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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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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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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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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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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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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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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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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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Identifying Outstanding Transition-Metal-Alloy Heterogeneous Catalysts for the Oxygen Reduction and Evolution Reactions via Subgroup Discovery

Topics in catalysis, 2022, Vol.65 (1-4), p.196-206

2022

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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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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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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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TCMI: a non-parametric mutual-dependence estimator for multivariate continuous distributions

Data mining and knowledge discovery, 2022-09, Vol.36 (5), p.1815-1864

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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Correction to: Identifying Outstanding Transition-Metal-Alloy Heterogeneous Catalysts for the Oxygen Reduction and Evolution Reactions via Subgroup Discovery

Topics in catalysis, 2022, Vol.65 (1-4), p.207-207

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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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

Learning physical descriptors for materials science by compressed sensing

Uncovering structure-property relationships of materials by subgroup discovery

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

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

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

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

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

Identifying Outstanding Transition-Metal-Alloy Heterogeneous Catalysts for the Oxygen Reduction and Evolution Reactions via Subgroup Discovery

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

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

Finding predictive models for singlet fission by machine learning

TCMI: a non-parametric mutual-dependence estimator for multivariate continuous distributions

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

Free gold clusters: beyond the static, monostructure description

Correction to: Identifying Outstanding Transition-Metal-Alloy Heterogeneous Catalysts for the Oxygen Reduction and Evolution Reactions via Subgroup Discovery

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

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