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Formation energy per site prediction on 2D Materials Defect Dataset (10-fold splits)

4MAE (eV/site)MEGNet(Sparse)
-53.52334.747231,111.26Dec 23, 2025

Evaluation results

MethodLinks
MEGNet(Sparse)Material=MoS2, Density=low2025.124
MEGNet(Sparse)Material=WSe2, Density=low2025.126
CatBoostMaterial=MoS2, Density=low2025.1212.6
SymbolicMaterial=MoS2, Density=low2025.1213
CatBoostMaterial=WSe2, Density=low2025.1216.3
MEGNet(Sparse)Material=MoS2, Density=high2025.1223
MEGNet(Sparse)Material=WSe2, Density=high2025.1223
SymbolicMaterial=WSe2, Density=low2025.1230
MEGNet(Sparse)Material=InSe, Density=high2025.1235
GemNetMaterial=WSe2, Density=low2025.1242
GemNetMaterial=MoS2, Density=low2025.1244
MEGNet(Sparse)Material=GaSe, Density=high2025.1248
SymbolicMaterial=MoS2, Density=high2025.1250
MEGNetMaterial=MoS2, Density=low2025.1258
SchNetMaterial=MoS2, Density=low2025.1265
MEGNetMaterial=WSe2, Density=low2025.1265
SymbolicMaterial=InSe, Density=high2025.1270
SymbolicMaterial=WSe2, Density=high2025.1274
SchNetMaterial=WSe2, Density=low2025.1285
MEGNetMaterial=InSe, Density=high2025.1295
SymbolicMaterial=GaSe, Density=high2025.1298
CatBoostMaterial=GaSe, Density=high2025.12103
MEGNetMaterial=GaSe, Density=high2025.12107
MEGNetMaterial=WSe2, Density=high2025.12112
MEGNet(Sparse)Material=h-BN, Density=high2025.12127
MEGNetMaterial=MoS2, Density=high2025.12136
CatBoostMaterial=MoS2, Density=high2025.12136
CatBoostMaterial=InSe, Density=high2025.12137
CatBoostMaterial=WSe2, Density=high2025.12162
GemNetMaterial=GaSe, Density=high2025.12230
SchNetMaterial=GaSe, Density=high2025.12245
GemNetMaterial=InSe, Density=high2025.12247
SchNetMaterial=InSe, Density=high2025.12268
SymbolicMaterial=h-BN, Density=high2025.12295
SchNetMaterial=MoS2, Density=high2025.12321
CatBoostMaterial=h-BN, Density=high2025.12363
MEGNetMaterial=h-BN, Density=high2025.12496
GemNetMaterial=MoS2, Density=high2025.12535
SchNetMaterial=WSe2, Density=high2025.12536
GemNetMaterial=WSe2, Density=high2025.12575
GemNetMaterial=h-BN, Density=high2025.12697
SchNetMaterial=h-BN, Density=high2025.121,442