Fig. 1: The architecture of MoleculeFormer.
From: MoleculeFormer is a GCN-transformer architecture for molecular property prediction
a Convert the SMILES embeddings into an atom graph and a bond graph, respectively. b GCN-Transformer Equivariant Encoder and output head. I Use GCN for aggregation to transform the graph into a graph structure with local information. II Perform Transformer encoding with EGNN to output molecular features. III Incorporate prior knowledge into the molecular fingerprint encoding. IV Use FNN to output the prediction results.
