2 papers
physics.chem-ph2025
Integer linear programming for unsupervised training set selection in molecular machine learning
Matthieu Haeberle, Puck van Gerwen, Ruben Laplaza +4
Integer linear programming (ILP) is an elegant approach to solve linear optimization problems, naturally described using integer decision variables. Within the context of physics-i…
physics.chem-ph2024
3DReact: Geometric deep learning for chemical reactions
Puck van Gerwen, Ksenia R. Briling, Charlotte Bunne +4
Geometric deep learning models, which incorporate the relevant molecular symmetries within the neural network architecture, have considerably improved the accuracy and data efficie…