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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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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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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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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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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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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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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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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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Free gold clusters: beyond the static, monostructure description

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

2011

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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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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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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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Identifying consistent statements about numerical data with dispersion-corrected subgroup discovery

Data mining and knowledge discovery, 2017-09, Vol.31 (5), p.1391-1418

2017

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Publisher’s Note: “Data-driven equation for drug–membrane permeability across drugs and membranes” [J. Chem. Phys. 154, 244114 (2021)]

The Journal of chemical physics, 2021-07, Vol.155 (3), p.039901-039901

2021

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Recent advances in the SISSO method and their implementation in the SISSO++ code

The Journal of chemical physics, 2023-09, Vol.159 (11)

2023

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Learning Design Rules for Selective Oxidation Catalysts from High-Throughput Experimentation and Artificial Intelligence

ACS catalysis, 2022-02, Vol.12 (4), p.2223-2232

2022

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Autocatalytic and Cooperatively Stabilized Dissociation of Water on a Stepped Platinum Surface

Journal of the American Chemical Society, 2012-11, Vol.134 (46), p.19217-19222

2012

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Insightful classification of crystal structures using deep learning

Identifying domains of applicability of machine learning models for materials science

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

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

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

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

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

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

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

Free gold clusters: beyond the static, monostructure description

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

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

Numerical quality control for DFT-based materials databases

Identifying consistent statements about numerical data with dispersion-corrected subgroup discovery

Publisher’s Note: “Data-driven equation for drug–membrane permeability across drugs and membranes” [J. Chem. Phys. 154, 244114 (2021)]

Recent advances in the SISSO method and their implementation in the SISSO++ code

Learning Design Rules for Selective Oxidation Catalysts from High-Throughput Experimentation and Artificial Intelligence

Autocatalytic and Cooperatively Stabilized Dissociation of Water on a Stepped Platinum Surface

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