Authors
Alexander Hagg, Karl N Kirschner
Publication date
2023/7/19
Source
Journal of Chemical Information and Modeling
Volume
63
Issue
15
Pages
4505-4532
Publisher
American Chemical Society
Description
The field of computational chemistry has seen a significant increase in the integration of machine learning concepts and algorithms. In this Perspective, we surveyed 179 open-source software projects, with corresponding peer-reviewed papers published within the last 5 years, to better understand the topics within the field being investigated by machine learning approaches. For each project, we provide a short description, the link to the code, the accompanying license type, and whether the training data and resulting models are made publicly available. Based on those deposited in GitHub repositories, the most popular employed Python libraries are identified. We hope that this survey will serve as a resource to learn about machine learning or specific architectures thereof by identifying accessible codes with accompanying papers on a topic basis. To this end, we also include computational chemistry open-source …
Total citations
Scholar articles
A Hagg, KN Kirschner - Journal of Chemical Information and Modeling, 2023