Initial Structure to Relaxed Energy (IS2RE) on OC20 IS2RE (test)

0.4143Energy MAE (Avg)Uni-Mol+

Evaluation Results

Method
Uni-Mol+2023.03	0.4143	0.3745	0.476	0.398	0.4086	11.29	6.05	9.53	6.06	8.23	—
GNS + Noisy Nodes2021.06	0.437	—	—	—	—	—	—	—	—	0.08	—
DRFormer2023.03	0.4509	0.3865	0.5435	0.406	0.4677	9.18	4.01	8.39	4.33	6.48	—
GNS + Noisy Nodes2021.06	0.465	—	—	—	—	—	—	—	—	0.047	—
Equiformer + Noisy Nodes2022.06	0.466	0.4171	0.5479	0.4248	0.4741	7.71	3.7	7.15	4.07	5.66	24
EquiFormer2023.03	0.466	0.4171	0.5479	0.4248	0.4741	7.71	3.7	7.15	4.07	5.66	—
Graphormer2022.06	0.4722	0.3976	0.5719	0.4166	0.5029	8.97	3.45	8.18	3.79	6.1	372
Graphormer-3D2023.03	0.4722	0.3976	0.5719	0.4166	0.5029	8.97	3.45	8.18	3.79	6.1	—
GNS + Noisy Nodes2022.06	0.4728	0.4219	0.5678	0.4366	0.4651	9.12	4.25	8.01	4.64	6.5	56
GNS2023.03	0.4728	0.4219	0.5678	0.4366	0.4651	9.12	4.25	8.01	4.64	6.5	—
SpinConv2021.06	0.569	—	—	—	—	—	—	—	—	0.0382	—
SphereNet2021.06	0.571	—	—	—	—	—	—	—	—	0.0409	—
DimeNet++2021.06	0.576	—	—	—	—	—	—	—	—	0.041	—
Equiformer2022.06	0.5858	0.5037	0.6881	0.5213	0.6301	0.0514	0.0241	0.0467	0.0269	0.0373	—
EquiFormer2023.03	0.5858	0.5037	0.6881	0.5213	0.6301	5.14	2.41	4.67	2.69	3.73	—
SEGNN2022.06	0.6101	0.5327	0.6921	0.5369	0.679	0.0537	0.0246	0.0491	0.0263	0.0384	—
SphereNet2022.06	0.6186	0.5625	0.7033	0.5708	0.6378	0.0447	0.0229	0.0409	0.0241	0.0332	—
SphereNet2023.03	0.6188	0.563	0.703	0.571	0.638	4.47	2.29	4.09	2.41	3.32	—
SpinConv2022.06	0.631	0.5583	0.723	0.5687	0.6738	0.0408	0.0226	0.0382	0.0233	0.0312	—
DimeNet++2023.03	0.631	0.562	0.725	0.576	0.661	4.25	2.07	4.1	2.41	3.21	—
DimeNet++2022.06	0.6311	0.5621	0.7252	0.5756	0.6613	0.0425	0.0207	0.041	0.0241	0.0321	—
SphereNet2021.06	0.638	—	—	—	—	—	—	—	—	0.0241	—
DimeNet++2021.06	0.661	—	—	—	—	—	—	—	—	0.0241	—
SchNet2021.06	0.662	—	—	—	—	—	—	—	—	0.0294	—
SpinConv2021.06	0.674	—	—	—	—	—	—	—	—	0.0233	—
PaiNN2022.06	0.6763	0.575	0.783	0.604	0.743	0.0346	0.0197	0.0346	0.0228	0.0279	—
SchNet2022.06	0.6846	0.6387	0.7342	0.6616	0.7037	0.0296	0.0233	0.0294	0.0221	0.0261	—
SchNet2023.03	0.6848	0.639	0.734	0.662	0.704	2.96	2.33	2.94	2.21	2.61	—
SchNet2021.06	0.704	—	—	—	—	—	—	—	—	0.0221	—
CGCNN2022.06	0.7509	0.6149	0.9155	0.6219	0.8511	0.034	0.0193	0.031	0.02	0.0261	—
CGCNN2021.06	—	0.6149	0.9155	0.6219	0.8511	3.4	1.93	3.1	2	—	—
DimeNet++2021.06	—	0.562	0.7252	0.5756	0.6613	4.25	2.07	4.1	2.41	—	—
DimeNet++2021.06	—	0.6908	0.6842	0.7027	0.6834	4.25	3.36	3.76	3.52	—	—
DimeNet++ - force-only + energy-only2021.06	—	0.5124	0.5744	0.5935	0.6126	6.12	4.29	5.07	3.85	—	—
DimeNet++ - large force-only + energy-only2021.06	—	0.5034	0.543	0.5789	0.6113	6.57	4.34	5.09	3.93	—	—
Median baseline2021.06	—	1.7499	1.8793	1.709	1.6636	0.71	0.72	0.89	0.74	—	—
SchNet2021.06	—	0.6387	0.7342	0.6616	0.7037	2.96	2.33	2.94	2.21	—	—
SpinConv2021.06	—	0.5583	0.723	0.5687	0.6738	4.08	2.26	3.82	2.33	—	—
SpinConv (force-centric)2021.06	—	0.4235	0.4415	0.4572	0.4245	9.37	6.75	8.49	6.76	—	—