Department of Computer Science

Open source machine learning in computational chemistry

Grafik: Open-Source maschinelles Lernen in der computergestützen Chemie

Monday 21 August 2023

The two researchers from the Hochschule Bonn-Rhein-Sieg, University of Applied Sciences, Dr Alexander Hagg and Dr Karl N. Kirschner, tackled the question of how open source, machine learning and computational chemistry intersect in the study of scientific topics.
Grafik: Open-Source maschinelles Lernen in der computergestützen Chemie

In the field of computational chemistry, the integration of machine learning concepts and algorithms has increased significantly.  To this end, Hagg and Kirschner  examined 179 open source software projects, through peer-reviewed articles, to gain a better understanding of the molecular topics being investigated using machine learning approaches.

For each project, Hagg and Kirschner provide a short description, a link to the code, the associated licence type and whether the training data and the resulting models are publicly available. Based on the projects deposited GitHub repositories, the most frequently used Python libraries are indentified. This overview will serve as a resource to learn more about how machine learning can be applied to computational chemistry topics by identifying accessible codes with accompanying papers on a topic-by-topic basis. To this end, open source computational chemistry software for generating training data and basic Python machine learning libraries were also included. Based on the observations and considering the three pillars of collaborative work in machine learning - open data, open sources  code and open models - the researchers make some suggestions to the community.

Kontakt

Alexander Hagg (DE)

Alexander Hagg

PhD student, Artificial intelligence (surrogate modelling), Artificial Intelligence (Optimisation)

Research fields

Location

Sankt Augustin

Address

Grantham-Allee 20

53757 Sankt Augustin

Karl Kirschner Portrait

Karl Kirschner

Research Scientist, Mentor and Teacher, International Chair (2017-'19)

Research fields

Location

Sankt Augustin

Room

C 228

Address

Grantham-Allee 20

53754, Sankt Augustin

Telephone

+49 2241 865 267