Oak Ridge National Laboratory
Oak Ridge, TN
Requisition Id 17231 Overview: We are seeking a Postdoctoral Research Associate who will focus on the development, application, and optimization of an active learning workflow for dataset generation of atomic structures and training of machine learning interatomic potentials (MLIPs) in a way that maximizes the capability of high-performance computing (HPC) platforms available in the Oak Ridge Leadership Computing Facility (OLCF). This position resides in the Advanced Computing for Chemistry and Materials Group in the National Center for Computational Sciences (NCCS), Computing and Computational Sciences Directorate (CCSD), at Oak Ridge National Laboratory (ORNL). Major Duties/Responsibilities: Develop, implement, and apply machine learning interatomic potentials (MLIPs) for molecular dynamics simulations. Develop and optimize automated workflows for data generation and active learning , including molecular dynamics (MD) sampling, configuration selection, labeling...