Fusing heterogeneous data for the calibration of molecular dynamics force fields using hierarchical Bayesian models

Π4U: A high performance computing framework for Bayesian uncertainty quantification of complex models

(2015) P.E. Hadjidoukas et al.   JOURNAL OF COMPUTATIONAL PHYSICS

A hierarchical Bayesian framework for force field selection in molecular dynamics simulations

(2015) S. Wu et al.   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

General Multiobjective Force Field Optimization Framework, with Application to Reactive Force Fields for Silicon Carbide

(2014) Andres Jaramillo-Botero et al.   Journal of Chemical Theory and Computation

GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit

(2013) Sander Pronk et al.   BIOINFORMATICS

Global optimization of parameters in the reactive force field ReaxFF for SiOH

(2013) Henrik R. Larsson et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Bayesian uncertainty quantification and propagation in molecular dynamics simulations: A high performance computing framework

(2012) Panagiotis Angelikopoulos et al.   JOURNAL OF CHEMICAL PHYSICS

Uncertainty Quantification in MD Simulations. Part II: Bayesian Inference of Force-Field Parameters

(2012) F. Rizzi et al.   MULTISCALE MODELING & SIMULATION

Statistical approaches to forcefield calibration and prediction uncertainty in molecular simulation

(2011) Fabien Cailliez et al.   JOURNAL OF CHEMICAL PHYSICS

A Multi-Objective Approach to Force Field Optimization: Structures and Spin State Energetics of d6 Fe(II) Complexes

(2011) Christopher M. Handley et al.   Journal of Chemical Theory and Computation

Bayesian system identification based on probability logic

(2010) James L. Beck   Structural Control & Health Monitoring

Discovery Through the Computational Microscope

(2009) Eric H. Lee et al.   STRUCTURE