Recent years have seen a steep increase in the development of deep learning and artificial intelligence-based molecular informatics, and it is becoming increasingly important for researchers to embrace open science and submit data and software in open repositories. Our recent review of “Open data and algorithms for open science in AI-driven molecular informatics” in the journal Current Opinion in Structural Biology provides a comprehensive overview of the current state of open data and open algorithms in molecular informatics and discusses how these tools could be further improved in the future.

Brinkhaus HO, Rajan K, Schaub J, Zielesny A, Steinbeck C. Open data and algorithms for open science in AI-driven molecular informatics. Curr Opin Struct Biol. 2023 Apr 1;79:102542.