3 papers
stat.ME2026
Slice Monte Carlo Integration
Johannes K. Krondorfer, Christian W. Binder, Matthias Neumann +1
Numerical integration involving expensive target functions is a common bottleneck in Bayesian inference and simulation. When a cheap surrogate is available, standard approaches suc…
physics.chem-ph2025
The Ridge Integration Method and its Application to Molecular Sieving, Demonstrated for Gas Purification via Graphdiyne Membranes
Christian W. Binder, Johannes K. Krondorfer, Andreas W. Hauser
Eyring theory provides a convenient approximation to the rate of a chemical reaction, as it uses only local information evaluated near extremal points of a given potential energy s…
physics.chem-ph2025
Symmetry- and Gradient-enhanced Gaussian Process Regression for the Active Learning of Potential Energy Surfaces in Porous Materials
Johannes K. Krondorfer, Christian W. Binder, Andreas W. Hauser
The theoretical investigation of gas adsorption, storage, separation, diffusion and related transport processes in porous materials relies on a detailed knowledge of the potential…