SOTA Energy and force prediction benchmarks and papers with code

Benchmarks

Dataset Name	SOTA Method	Metric
MD17 Salicylic acid (test)	SchNet	Energy MAE (kcal/mol)0.1	12	4d ago
MD17 Malonaldehyde (test)	SchNet	Energy MAE0.08	12	4d ago
MD17 Toluene (test)	SchNet	Energy MAE (kcal/mol)0.09	12	4d ago
MD17 Benzene (test)	DTNN	Energy MAE (kcal/mol)0.04	12	4d ago
3BPA (Dihedral slices)	MACE	Energy RMSE7.8	10	4d ago
MD17	2F-Dis.	Aspirin Force Error (kcal/mol/Å)0.1393	9	4d ago
MD17 Ethanol (test)	PhysNet-ens5	Force MAE (kcal/mol/Å)0.02	9	4d ago
Water (test)	MACE	MAE E (meV/at.)15.7	8	4d ago
MD17 Aspirin (test)		Force MAE (kcal/mol/Å)0.02	8	4d ago
MD17 (test)	NequIP	Energy Error (meV)5.7	7	4d ago
QM7-X full (unknown molecules / unknown conformations)	SPOOKYNET	Energy MAE13.151	6	4d ago
QM7-X known molecules unknown conformations full	SPOOKYNET	Energy MAE10.62	6	4d ago
acetylacetone 600 K (test)	ICTP_sym	E-RMSE (meV)4.43	6	4d ago
acetylacetone 300 K (test)	ICTP_full	Energy RMSE (meV)0.75	6	4d ago
rMD17 Uracil (test)	TensorNet	Energy (E)0.4	6	4d ago
Revised MD17 Toluene (test)	TensorNet	Energy0.3	6	4d ago
MD17 Salicylic acid Revised (test)	TensorNet	Energy0.9	6	4d ago
MD17 Paracetamol Revised (test)	TensorNet	Energy1.3	6	4d ago
Revised MD17 Naphthalene (test)	NequIP	Energy0.9	6	4d ago
rMD17 Malonaldehyde (test)	Allegro	Energy Error0.6	6	4d ago
rMD17 Ethanol (test)	NequIP	Energy0.4	6	4d ago
Revised MD17 Benzene (test)	TensorNet	Energy Error0.02	6	4d ago
rMD17 Azobenzene (test)	TensorNet	Energy (E)0.7	6	4d ago
rMD17 Aspirin (test)	MACE	Energy2.2	6	4d ago
MD17 Naphtalene (test)	SchNet	Energy MAE (kcal/mol)0.11	5	4d ago

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