Hypergraph-based persistent cohomology (HPC) for molecular representations in drug design

• Main Authors: Liu, Xiang, Wang, Xiangjun, Wu, Jie, Xia, Kelin
• Other Authors: School of Physical and Mathematical Sciences
• Format: Article
• Language: English
• Published: 2022
• Subjects: Science::Mathematics; Molecular Descriptor; Machine Learning
• Online Access: https://hdl.handle.net/10356/160382
• Institution: Nanyang Technological University

Artificial intelligence (AI) based drug design has demonstrated great potential to fundamentally change the pharmaceutical industries. Currently, a key issue in AI-based drug design is efficient transferable molecular descriptors or fingerprints. Here, we present hypergraph-based molecular topologic...