Multimodal molecular representation and property prediction based on structured complementary feature fusion
In this work, we propose Molrep-SCF, a multimodal self-supervised pretraining framework for molecular representation learning using SMILES sequences, 2D molecular graphs, and 3D geometric structures. The three modalities are encoded using a Transformer, a graph neural network, and an invariant 3D graph neural network,...
Meng Ma, Qing-Qing Cao, Fang Liu et al.
· Frontiers in Pharmacology · 0 citations