1 citations · 1 across the 3 of their papers we have counts for
3 papers
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…
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…
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…