2 papers
stat.ML2026
Gradient-Guided Furthest Point Sampling for Robust Training Set Selection
Morris Trestman, Stefan Gugler, Felix A. Faber +1
Training set sampling methods are used to improve model performance and lower data costs in machine learning problems relevant to chemistry. We introduce Gradient Guided Furthest P…
physics.chem-ph2025
Molecular Similarity in Machine Learning of Energies in Chemical Reaction Networks
Stefan Gugler, Markus Reiher
Machine learning has emerged as a powerful tool for predicting molecular properties in chemical reaction networks with reduced computational cost. However, accurately predicting en…