Reproducible Simulation Workflows and Machine Learning Directed Force Field Development

On February 26, 2021 the ATOMS group welcomed Dr. Ryan DeFever. He received his B.S. (2014) and Ph.D. (2019) in Chemical Engineering from Clemson University. His doctoral research was performed under the guidance of Prof. Sapna Sarupría and largely focused on crystal nucleation and the development and implementation of rare event sampling algorithms. Since September 2019, he has been a postdoctoral research associate with Prof. Edward Maginn at the University of Notre Dame. In this time he has been responsible for the development of Molecular Simulation Design Framework Cassandra, used polarizable models to study the dynamics and thermodynamics of molten salts, and ‘a machine learning directed force field development framework. His current research interest lies at the interface of methods development, software development, and application thereof to solve challenging problems with environmental implications.

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