Molecule Generation for Drug Design: a Graph Learning Perspective. (arXiv:2202.09212v1 [cs.LG])

Machine learning has revolutionized many fields, and graph learning is
recently receiving increasing attention. From the application perspective, one
of the emerging and attractive areas is aiding the design and discovery of
molecules, especially in drug industry. In this survey, we provide an overview
of the state-of-the-art molecule (and mostly for de novo drug) design and
discovery aiding methods whose methodology involves (deep) graph learning.
Specifically, we propose to categorize these methods into three groups: i) all
at once, ii) …

arxiv design drug design graph graph learning learning perspective