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Energy Prediction research benchmarks – Page 2 · SOTA2 Research

Energy Prediction

Benchmarks

Dataset NameSOTA MethodSort

Dataset NameSOTA methodMetricTrendResultsLast Updated

MD22 AT-AT (test)

0.009RMSE per atom

4

Jun 4, 2026

Wiggle150 LAMBench

9.5MAE (kcal/mol)

4

Mar 4, 2026

MD17 uracil Revised

0.012MAE

3

Feb 26, 2026

MD17 toluene Revised

0.005MAE

3

Feb 26, 2026

MD17 salicyl. Revised

0.017MAE

3

Feb 26, 2026

MD17 paracet. Revised

0.03MAE

3

Feb 26, 2026

MD17 benzene Revised

0.001MAE

3

Feb 26, 2026

MD17 aspirin Revised

0.047MAE

3

Feb 26, 2026

MD22 DHA (test)

0.004RMSE per atom

2

Jun 4, 2026

Transformer Models Energy Data (PC2)

Strubell et al.

55.1BERT-base Performance Score

2

Feb 26, 2026

Transformer Models Energy Data PC1

Strubell et al.

57.9BERT-base Score

2

Feb 26, 2026

Page 2 of 2

Popular datasets

MD17 MD22 Transformer Models Energy Data MD OC20

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