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Models/Allegro

Allegro

Reported on 18 benchmarks across 2 tasks · 1 paper · 18 SOTA

Note: results are matched by exact model name. Different papers may use the same name for different model variants.

Miscellaneous9 results

Formation EnergyonAspirin
MAE· 2023-10-03
14.36
best: 9.27 (NequIP)
SOTA
EGraFFBench: Evaluation of Equivariant Graph Neural Network Force Fields for Atomistic Simulations arXiv:2310.02428
Formation EnergyonLiPS20
MAE· 2023-10-03
33.17
best: 14.05 (MACE)
SOTA
EGraFFBench: Evaluation of Equivariant Graph Neural Network Force Fields for Atomistic Simulations arXiv:2310.02428
Formation EnergyonNaphthalene
MAE· 2023-10-03
5.82
best: 2.66 (NequIP)
SOTA
EGraFFBench: Evaluation of Equivariant Graph Neural Network Force Fields for Atomistic Simulations arXiv:2310.02428
Formation EnergyonEthanol
MAE· 2023-10-03
6.94
best: 4.99 (NequIP)
SOTA
EGraFFBench: Evaluation of Equivariant Graph Neural Network Force Fields for Atomistic Simulations arXiv:2310.02428
Formation Energyon3BPA
MAE· 2023-10-03
4.13
best: 3.15 (NequIP)
SOTA
EGraFFBench: Evaluation of Equivariant Graph Neural Network Force Fields for Atomistic Simulations arXiv:2310.02428
Formation EnergyonAcetylacetone
MAE· 2023-10-03
0.92
SOTA
EGraFFBench: Evaluation of Equivariant Graph Neural Network Force Fields for Atomistic Simulations arXiv:2310.02428
Formation EnergyonGeTe
MAE· 2023-10-03
1009.4
SOTA
EGraFFBench: Evaluation of Equivariant Graph Neural Network Force Fields for Atomistic Simulations arXiv:2310.02428
Formation EnergyonSalicylic Acid
MAE· 2023-10-03
8.59
best: 6.29 (NequIP)
SOTA
EGraFFBench: Evaluation of Equivariant Graph Neural Network Force Fields for Atomistic Simulations arXiv:2310.02428
Formation EnergyonLiPS
MAE· 2023-10-03
31.75
best: 28 (BOTNet)
SOTA
EGraFFBench: Evaluation of Equivariant Graph Neural Network Force Fields for Atomistic Simulations arXiv:2310.02428

Medical9 results

Atomistic DescriptiononAspirin
MAE· 2023-10-03
14.36
best: 9.27 (NequIP)
SOTA
EGraFFBench: Evaluation of Equivariant Graph Neural Network Force Fields for Atomistic Simulations arXiv:2310.02428
Atomistic DescriptiononLiPS20
MAE· 2023-10-03
33.17
best: 14.05 (MACE)
SOTA
EGraFFBench: Evaluation of Equivariant Graph Neural Network Force Fields for Atomistic Simulations arXiv:2310.02428
Atomistic DescriptiononNaphthalene
MAE· 2023-10-03
5.82
best: 2.66 (NequIP)
SOTA
EGraFFBench: Evaluation of Equivariant Graph Neural Network Force Fields for Atomistic Simulations arXiv:2310.02428
Atomistic DescriptiononEthanol
MAE· 2023-10-03
6.94
best: 4.99 (NequIP)
SOTA
EGraFFBench: Evaluation of Equivariant Graph Neural Network Force Fields for Atomistic Simulations arXiv:2310.02428
Atomistic Descriptionon3BPA
MAE· 2023-10-03
4.13
best: 3.15 (NequIP)
SOTA
EGraFFBench: Evaluation of Equivariant Graph Neural Network Force Fields for Atomistic Simulations arXiv:2310.02428
Atomistic DescriptiononAcetylacetone
MAE· 2023-10-03
0.92
SOTA
EGraFFBench: Evaluation of Equivariant Graph Neural Network Force Fields for Atomistic Simulations arXiv:2310.02428
Atomistic DescriptiononGeTe
MAE· 2023-10-03
1009.4
SOTA
EGraFFBench: Evaluation of Equivariant Graph Neural Network Force Fields for Atomistic Simulations arXiv:2310.02428
Atomistic DescriptiononSalicylic Acid
MAE· 2023-10-03
8.59
best: 6.29 (NequIP)
SOTA
EGraFFBench: Evaluation of Equivariant Graph Neural Network Force Fields for Atomistic Simulations arXiv:2310.02428
Atomistic DescriptiononLiPS
MAE· 2023-10-03
31.75
best: 28 (BOTNet)
SOTA
EGraFFBench: Evaluation of Equivariant Graph Neural Network Force Fields for Atomistic Simulations arXiv:2310.02428