2 papers
physics.chem-ph2025
Excitation Energy Transfer between Porphyrin Dyes on a Clay Surface: A study employing Multifidelity Machine Learning
Dongyu Lyu, Matthias Holzenkamp, Vivin Vinod +5
Natural light-harvesting antenna complexes efficiently capture solar energy using chlorophyll, i.e., magnesium porphyrin pigments, embedded in a protein matrix. Inspired by this na…
cs.LG2025
Evaluation of uncertainty estimations for Gaussian process regression based machine learning interatomic potentials
Matthias Holzenkamp, Dongyu Lyu, Ulrich Kleinekathöfer +1
Uncertainty estimations for machine learning interatomic potentials (MLIPs) are crucial for quantifying model error and identifying informative training samples in active learning…