Application of machine learning methods for predicting new superhard materials

Evidence for Superconductivity above 260 K in Lanthanum Superhydride at Megabar Pressures

(2019) Maddury Somayazulu et al.   PHYSICAL REVIEW LETTERS

Myths about new ultrahard phases: Why materials that are significantly superior to diamond in elastic moduli and hardness are impossible

(2019) Vadim V. Brazhkin et al.   JOURNAL OF APPLIED PHYSICS

Superconductivity at 250 K in lanthanum hydride under high pressures

(2019) A. P. Drozdov et al.   NATURE

Structure prediction drives materials discovery

(2019) Artem R. Oganov et al.   Nature Reviews Materials

Computational discovery of hard and superhard materials

(2019) Alexander G. Kvashnin et al.   JOURNAL OF APPLIED PHYSICS

Predicting superhard materials via a machine learning informed evolutionary structure search

(2019) Patrick Avery et al.   npj Computational Materials

A model of hardness and fracture toughness of solids

(2019) Efim Mazhnik et al.   JOURNAL OF APPLIED PHYSICS

Superconductivity at 161 K in thorium hydride ThH10: Synthesis and properties

(2019) Dmitry V. Semenok et al.   Materials Today

Machine learning directed search for ultraincompressible, superhard materials

(2018) Aria Mansouri Tehrani et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Crystal Graph Convolutional Neural Networks for an Accurate and Interpretable Prediction of Material Properties

(2018) Tian Xie et al.   PHYSICAL REVIEW LETTERS

Bayesian-Driven First-Principles Calculations for Accelerating Exploration of Fast Ion Conductors for Rechargeable Battery Application

(2018) Randy Jalem et al.   Scientific Reports

Deep neural networks for accurate predictions of crystal stability

(2018) Weike Ye et al.   Nature Communications

High-Temperature Superconductivity in a Th–H System under Pressure Conditions

(2018) Alexander G. Kvashnin et al.   ACS Applied Materials & Interfaces

Exploration of Stable Strontium Phosphide-Based Electrides: Theoretical Structure Prediction and Experimental Validation

(2017) Junjie Wang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A stable compound of helium and sodium at high pressure

(2017) Xiao Dong et al.   Nature Chemistry

Hydrogen Clathrate Structures in Rare Earth Hydrides at High Pressures: Possible Route to Room-Temperature Superconductivity

(2017) Feng Peng et al.   PHYSICAL REVIEW LETTERS

Potential high-Tcsuperconducting lanthanum and yttrium hydrides at high pressure

(2017) Hanyu Liu et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Universal fragment descriptors for predicting properties of inorganic crystals

(2017) Olexandr Isayev et al.   Nature Communications

Moment Tensor Potentials: A Class of Systematically Improvable Interatomic Potentials

(2016) Alexander V. Shapeev   MULTISCALE MODELING & SIMULATION

Crystal structure of the superconducting phase of sulfur hydride

(2016) Mari Einaga et al.   Nature Physics

A Statistical Learning Framework for Materials Science: Application to Elastic Moduli of k-nary Inorganic Polycrystalline Compounds

(2016) Maarten de Jong et al.   Scientific Reports

Rational design of all organic polymer dielectrics

(2014) Vinit Sharma et al.   Nature Communications

On representing chemical environments

(2013) Albert P. Bartók et al.   PHYSICAL REVIEW B

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation

(2013) Anubhav Jain et al.   APL Materials

Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis

(2012) Shyue Ping Ong et al.   COMPUTATIONAL MATERIALS SCIENCE

Modeling hardness of polycrystalline materials and bulk metallic glasses

(2011) Xing-Qiu Chen et al.   INTERMETALLICS

Evolutionary search for superhard materials: Methodology and applications to forms of carbon and TiO2

(2011) Andriy O. Lyakhov et al.   PHYSICAL REVIEW B

Crystal structure prediction via particle-swarm optimization

(2010) Yanchao Wang et al.   PHYSICAL REVIEW B

Transparent dense sodium

(2009) Yanming Ma et al.   NATURE

Electronegativity Identification of Novel Superhard Materials

(2008) Keyan Li et al.   PHYSICAL REVIEW LETTERS