EGNN_Network (lucidrains) being implemented with out-of-the-box (PyTorch) multihead attention on synthetic (PB), rigid-body protein pK-shift chemical labels. piKa predecessor, pKaSchNet realization (physics-informed, molecular ML: 121K pKPDB-RCSB PDBs, all-atom). No license, all rights reserved. Part of my FUB MSc. Compute credit: NHR/ZIB - A100.

ARGA,ARGVA,AttentiveFP,Captum,ComplEx,CorrectAndSmooth,DeepGCNLayer,DeepGraphInfomax,DimeNet,DimeNetPlusPlus,DistMult,EdgeCNN,GAE,GAT,GATv2,GCN,GITMol,GLEM,GIN,GNNFF,GraphSAGE,GraphUNet,GRetriever,HeteroJumpingKnowledge,InnerProductDecoder,JumpingKnowledge,KGEModel,LabelPropagation,LightGCN,LINKX,MetaLayer,MetaPath2Vec,MLP,MoleculeGPT,Node2Vec,

Predicting Amino Acids' Dipole Moment Value using SchNet

SchNetPack - Deep Neural Networks for Atomistic Systems