3 papers
cs.LG2025
Improving Counterfactual Truthfulness for Molecular Property Prediction through Uncertainty Quantification
Jonas Teufel, Annika Leinweber, Pascal Friederich
Explainable AI (xAI) interventions aim to improve interpretability for complex black-box models, not only to improve user trust but also as a means to extract scientific insights f…
cond-mat.mtrl-sci2025
opXRD: Open Experimental Powder X-ray Diffraction Database
Daniel Hollarek, Henrik Schopmans, Jona Östreicher +21
Powder X-ray diffraction (pXRD) experiments are a cornerstone for materials structure characterization. Despite their widespread application, analyzing pXRD diffractograms still pr…
cs.LG2025
Temperature-Annealed Boltzmann Generators
Henrik Schopmans, Pascal Friederich
Efficient sampling of unnormalized probability densities such as the Boltzmann distribution of molecular systems is a longstanding challenge. Next to conventional approaches like m…