gtransformer
Appendix
As shown in Figure 6, node-viewGTransformer contains nodedyMPN, which maintains hidden states of nodeshv,v V and performs the message passing over nodes.
Self-SupervisedGraphTransformeronLarge-Scale MolecularData
Nevertheless, two issues impede the usage of GNNs in real scenarios: (1)insufficient labeled molecules forsupervised training; (2)poorgeneralization capability to new-synthesized molecules.
Appendix A The Overall Architecture of GROVER Model Figure 6: Overview of the whole GROVER
Here we elaborate more details of the GROVER model and its associated four sets of output embeddings.
