Pattern Learning Electronic Density of States

Quantum machine learning

(2017) Jacob Biamonte et al.   NATURE

Massively multiplex single-cell Hi-C

(2017) Vijay Ramani et al.   NATURE METHODS

Learning phase transitions by confusion

(2017) Evert P. L. van Nieuwenburg et al.   Nature Physics

Machine learning phases of matter

(2017) Juan Carrasquilla et al.   Nature Physics

Solving the quantum many-body problem with artificial neural networks

(2017) Giuseppe Carleo et al.   SCIENCE

Bypassing the Kohn-Sham equations with machine learning

(2017) Felix Brockherde et al.   Nature Communications

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

(2017) Brian Kolb et al.   Scientific Reports

Materials science with large-scale data and informatics: Unlocking new opportunities

(2016) Joanne Hill et al.   MRS BULLETIN

Challenges in large scale quantum mechanical calculations

(2016) Laura E. Ratcliff et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Machine-Learning-Augmented Chemisorption Model for CO2 Electroreduction Catalyst Screening

(2015) Xianfeng Ma et al.   Journal of Physical Chemistry Letters

Deep learning

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Big Data of Materials Science: Critical Role of the Descriptor

(2015) Luca M. Ghiringhelli et al.   PHYSICAL REVIEW LETTERS

Machine learning: Trends, perspectives, and prospects

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Ab initio design of elastically isotropic TiZrNbMoV high-entropy alloys

(2014) Fuyang Tian et al.   JOURNAL OF ALLOYS AND COMPOUNDS

First-Principles Design of Hydrogen Dissociation Catalysts Based on Isoelectronic Metal Solid Solutions

(2014) Dong-Hwa Seo et al.   Journal of Physical Chemistry Letters

Machine learning for many-body physics: The case of the Anderson impurity model

(2014) Louis-François Arsenault et al.   PHYSICAL REVIEW B

How to represent crystal structures for machine learning: Towards fast prediction of electronic properties

(2014) K. T. Schütt et al.   PHYSICAL REVIEW B

DFTB Parameters for the Periodic Table: Part 1, Electronic Structure

(2013) Mohammad Wahiduzzaman et al.   Journal of Chemical Theory and Computation

Ab initioinvestigation of high-entropy alloys of 3delements

(2013) Fuyang Tian et al.   PHYSICAL REVIEW B

A few useful things to know about machine learning

(2012) Pedro Domingos   COMMUNICATIONS OF THE ACM

Computational complexity in electronic structure

(2012) James Daniel Whitfield et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Self-consistent supercell approach to alloys with local environment effects

(2012) O. E. Peil et al.   PHYSICAL REVIEW B

Finding Density Functionals with Machine Learning

(2012) John C. Snyder et al.   PHYSICAL REVIEW LETTERS

Tight-binding analysis of the electronic structure of dilute bismide alloys of GaP and GaAs

(2011) Muhammad Usman et al.   PHYSICAL REVIEW B

Numerical Methods for Electronic Structure Calculations of Materials

(2010) Yousef Saad et al.   SIAM REVIEW

Towards the computational design of solid catalysts

(2009) J. K. Nørskov et al.   Nature Chemistry