thermodynamics

Bayesian Analysis Reveals the Key to Extracting Pair Potentials from Neutron Scattering Data
Learning interaction potentials from the structure factor is frequently seen as impractical due to accuracy constraints of neutron and …
Brennon L. Shanks, Harry Winston Sullivan, Michael P. Hoepfner
PDF Cite Code DOI
Accelerated Bayesian Inference for Molecular Simulations using Local Gaussian Process Surrogate Models
While Bayesian inference is the gold standard for uncertainty quantification and propagation, its use within physical chemistry …
Brennon L. Shanks, Harry Winston Sullivan, Abdur R. Shazed, Michael P. Hoepfner
PDF Cite Code DOI