Haeberle, Matthieu
van Gerwen, Puck https://orcid.org/0000-0002-7992-5529
Laplaza, Ruben https://orcid.org/0000-0001-6315-4398
Briling, Ksenia R https://orcid.org/0000-0003-2250-9898
Weinreich, Jan https://orcid.org/0000-0002-9332-4543
Eisenbrand, Friedrich https://orcid.org/0000-0001-7928-1076
Corminboeuf, Clémence https://orcid.org/0000-0001-7993-2879
Funding for this research was provided by:
National Center of Competence in Research Materials’ Revolution: Computational Design and Discovery of Novel Materials (205602)
NCCR Catalysis (180544)
Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung (185030)
European Research Council (817977)
Article Title: Integer linear programming for unsupervised training set selection in molecular machine learning
Journal Title: Machine Learning: Science and Technology
Article Type: paper
Copyright Information: © 2025 The Author(s). Published by IOP Publishing Ltd
Publication dates
Date Received: 2024-10-22
Date Accepted: 2025-04-15
Online publication date: 2025-04-30