3 papers
physics.chem-ph2026
Uncertainty Quantification for Free Energy Calculations by Generalized Hierarchical Bayesian Inference
Martin Skorna, Adam Gottfried, Zuzana Janackova +3
Free energy calculations are routinely used to study molecular processes inaccessible to unbiased molecular dynamics, but their utility ultimately depends on knowing when and how m…
physics.chem-ph2025
Bayesian learning for accurate and robust biomolecular force fields
Vojtech Kostal, Brennon L. Shanks, Pavel Jungwirth +1
Molecular dynamics is a valuable tool to probe biological processes at the atomistic level - a resolution often elusive to experiments. However, the credibility of molecular models…
physics.chem-ph2025
Experimental Evidence of Quantum Drude Oscillator Behavior in Liquids Revealed with Probabilistic Iterative Boltzmann Inversion
Brennon L. Shanks, Harry W. Sullivan, Pavel Jungwirth +1
The first experimental evidence of quantum Drude oscillator behavior in liquids is determined using probabilistic machine learning-augmented iterative Boltzmann inversion applied t…