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Meeting 2019 TMS Annual Meeting & Exhibition
Symposium Computational Approaches for Big Data, Artificial Intelligence and Uncertainty Quantification in Computational Materials Science
Presentation Title Machine Learning with Force-field Inspired Descriptors for Materials: Fast Screening and Mapping Energy Landscape
Author(s) Kamal Choudhary, Brian DeCost, Francesca Tavazza
On-Site Speaker (Planned) Kamal Choudhary
Abstract Scope We present a complete set of chemo-structural descriptors to significantly extend the applicability of machine-learning (ML) in material screening and mapping energy landscape for multicomponent systems. Specifically, we demonstrate that the combination of pairwise radial, nearest neighbor, bond-angle, dihedral-angle and core-charge distributions plays an important role in predicting formation energies, bandgaps, static refractive indices, magnetic properties, and modulus of elasticity for 3D materials as well as exfoliation energies of two-dimensional (2D) layered materials. The training data consists of 24549 bulk and 616 monolayer materials taken from JARVIS-DFT database. We use the trained models to discover exfoliable 2D-layered materials satisfying specific property requirements. Additionally, we integrate our formation energy ML model with a genetic algorithm for structure search to verify if the ML model reproduces the DFT convex hull. Our learnt model is publicly available on the web ( ) property predictions of generalized materials.
Proceedings Inclusion? Planned: Supplemental Proceedings volume


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