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cs.DC2021
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…
cond-mat.soft2021
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…