ChemRL-GEM: Geometry Enhanced Molecular Representation Learning for Property Prediction

Benchmark Model Rank Results
molecular-property-prediction-onChemRL-GEMRMSE: 0.66
molecular-property-prediction-on-bace-1ChemRL-GEMROC-AUC: 85.6
molecular-property-prediction-on-bbbp-1ChemRL-GEMROC-AUC: 72.4
molecular-property-prediction-on-clintox-1ChemRL-GEMROC-AUC: 90.1Molecules (M): 20
molecular-property-prediction-on-esolChemRL-GEMRMSE: 0.798
molecular-property-prediction-on-freesolvChemRL-GEMRMSE: 1.877
molecular-property-prediction-on-qm7ChemRL-GEMMAE: 58.9
molecular-property-prediction-on-qm8ChemRL-GEMMAE: 0.0171
molecular-property-prediction-on-qm9ChemRL-GEMMAE: 0.00746
molecular-property-prediction-on-sider-1ChemRL-GEMROC-AUC: 67.2
molecular-property-prediction-on-tox21-1ChemRL-GEMROC-AUC: 78.1
molecular-property-prediction-on-toxcast-1ChemRL-GEMROC-AUC: 69.2