Graph Neural Networks (SchNet & DMPNN) for HOMO-LUMO gap prediction of quinone derivatives — DFT B3LYP/6-31G* dataset, Optuna HPO, stratified 5-fold CV

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,

SchNetPack - Deep Neural Networks for Atomistic Systems