Generative models for molecular discovery: Recent advances and challenges

• Published in: Wiley interdisciplinary reviews. Computational molecular science Vol. 12; no. 5
• Main Authors: Bilodeau, Camille, Jin, Wengong, Jaakkola, Tommi, Barzilay, Regina, Jensen, Klavs F.
• Format: Journal Article
• Language: English
• Published: Hoboken, USA Wiley Periodicals, Inc 01.09.2022
• Subjects: generative adversarial networks; generative models; molecular representation; normalizing flow models; variational autoencoders
• ISSN: 1759-0876; 1759-0884
• DOI: 10.1002/wcms.1608

Development of new products often relies on the discovery of novel molecules. While conventional molecular design involves using human expertise to propose, synthesize, and test new molecules, this process can be cost and time intensive, limiting the number of molecules that can be reasonably tested...