GTAM: A Molecular Pretraining Model with Geometric Triangle Awareness
Published in Bioinformatics, 2024
Author: Xiaoyang Hou*, Tian Zhu*, Milong Ren*, Bo Duan, Chunming Zhang, Dongbo Bu, Shiwei Sun
We present a novel contrastive learning strategy for molecular representation learning, named Geometric Triangle Awareness Model (GTAM). This method integrates innovative molecular encoders for both 2D graphs and 3D conformations, enabling the accurate capture of geometric dependencies among edges in graph-based molecular structures. Read more