65 citations · 274 across the 12 of their papers we have counts for
13 papers
Physics is the New Data
Sergei V. Kalinin, Maxim Ziatdinov, Bobby G. Sumpter +1
The rapid development of machine learning (ML) methods has fundamentally affected numerous applications ranging from computer vision, biology, and medicine to accounting and text a…
Symmetric Molecular Dynamics
Sam Cox, Andrew D. White
We derive a formulation of molecular dynamics that generates only symmetric configurations. We implement it for all 2D planar and 3D space groups. An atlas of 2D Lennard-Jones crys…
City-wide modeling of Vehicle-to-Grid Economics to Understand Effects of Battery Performance
Heta A. Gandhi, Andrew D. White
Vehicle-to-grid (V2G) is a promising approach to solve the problem of grid-level intermittent supply and demand mismatch, caused due to renewable energy resources, because it uses…
Natural Language Processing Models That Automate Programming Will Transform Chemistry Research and Teaching
Glen M. Hocky, Andrew D. White
Natural language processing models have emerged that can generate usable software and automate a number of programming tasks with high fidelity. These tools have yet to have an imp…
Iterative Symbolic Regression for Learning Transport Equations
Mehrad Ansari, Heta A. Gandhi, David G. Foster +1
Computational fluid dynamics (CFD) analysis is widely used in engineering. Although CFD calculations are accurate, the computational cost associated with complex systems makes it d…
Graph Neural Network Based Coarse-Grained Mapping Prediction
Zhiheng Li, Geemi P. Wellawatte, Maghesree Chakraborty +3
The selection of coarse-grained (CG) mapping operators is a critical step for CG molecular dynamics (MD) simulation. It is still an open question about what is optimal for this cho…