diff --git a/training/results/README.md b/training/results/README.md index dfc8add7..81d1d7ff 100644 --- a/training/results/README.md +++ b/training/results/README.md @@ -71,6 +71,7 @@ ESOL consists of 1128 compounds as smiles and their corresponding water solubili | MAT | 4.0.0 | 400 | 0.5064 ± 0.0299 | 0.7194 ± 0.0630 | | MEGAN | 4.0.0 | 400 | **0.4281 ± 0.0201** | **0.6062 ± 0.0252** | | Megnet | 4.0.0 | 800 | 0.5679 ± 0.0310 | 0.8196 ± 0.0480 | +| MoGAT | 4.0.0 | 200 | 0.4797 ± 0.0114 | 0.6533 ± 0.0114 | | MXMNet | 4.0.0 | 900 | 0.6486 ± 0.0633 | 1.0123 ± 0.2059 | | NMPN | 4.0.0 | 800 | 0.5046 ± 0.0266 | 0.7193 ± 0.0607 | | PAiNN | 4.0.0 | 250 | 0.4857 ± 0.0598 | 0.6650 ± 0.0674 | @@ -186,6 +187,7 @@ Materials Project dataset from Matbench with 636 crystal structures and their co |:-----------------------------|:--------|---------:|:-------------------------|:--------------------------| | CGCNN.make_crystal_model | 4.0.0 | 1000 | 57.6974 ± 18.0803 | 140.6167 ± 44.8418 | | DimeNetPP.make_crystal_model | 4.0.0 | 780 | 50.2880 ± 11.4199 | 126.0600 ± 38.3769 | +| Megnet.make_crystal_model | 4.0.0 | 1000 | 51.1735 ± 9.1746 | 123.4178 ± 32.9582 | | PAiNN.make_crystal_model | 4.0.0 | 800 | 49.3889 ± 11.5376 | 121.7087 ± 30.0472 | | Schnet.make_crystal_model | 4.0.0 | 800 | **45.2412 ± 11.6395** | **115.6890 ± 39.0929** | @@ -264,9 +266,11 @@ TUDataset of proteins that are classified as enzymes or non-enzymes. Nodes repre QM7 dataset is a subset of GDB-13. Molecules of up to 23 atoms (including 7 heavy atoms C, N, O, and S), totalling 7165 molecules. We use dataset-specific 5-fold cross-validation. The atomization energies are given in kcal/mol and are ranging from -800 to -2000 kcal/mol). -| model | kgcnn | epochs | MAE [kcal/mol] | RMSE [kcal/mol] | -|:--------|:--------|---------:|:-----------------------|:------------------------| -| Schnet | 4.0.0 | 800 | **3.4313 ± 0.4757** | **10.8978 ± 7.3863** | +| model | kgcnn | epochs | MAE [kcal/mol] | RMSE [kcal/mol] | +|:--------|:--------|---------:|:-----------------------|:-----------------------| +| Megnet | 4.0.0 | 800 | **1.5180 ± 0.0802** | **3.0321 ± 0.1936** | +| NMPN | 4.0.0 | 500 | 7.2907 ± 0.9061 | 38.1446 ± 12.1445 | +| Schnet | 4.0.0 | 800 | 3.4313 ± 0.4757 | 10.8978 ± 7.3863 | #### QM9Dataset