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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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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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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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Materials genes of heterogeneous catalysis from clean experiments and artificial intelligence

MRS bulletin, 2021, Vol.46 (11), p.1016-1026

2021

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Determining surface phase diagrams including anharmonic effects

Physical review. B, 2019-11, Vol.100 (17), p.174106, Article 174106

2019

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Crowd-sourcing materials-science challenges with the NOMAD 2018 Kaggle competition

npj computational materials, 2019-11, Vol.5 (1), p.1-11, Article 111

2019

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Structure and Electronic Properties of Transition-Metal/Mg Bimetallic Clusters at Realistic Temperatures and Oxygen Partial Pressures

Journal of physical chemistry. C, 2018-07, Vol.122 (29), p.16788-16794

2018

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Improved long-range reactive bond-order potential for carbon. I. Construction

Physical review. B, Condensed matter and materials physics, 2005-12, Vol.72 (21), p.214102.1-214102.14, Article 214102

2005

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Trends in the Adsorption and Dissociation of Water Clusters on Flat and Stepped Metallic Surfaces

Journal of physical chemistry. C, 2014-12, Vol.118 (51), p.29990-29998

2014

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(Meta-)stability and Core–Shell Dynamics of Gold Nanoclusters at Finite Temperature

The journal of physical chemistry letters, 2019-02, Vol.10 (3), p.685-692

2019

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Formation of Water Chains on CaO(001): What Drives the 1D Growth?

The journal of physical chemistry letters, 2015-04, Vol.6 (7), p.1204-1208

2015

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Interaction of Hydrated Amino Acids with Metal Surfaces: A Multiscale Modeling Description

Journal of physical chemistry. C, 2007-02, Vol.111 (6), p.2631-2642

2007

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SISSO: A compressed-sensing method for identifying the best low-dimensional descriptor in an immensity of offered candidates

Physical review materials, 2018-08, Vol.2 (8), Article 083802

2018

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Improved long-range reactive bond-order potential for carbon. II. Molecular simulation of liquid carbon

Physical review. B, Condensed matter and materials physics, 2005-12, Vol.72 (21), p.214103.1-214103.9, Article 214103

2005

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Theory and hierarchical calculations of the structure and energetics of [0001] tilt grain boundaries in graphene

Physical review. B, Condensed matter and materials physics, 2011-10, Vol.84 (16), Article 165423

2011

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Artificial intelligence for high-throughput discovery of topological insulators: The example of alloyed tetradymites

Physical review materials, 2020-03, Vol.4 (3), Article 034204

2020

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Design of kinetic functionals for many-body electron systems: Combining analytical theory with Monte Carlo sampling of electronic configurations

Physical review. B, Condensed matter and materials physics, 2008-02, Vol.77 (7), Article 073104

2008

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Two-to-three dimensional transition in neutral gold clusters: The crucial role of van der Waals interactions and temperature

Physical review materials, 2019-01, Vol.3 (1), Article 016002

2019

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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

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

Numerical quality control for DFT-based materials databases

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

Materials genes of heterogeneous catalysis from clean experiments and artificial intelligence

Determining surface phase diagrams including anharmonic effects

Crowd-sourcing materials-science challenges with the NOMAD 2018 Kaggle competition

Structure and Electronic Properties of Transition-Metal/Mg Bimetallic Clusters at Realistic Temperatures and Oxygen Partial Pressures

Improved long-range reactive bond-order potential for carbon. I. Construction

Trends in the Adsorption and Dissociation of Water Clusters on Flat and Stepped Metallic Surfaces

(Meta-)stability and Core–Shell Dynamics of Gold Nanoclusters at Finite Temperature

Formation of Water Chains on CaO(001): What Drives the 1D Growth?

Interaction of Hydrated Amino Acids with Metal Surfaces: A Multiscale Modeling Description

SISSO: A compressed-sensing method for identifying the best low-dimensional descriptor in an immensity of offered candidates

Improved long-range reactive bond-order potential for carbon. II. Molecular simulation of liquid carbon

Theory and hierarchical calculations of the structure and energetics of [0001] tilt grain boundaries in graphene

Artificial intelligence for high-throughput discovery of topological insulators: The example of alloyed tetradymites

Design of kinetic functionals for many-body electron systems: Combining analytical theory with Monte Carlo sampling of electronic configurations

Two-to-three dimensional transition in neutral gold clusters: The crucial role of van der Waals interactions and temperature

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