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Machine learning for material property prediction

Project Information

gpus, computational chemistry, Machine-Learning, python,
Project Status: In Progress
Submitted By: Northeast Cyberteam
Project Email:
Project Institution: University of Maine Orono
Anchor Institution: University of Maine
Project Address: 105 Bennett Hall
Orono, Maine. 04469

Mentors: Chris Wilson, Larry Whitsel, Bruce Segee
Students: Michael Butler

Project Description

Density Functional Theory based methods for calculating material properties from first principles require large computation facilities and significant computation time. This project aims to develop novel machine learning models and workflows in order to better predict material properties in a fraction of the computation the time that current techniques require.