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

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

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...

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

Internet

https://hdl.handle.net/10356/160382

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