12 citations · 20 across the 3 of their papers we have counts for
3 papers
Bayesian Analysis Reveals the Key to Extracting Pair Potentials from Neutron Scattering Data
Brennon L. Shanks, Harry W. Sullivan, Michael P. Hoepfner
The inverse problem of statistical mechanics is an unsolved, century-old challenge to learn classical pair potentials directly from experimental scattering data. This problem was e…
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…
Confinement-mediated phase behavior of hydrocarbon fluids: Insights from Monte Carlo simulations
Jiaoyan Li, Qi Rao, Yidong Xia +2
The phase behavior of hydrocarbon fluids confined in porous media has been reported to deviate significantly from that in the bulk environment due to the existence of sub-10nm pore…