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Insightful classification of crystal structures using deep learning

Nature communications, 2018-07, Vol.9 (1), p.2775-10, Article 2775

2018

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Big data of materials science: critical role of the descriptor

Physical review letters, 2015-03, Vol.114 (10), p.105503-105503, Article 105503

2015

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Identifying domains of applicability of machine learning models for materials science

Nature communications, 2020-09, Vol.11 (1), p.4428-4428, Article 4428

2020

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New tolerance factor to predict the stability of perovskite oxides and halides

Science advances, 2019-02, Vol.5 (2), p.eaav0693-eaav0693

2019

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Robust recognition and exploratory analysis of crystal structures via Bayesian deep learning

Nature communications, 2021-10, Vol.12 (1), p.6234-6234, Article 6234

2021

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Learning physical descriptors for materials science by compressed sensing

New journal of physics, 2017-02, Vol.19 (2), p.23017

2017

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Artificial-intelligence-driven discovery of catalyst genes with application to CO2 activation on semiconductor oxides

Nature communications, 2022-01, Vol.13 (1), p.419-419, Article 419

2022

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Uncovering structure-property relationships of materials by subgroup discovery

New journal of physics, 2017-01, Vol.19 (1), p.13031

2017

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Efficient ab initio schemes for finding thermodynamically stable and metastable atomic structures: benchmark of cascade genetic algorithms

New journal of physics, 2014-12, Vol.16 (12), p.123016-34

2014

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The NOMAD Artificial-Intelligence Toolkit: turning materials-science data into knowledge and understanding

npj computational materials, 2022-12, Vol.8 (1), p.1-7, Article 250

2022

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Towards efficient data exchange and sharing for big-data driven materials science: metadata and data formats

npj computational materials, 2017-11, Vol.3 (1), p.1-9, Article 46

2017

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Surface-induced crystallization in supercooled tetrahedral liquids

Nature materials, 2009-09, Vol.8 (9), p.726-730

2009

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Automatic identification of crystal structures and interfaces via artificial-intelligence-based electron microscopy

npj computational materials, 2023-10, Vol.9 (1), p.179-11, Article 179

2023

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Accelerating materials-space exploration for thermal insulators by mapping materials properties via artificial intelligence

npj computational materials, 2023-06, Vol.9 (1), p.112-12, Article 112

2023

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Not so loosely bound rare gas atoms: finite-temperature vibrational fingerprints of neutral gold-cluster complexes

New journal of physics, 2013-08, Vol.15 (8), p.83003-22

2013

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Phenylalanine near Inorganic Surfaces: Conformational Statistics vs Specific Chemistry

Journal of the American Chemical Society, 2008-02, Vol.130 (8), p.2634-2638

2008

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Simultaneous learning of several materials properties from incomplete databases with multi-task SISSO

JPhys materials, 2019-04, Vol.2 (2), p.24002

2019

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GAtor: A First-Principles Genetic Algorithm for Molecular Crystal Structure Prediction

Journal of chemical theory and computation, 2018-04, Vol.14 (4), p.2246-2264

2018

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Finding predictive models for singlet fission by machine learning

npj computational materials, 2022-04, Vol.8 (1), p.1-10, Article 70

2022

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Data-driven equation for drug–membrane permeability across drugs and membranes

The Journal of chemical physics, 2021-06, Vol.154 (24), p.244114-244114

2021

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Free gold clusters: beyond the static, monostructure description

Faraday discussions, 2011, Vol.152, p.153-167

2011

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How big is big data?

Faraday discussions, 2024-09

2024

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Numerical quality control for DFT-based materials databases

npj computational materials, 2022-04, Vol.8 (1), p.1-8, Article 69

2022

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Ab Initio Approach for Thermodynamic Surface Phases with Full Consideration of Anharmonic Effects: The Example of Hydrogen at Si(100)

Physical review letters, 2022-06, Vol.128 (24), p.246101-246101, Article 246101

2022

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Stability and metastability of clusters in a reactive atmosphere: theoretical evidence for unexpected stoichiometries of MgMOx

Physical review letters, 2013-09, Vol.111 (13), p.135501-135501

2013

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Insightful classification of crystal structures using deep learning

Big data of materials science: critical role of the descriptor

Identifying domains of applicability of machine learning models for materials science

New tolerance factor to predict the stability of perovskite oxides and halides

Robust recognition and exploratory analysis of crystal structures via Bayesian deep learning

Learning physical descriptors for materials science by compressed sensing

Artificial-intelligence-driven discovery of catalyst genes with application to CO2 activation on semiconductor oxides

Uncovering structure-property relationships of materials by subgroup discovery

Efficient ab initio schemes for finding thermodynamically stable and metastable atomic structures: benchmark of cascade genetic algorithms

The NOMAD Artificial-Intelligence Toolkit: turning materials-science data into knowledge and understanding

Towards efficient data exchange and sharing for big-data driven materials science: metadata and data formats

Surface-induced crystallization in supercooled tetrahedral liquids

Automatic identification of crystal structures and interfaces via artificial-intelligence-based electron microscopy

Accelerating materials-space exploration for thermal insulators by mapping materials properties via artificial intelligence

Not so loosely bound rare gas atoms: finite-temperature vibrational fingerprints of neutral gold-cluster complexes

Phenylalanine near Inorganic Surfaces: Conformational Statistics vs Specific Chemistry

Simultaneous learning of several materials properties from incomplete databases with multi-task SISSO

GAtor: A First-Principles Genetic Algorithm for Molecular Crystal Structure Prediction

Finding predictive models for singlet fission by machine learning

Data-driven equation for drug–membrane permeability across drugs and membranes

Free gold clusters: beyond the static, monostructure description

How big is big data?

Numerical quality control for DFT-based materials databases

Ab Initio Approach for Thermodynamic Surface Phases with Full Consideration of Anharmonic Effects: The Example of Hydrogen at Si(100)

Stability and metastability of clusters in a reactive atmosphere: theoretical evidence for unexpected stoichiometries of MgMOx

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