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ResearchFormerly WizWand

DFT energy prediction on KIM Si

0.3719MAE (Config Level)SchNet
0.3214720.6618611.002251.342639Oct 14, 2022
Updated 8mo ago

Evaluation results

MethodLinks
SchNetLabel Augmentation=true, Multi-task Pretraining=true2022.100.37190.04927.17
SchNetLabel Augmentation=true, Multi-task Pretraining=false2022.100.40150.054919.99
SchNetLabel Augmentation=false, Multi-task Pretraining=true2022.100.40340.056918.4
GemNetLabel Augmentation=true, Multi-task Pretraining=true2022.100.46510.047611.12
GemNetLabel Augmentation=true, Multi-task Pretraining=false2022.100.46910.05117.55
SchNetLabel Augmentation=false, Multi-task Pretraining=false2022.100.48050.0718—
GemNetLabel Augmentation=false, Multi-task Pretraining=true2022.100.50240.05312.48
GemNetLabel Augmentation=false, Multi-task Pretraining=false2022.100.51380.0546—
SOAPNetLabel Augmentation=true, Multi-task Pretraining=true2022.100.53070.065731.88
SOAPNetLabel Augmentation=true, Multi-task Pretraining=false2022.100.55950.070427.58
SOAPNetLabel Augmentation=false, Multi-task Pretraining=true2022.100.57170.073325.28
CGCNNLabel Augmentation=true, Multi-task Pretraining=true2022.100.74350.100524.44
CGCNNLabel Augmentation=true, Multi-task Pretraining=false2022.100.74760.10522.61
SOAPNetLabel Augmentation=false, Multi-task Pretraining=false2022.100.77060.0975—
CGCNNLabel Augmentation=false, Multi-task Pretraining=true2022.100.84570.125310.16
CGCNNLabel Augmentation=false, Multi-task Pretraining=false2022.100.93140.141—
Best EIPLabel Augmentation=false, Multi-task Pretraining=false2022.101.63260.2524—