Unsupervised discovery of solid-state lithium ion conductors

Accelerated Discovery of Large Electrostrains in BaTiO3 -Based Piezoelectrics Using Active Learning

(2018) Ruihao Yuan et al.   ADVANCED MATERIALS

Synthesis and Electrochemical Properties of I4̅-Type Li1+2xZn1–xPS4 Solid Electrolyte

(2018) Naoki Suzuki et al.   CHEMISTRY OF MATERIALS

Tuning mobility and stability of lithium ion conductors based on lattice dynamics

(2018) Sokseiha Muy et al.   Energy & Environmental Science

New horizons for inorganic solid state ion conductors

(2018) Zhizhen Zhang et al.   Energy & Environmental Science

Learning atoms for materials discovery

(2018) Quan Zhou et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Insightful classification of crystal structures using deep learning

(2018) Angelo Ziletti et al.   Nature Communications

Accelerated discovery of metallic glasses through iteration of machine learning and high-throughput experiments

(2018) Fang Ren et al.   Science Advances

A strategy to apply machine learning to small datasets in materials science

(2018) Ying Zhang et al.   npj Computational Materials

Statistical variances of diffusional properties from ab initio molecular dynamics simulations

(2018) Xingfeng He et al.   npj Computational Materials

Lithium Conductivity and Meyer-Neldel Rule in Li3PO4–Li3VO4–Li4GeO4 Lithium Superionic Conductors

(2018) Sokseiha Muy et al.   CHEMISTRY OF MATERIALS

Machine learning for molecular and materials science

(2018) Keith T. Butler et al.   NATURE

Accelerated discovery of stable lead-free hybrid organic-inorganic perovskites via machine learning

(2018) Shuaihua Lu et al.   Nature Communications

Holistic computational structure screening of more than 12 000 candidates for solid lithium-ion conductor materials

(2017) Austin D. Sendek et al.   Energy & Environmental Science

Influence of Lattice Polarizability on the Ionic Conductivity in the Lithium Superionic Argyrodites Li6PS5X (X = Cl, Br, I)

(2017) Marvin A. Kraft et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Origin of fast ion diffusion in super-ionic conductors

(2017) Xingfeng He et al.   Nature Communications

Quantum-chemical insights from deep tensor neural networks

(2017) Kristof T. Schütt et al.   Nature Communications

Universal fragment descriptors for predicting properties of inorganic crystals

(2017) Olexandr Isayev et al.   Nature Communications

Strategies Based on Nitride Materials Chemistry to Stabilize Li Metal Anode

(2017) Yizhou Zhu et al.   Advanced Science

Classification of crystal structure using a convolutional neural network

(2017) Woon Bae Park et al.   IUCrJ

Comparison of dissimilarity measures for cluster analysis of X-ray diffraction data from combinatorial libraries

(2017) Yuma Iwasaki et al.   npj Computational Materials

Design of Li1+2xZn1−xPS4, a new lithium ion conductor

(2016) William D. Richards et al.   Energy & Environmental Science

A fingerprint based metric for measuring similarities of crystalline structures

(2016) Li Zhu et al.   JOURNAL OF CHEMICAL PHYSICS

Effects of Sublattice Symmetry and Frustration on Ionic Transport in Garnet Solid Electrolytes

(2016) Boris Kozinsky et al.   PHYSICAL REVIEW LETTERS

Accelerated search for materials with targeted properties by adaptive design

(2016) Dezhen Xue et al.   Nature Communications

Origin of Outstanding Stability in the Lithium Solid Electrolyte Materials: Insights from Thermodynamic Analyses Based on First-Principles Calculations

(2015) Yizhou Zhu et al.   ACS Applied Materials & Interfaces

Inorganic Solid-State Electrolytes for Lithium Batteries: Mechanisms and Properties Governing Ion Conduction

(2015) John Christopher Bachman et al.   CHEMICAL REVIEWS

Materials Cartography: Representing and Mining Materials Space Using Structural and Electronic Fingerprints

(2015) Olexandr Isayev et al.   CHEMISTRY OF MATERIALS

Design principles for solid-state lithium superionic conductors

(2015) Yan Wang et al.   NATURE MATERIALS

Materials Prediction via Classification Learning

(2015) Prasanna V. Balachandran et al.   Scientific Reports

Garnet-type solid-state fast Li ion conductors for Li batteries: critical review

(2014) Venkataraman Thangadurai et al.   CHEMICAL SOCIETY REVIEWS

Ward’s Hierarchical Agglomerative Clustering Method: Which Algorithms Implement Ward’s Criterion?

(2014) Fionn Murtagh et al.   JOURNAL OF CLASSIFICATION

Combinatorial screening for new materials in unconstrained composition space with machine learning

(2014) B. Meredig 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

Generative Topographic Mapping (GTM): Universal Tool for Data Visualization, Structure-Activity Modeling and Dataset Comparison

(2012) N. Kireeva et al.   Molecular Informatics

Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

(2012) Matthias Rupp et al.   PHYSICAL REVIEW LETTERS

Mechanochemical synthesis of Li-argyrodite Li6PS5X (X=Cl, Br, I) as sulfur-based solid electrolytes for all solid state batteries application

(2012) Sylvain Boulineau et al.   SOLID STATE IONICS

High lithium ion conductive Li7La3Zr2O12 by inclusion of both Al and Si

(2011) Shota Kumazaki et al.   ELECTROCHEMISTRY COMMUNICATIONS

A lithium superionic conductor

(2011) Noriaki Kamaya et al.   NATURE MATERIALS

Li+ ion conductivity and diffusion mechanism in α-Li3N and β-Li3N

(2010) Wen Li et al.   Energy & Environmental Science