2 citations · 3 across the 10 of their papers we have counts for
4 papers · 1 filter
Learning Boltzmann Generators via Constrained Mass Transport
Christopher von Klitzing, Denis Blessing, Henrik Schopmans +2
Efficient sampling from high-dimensional and multimodal unnormalized probability distributions is a central challenge in many areas of science and machine learning. We focus on Bol…
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…
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…
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…