12 citations · 20 across the 4 of their papers we have counts for
3 papers · 1 filter
Physics-Informed Gaussian Process Inference of Liquid Structure from Scattering Data
Harry W. Sullivan, Brennon L. Shanks, Matej Cervenka +1
We present a nonparametric Bayesian framework to infer radial distribution functions from experimental scattering measurements with uncertainty quantification using non-stationary…
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…
Accelerated Bayesian Inference for Molecular Simulations using Local Gaussian Process Surrogate Models
B. L. Shanks, H. W. Sullivan, A. R. Shazed +1
While Bayesian inference is the gold standard for uncertainty quantification and propagation, its use within physical chemistry encounters formidable computational barriers. These…