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Title: Discovering charge density functionals and structure-property relationships with PROPhet: A general framework for coupling machine learning and first-principles methods

Journal Article · · Scientific Reports
 [1];  [2];  [2]
  1. Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Dept. of Mechanical Engineering; Univ. of New Mexico, Albuquerque, NM (United States). Dept. of Chemistry and Chemical Biology
  2. Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Dept. of Mechanical Engineering
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Modern ab initio methods have rapidly increased our understanding of solid state materials properties, chemical reactions, and the quantum interactions between atoms. However, poor scaling often renders direct ab initio calculations intractable for large or complex systems. There are two obvious avenues through which to remedy this problem: (i) develop new, less expensive methods to calculate system properties, or (ii) make existing methods faster. This paper describes an open source framework designed to pursue both of these avenues. PROPhet (short for PROPerty Prophet) utilizes machine learning techniques to find complex, non-linear mappings between sets of material or system properties. The result is a single code capable of learning analytical potentials, non-linear density functionals, and other structure-property or property-property relationships. These capabilities enable highly accurate mesoscopic simulations, facilitate computation of expensive properties, and enable the development of predictive models for systematic materials design and optimization. Here, this work explores the coupling of machine learning to ab initio methods through means both familiar (e.g., the creation of various potentials and energy functionals) and less familiar (e.g., the creation of density functionals for arbitrary properties), serving both to demonstrate PROPhet’s ability to create exciting post-processing analysis tools and to open the door to improving ab initio methods themselves with these powerful machine learning techniques.

Research Organization:
Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States); Alliance for Sustainable Energy, LLC, Golden, CO (United States); Energy Frontier Research Centers (EFRC) (United States). Center for Next Generation of Materials by Design: Incorporating Metastability (CNGMD)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Energy Efficiency and Renewable Energy (EERE)
Grant/Contract Number:
SC0001299; FG02-09ER46577; AC36-8GO28308
OSTI ID:
1368375
Journal Information:
Scientific Reports, Vol. 7, Issue 1; ISSN 2045-2322
Publisher:
Nature Publishing GroupCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 90 works
Citation information provided by
Web of Science

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Perspectives on the Impact of Machine Learning, Deep Learning, and Artificial Intelligence on Materials, Processes, and Structures Engineering journal August 2018
Physically informed artificial neural networks for atomistic modeling of materials journal May 2019
Solving the electronic structure problem with machine learning journal February 2019
Theory-guided design of catalytic materials using scaling relationships and reactivity descriptors journal November 2019
A Universal 3D Voxel Descriptor for Solid-State Material Informatics with Deep Convolutional Neural Networks journal December 2017
Machine learning assisted optimization of electrochemical properties for Ni-rich cathode materials journal October 2018
Pattern Learning Electronic Density of States journal April 2019
Machine learning in catalysis journal April 2018
A fast neural network approach for direct covariant forces prediction in complex multi-element extended systems journal September 2019
The TensorMol-0.1 model chemistry: a neural network augmented with long-range physics journal January 2018
Predicting HSE band gaps from PBE charge densities via neural network functionals journal January 2020
From DFT to machine learning: recent approaches to materials science–a review journal May 2019
Machine learning for the modeling of interfaces in energy storage and conversion materials journal July 2019
Analytic continuation via domain knowledge free machine learning journal December 2018
Machine-learning-based interatomic potential for phonon transport in perfect crystalline Si and crystalline Si with vacancies journal July 2019
Gap Prediction in Hybrid Graphene-Hexagonal Boron Nitride Nanoflakes Using Artificial Neural Networks journal May 2019
Materials science in the artificial intelligence age: high-throughput library generation, machine learning, and a pathway from correlations to the underpinning physics journal July 2019
The TensorMol-0.1 Model Chemistry: a Neural Network Augmented with Long-Range Physics preprint January 2017
Pattern Learning Electronic Density of States text January 2018
Design and Analysis of Machine Learning Exchange-Correlation Functionals via Rotationally Invariant Convolutional Descriptors text January 2019
Characterization of the Optical Properties of Turbid Media by Supervised Learning of Scattering Patterns journal November 2017
A Universal 3D Voxel Descriptor for Solid-State Material Informatics with Deep Convolutional Neural Networks journal December 2017
Machine learning assisted optimization of electrochemical properties for Ni-rich cathode materials journal October 2018
Pattern Learning Electronic Density of States journal April 2019
The TensorMol-0.1 model chemistry: a neural network augmented with long-range physics journal January 2018
Insights into one-body density matrices using deep learning journal January 2020
Machine-learning-based interatomic potential for phonon transport in perfect crystalline Si and crystalline Si with vacancies journal July 2019
Efficient Learning of a One-dimensional Density Functional Theory text January 2020

Figures / Tables (5)

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