Molecular geometric deep learning

• Main Authors: Shen, Cong, Luo, Jiawei, Xia, Kelin
• Other Authors: School of Physical and Mathematical Sciences
• Format: Article
• Language: English
• Published: 2024
• Subjects: Science::Mathematics; Geometric Deep Learning; Graph Neural Network
• Online Access: https://hdl.handle.net/10356/173102
• Institution: Nanyang Technological University

Molecular representation learning plays an important role in molecular property prediction. Existing molecular property prediction models rely on the de facto standard of covalent-bond-based molecular graphs for representing molecular topology at the atomic level and totally ignore the non-covalent...