71 citations · 71 across the 2 of their papers we have counts for
3 papers
Sequential Design of Adsorption Simulations in Metal-Organic Frameworks
Krishnendu Mukherjee, Alexander W. Dowling, Yamil Colón
The large number of possible structures of metal-organic frameworks (MOFs) and their limitless potential applications has motivated molecular modelers and researchers to develop me…
Machine Learning Directed Optimization of Classical Molecular Modeling Force Fields
Bridgette J. Befort, Ryan S. DeFever, Garrett M. Tow +2
Accurate force fields are necessary for predictive molecular simulations. However, developing force fields that accurately reproduce experimental properties is challenging. Here, w…
Learning and Optimization with Bayesian Hybrid Models
Elvis A. Eugene, Xian Gao, Alexander W. Dowling
Bayesian hybrid models fuse physics-based insights with machine learning constructs to correct for systematic bias. In this paper, we compare Bayesian hybrid models against physics…