2 papers
cond-mat.mtrl-sci2026
Screening 39 billion protostructures for materials discovery
Abhijith S Parackal, Florian Trybel, Felix Andreas Faber +1
Large-scale computational surveys are increasingly used to map the landscape of stable crystalline materials. We report a high-throughput energy screening of inorganic crystals tha…
stat.ML2025
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…