statistical mechanics

Bayesic Force Fields (BFF) is an open source, Bayesian force field learning tool aimed at addressing transferability and robustness issues with existing biomolecular force fields. The code performs efficient Bayesian inference with physically motivated priors on Coulombic, bonded, and non-bonded terms.

Cation-$\pi$ interactions involving the tetramethylammonium motif are prevalent in biological systems, playing crucial roles in …

The first experimental evidence of quantum Drude oscillator behavior in liquids is determined using probabilistic machine …

This dissertation is founded on the central notion that structural correlations in dense fluids, such as dense gases, liquids, and …

Learning interaction potentials from the structure factor is frequently seen as impractical due to accuracy constraints of neutron and …

Gaussian processes can model complex experimental data and interatomic interactions while enabling rigorous uncertainty quantification and propagation within a Bayesian framework. We apply state-of-the-art GP methods, including local [1], spectral, and non-stationary kernel design [2], to develop next-generation molecular simulation tools.

While Bayesian inference is the gold standard for uncertainty quantification and propagation, its use within physical chemistry …

The Henderson Inverse Theorem is an important result on the relationship between the radial distribution function and pairwise additive potential in a statistical ensemble. This theorem is the basis for the structure-optimized potential refinement algorithm and provides a variational solution to the statistical mechanical inverse problem.

The Kirkwood-Buff solution theory was presented in a landmark paper in 1951. The theory relates particle number fluctuations in the grand canonical ensemble to integrals of the radial distribution function. In this short introduction to the topic, we will introduce the statistical mechanics required to understand Kirkwood-Buff solution theory.

Deriving transferable pair potentials from experimental neutron and X-ray scattering measurements has been a longstanding challenge in …