2 papers
cond-mat.mtrl-sci2026
Flexible Cutoff Learning: Optimizing Machine Learning Potentials After Training
Rick Oerder, Jan Hamaekers
We introduce Flexible Cutoff Learning (FCL), a method for training machine learning interatomic potentials (MLIPs) whose cutoff radii can be adjusted after training. Unlike convent…
physics.chem-ph2023
On the Interplay of Subset Selection and Informed Graph Neural Networks
Niklas Breustedt, Paolo Climaco, Jochen Garcke +5
Machine learning techniques paired with the availability of massive datasets dramatically enhance our ability to explore the chemical compound space by providing fast and accurate…