6465	0.7074	0.6475	0.6626	0.666	2.96	2.22	3.03	2.38	2.65	-	-
SchNet 2023.03	0.6465	0.7074	0.6475	0.6626	0.666	2.96	2.22	3.03	2.38	2.65	-	-
SchNet 2022.06	0.6465	0.7074	0.6475	0.6626	0.666	2.96	2.22	3.03	2.38	2.65	-	-
SchNet 2026.02	0.6465	0.7074	0.6475	0.6626	0.666	2.96	2.22	3.03	2.38	2.65	-	-