Self-Supervised Graph Transformer on Large-Scale Molecular Data

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Benchmark Model Rank Results
molecular-property-prediction-onGROVER (base)#10RMSE: 0.817
molecular-property-prediction-onGROVER (large)#11RMSE: 0.823
molecular-property-prediction-on-bace-1GROVER (base)#8ROC-AUC: 82.6
molecular-property-prediction-on-bace-1GROVER (large)#9ROC-AUC: 81.0
molecular-property-prediction-on-bbbp-1GROVER (base)#18ROC-AUC: 70.0
molecular-property-prediction-on-bbbp-1GROVER (large)#20ROC-AUC: 69.5
molecular-property-prediction-on-clintox-1GROVER (base)#10ROC-AUC: 81.2Molecules (M): 11
molecular-property-prediction-on-clintox-1GROVER (large)#14ROC-AUC: 76.2Molecules (M): 11
molecular-property-prediction-on-freesolvGROVER (base)#17RMSE: 2.176
molecular-property-prediction-on-freesolvGROVER (large)#18RMSE: 2.272
molecular-property-prediction-on-qm7GROVER (large)#3MAE: 92.0
molecular-property-prediction-on-qm7GROVER (base)#5MAE: 94.5
molecular-property-prediction-on-qm8GROVER (base)#5MAE: 0.0218
molecular-property-prediction-on-qm8GROVER (large)#6MAE: 0.0224
molecular-property-prediction-on-qm9GROVER (base)#5MAE: 0.00984
molecular-property-prediction-on-qm9GROVER (large)#6MAE: 0.00986
molecular-property-prediction-on-sider-1GROVER (large)#7ROC-AUC: 65.4
molecular-property-prediction-on-sider-1GROVER (base)#8ROC-AUC: 64.8
molecular-property-prediction-on-tox21-1GROVER (base)#12ROC-AUC: 74.3
molecular-property-prediction-on-tox21-1GROVER (large)#13ROC-AUC: 73.5
molecular-property-prediction-on-toxcast-1GROVER (base)#5ROC-AUC: 65.4
molecular-property-prediction-on-toxcast-1GROVER (large)#6ROC-AUC: 65.3

Rank counts only results with a code link.