76 citations · 230 across the 17 of their papers we have counts for
17 papers
Molecular Dynamics Simulations on Cloud Computing and Machine Learning Platforms
Prateek Sharma, Vikram Jadhao
Scientific computing applications have benefited greatly from high performance computing infrastructure such as supercomputers. However, we are seeing a paradigm shift in the compu…
Designing Machine Learning Surrogates using Outputs of Molecular Dynamics Simulations as Soft Labels
J. C. S. Kadupitiya, Nasim Anousheh, Vikram Jadhao
Molecular dynamics simulations are powerful tools to extract the microscopic mechanisms characterizing the properties of soft materials. We recently introduced machine learning sur…
Ionic Structure and Decay Length in Highly-Concentrated Confined Electrolytes
Nasim Anousheh, Francisco J. Solis, Vikram Jadhao
We use molecular dynamics simulations of the primitive model of electrolytes to study the ionic structure in aqueous monovalent electrolyte solutions confined by charged planar int…
Integrating Machine Learning with HPC-driven Simulations for Enhanced Student Learning
Vikram Jadhao, JCS Kadupitiya
We explore the idea of integrating machine learning (ML) with high performance computing (HPC)-driven simulations to address challenges in using simulations to teach computational…
Designing Surface Charge Patterns for Shape Control of Deformable Nanoparticles
Nicholas E. Brunk, JCS Kadupitiya, Vikram Jadhao
Designing reconfigurable materials based on deformable nanoparticles (NPs) hinges on an understanding of the energetically-favored shapes these NPs can adopt. Using simulations, we…
Solving Newton's Equations of Motion with Large Timesteps using Recurrent Neural Networks based Operators
JCS Kadupitiya, Geoffrey C. Fox, Vikram Jadhao
Classical molecular dynamics simulations are based on solving Newton's equations of motion. Using a small timestep, numerical integrators such as Verlet generate trajectories of pa…