Triplet Interaction Improves Graph Transformers: Accurate Molecular Graph Learning with Triplet Graph Transformers

Benchmark Model Rank Results
drug-discovery-on-lit-pcba-aldh1EGT+TGT-At-DP#1AUC: 0.806
drug-discovery-on-lit-pcba-kat2aEGT+TGT-At-DP#1AUC: 0.746
drug-discovery-on-lit-pcba-mapk1EGT+TGT-At-DP#1AUC: 0.743
graph-property-prediction-on-ogbg-molpcbaTGT-Ag+TGT-At-DP#1Test AP: 0.3167 ± 0.0031Ext. data: YesNumber of params: 47000000
graph-regression-on-pcqm4mv2-lscTGT-At#3Validation MAE: 0.0671Test MAE: 0.0683
link-prediction-on-tsp-hcp-benchmark-setTGT-Agx4#1F1: 0.871