neutron scattering

Physics-Informed Gaussian Process Inference of Liquid Structure from Scattering Data
Harry Winston Sullivan, Brennon L. Shanks, M. Cervenka, Michael P. Hoepfner
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Experimental Evidence of Quantum Drude Oscillator Behavior in Liquids Revealed with Machine Learning Assisted Iterative Boltzmann Inversion
The first experimental evidence of quantum Drude oscillator behavior in liquids is determined using probabilistic machine …
Brennon L. Shanks, Harry Winston Sullivan, Pavel Jungwirth, Michael P. Hoepfner
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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
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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
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