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Atomistic machine learning with irreducible Cartesian natural tensors
Lead StoryNaturegeneral
Aug 27

Atomistic machine learning with irreducible Cartesian natural tensors

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTE91dUc2OU5DX1dDWlRiZVQ2SGNvaFg2QzhxUmFZY1poeVZXMDI1M0sxY2JNQnl1X2VnMU5DcFhXWjRBYzVpNEJwcTQtZzNFUW5uRS04V0tRUXU1VXVLNmVZ?oc=5" target="_blank">Atomistic machine learning with irreducible Cartesian natural tensors</a>  <font color="#6f6f6f">Nature</font>

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Search Results for "Atomistic machine learnin"

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29 stories displayed
Optimal invariant sets for atomistic machine learning
Naturegeneral

Optimal invariant sets for atomistic machine learning

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTE5MdlpDNWpIb1Y0UGFxUllGQ29xblN1TkVVOEgwX3hHeWUtS2d2S1g5S0t5Z05kSGJaT2JycTVldjhIcVlBSkx0aGRtMEc3M3dqWnkyZ1NSLTl3a29weUI4?oc=5" target="_blank">Optimal invariant sets for atomistic machine learning</a>  <font color="#6f6f6f">Nature</font>

Atomistic Landscape of Pt Nanoparticles via Machine Learning: How Size Effect and Hydrogen Adsorption Govern Structural Ensembles and Catalytic Activity
Wiley Online Librarygeneral

Atomistic Landscape of Pt Nanoparticles via Machine Learning: How Size Effect and Hydrogen Adsorption Govern Structural Ensembles and Catalytic Activity

<a href="https://news.google.com/rss/articles/CBMib0FVX3lxTFBVYnR3Mnh3ckYtbFNwaVIxVFl5bWRzN05rUEROSGxfQ2dISG9saVVPRzI5WVZlUXFfLVl3SU5FZDNUcXJZNlZsdmR3d0NPQmxUaC0zNzdTaXhwZl9ZemF2MTJ4bkNzNWp3bDVOMFhJSQ?oc=5" target="_blank">Atomistic Landscape of Pt Nanoparticles via Machine Learning: How Size Effect and Hydrogen Adsorption Govern Structural Ensembles and Catalytic Activity</a>  <font color="#6f6f6f">Wiley Online Library</font>

Massive Atomic Diversity: a compact universal dataset for atomistic machine learning | Scientific Data
Natureworld

Massive Atomic Diversity: a compact universal dataset for atomistic machine learning | Scientific Data

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTE5lM19Ud181MmF2QTJLOGtQN2xFZ2xDcXF1aUVYNVRoV1VkMG5mWEJUNl9EUGFpMGNzQzFjejY4YVNwN00wN3ZKSkF6bDFTSzZ2cHlyODY1cklSZlhrSkN3?oc=5" target="_blank">Massive Atomic Diversity: a compact universal dataset for atomistic machine learning | Scientific Data</a>  <font color="#6f6f6f">Nature</font>

Science‐Driven Atomistic Machine Learning - Margraf - 2023 - Angewandte Chemie International Edition
Wiley Online Libraryscience

Science‐Driven Atomistic Machine Learning - Margraf - 2023 - Angewandte Chemie International Edition

<a href="https://news.google.com/rss/articles/CBMib0FVX3lxTFBDTV9NbFVidzBnbk5LNEl6ZktTQS0xd05LYUVUU0t4VEpJeXJyVHlkbnpBSVBGeU1GMTdmODNfTDJGb0RoRVdnYnE4a3dLWUJEbXBEQl92Nkd5ZTNDb0hVZWwxVjVqQ2lUcV85Y1IzVQ?oc=5" target="_blank">Science‐Driven Atomistic Machine Learning - Margraf - 2023 - Angewandte Chemie International Edition</a>  <font color="#6f6f6f">Wiley Online Library</font>

FALCON: fast active learning for machine learning potentials in atomistic and ab initio molecular dynamics simulations
Naturegeneral

FALCON: fast active learning for machine learning potentials in atomistic and ab initio molecular dynamics simulations

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTFBDak5sT2JwNDdia3ozaEZvREpEUmlHYURWSHM3TEVSRWMxTTJfVEN1am5IUzBxVUJVa1Z2djlzY3ZkRVM2RG1zaHdlMTVIdUJuZW84TEVKaXRqcmJJcHI0?oc=5" target="_blank">FALCON: fast active learning for machine learning potentials in atomistic and ab initio molecular dynamics simulations</a>  <font color="#6f6f6f">Nature</font>

Interpretable machine learning uncovers structural determinants of Wnt-Wntless binding specificity from atomistic simulations
Natureworld

Interpretable machine learning uncovers structural determinants of Wnt-Wntless binding specificity from atomistic simulations

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTFBZYXFGOFA1TWFpYV80VXlSc0pTWHhqUllsNHlJMkdWOFVwTjJzVVJ0a0FnUXYyaS1uUi1CWVg4b3lPc041QWxrcFB3RmNmVVZhd21pNDFUTDFyMXdsVFNV?oc=5" target="_blank">Interpretable machine learning uncovers structural determinants of Wnt-Wntless binding specificity from atomistic simulations</a>  <font color="#6f6f6f">Nature</font>

Atomistic understanding of hydrogen bubble-induced embrittlement in tungsten enabled by machine learning molecular dynamics
Natureworld

Atomistic understanding of hydrogen bubble-induced embrittlement in tungsten enabled by machine learning molecular dynamics

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTE5lWHp0R3BRbUJVb3ZoLVY0VlJObW05ZmVxTTU3YUtid1Itck9jWTZhalRZNUp4bnRtanNrU1dURlB6S1VyRUZwUVp5T0hDUzlXQlFXTWVWN0tnalpNYWFB?oc=5" target="_blank">Atomistic understanding of hydrogen bubble-induced embrittlement in tungsten enabled by machine learning molecular dynamics</a>  <font color="#6f6f6f">Nature</font>

Deep-learning atomistic semi-empirical pseudopotential model for nanomaterials
Naturegeneral

Deep-learning atomistic semi-empirical pseudopotential model for nanomaterials

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTE5KTjBSVXhiY2c3Rmo4SDRNdkl6bU5Zd1NhSGh3b1BDVHNGOExXbWxKbnN3U05hZk5ZUmRSLXFqV0d3eDk2djlEUlZDNldNMFlEZEdIcHQydWE0cGZNaWg0?oc=5" target="_blank">Deep-learning atomistic semi-empirical pseudopotential model for nanomaterials</a>  <font color="#6f6f6f">Nature</font>

Machine learning-enabled atomistic insights into phase boundary engineering of solid-solution ferroelectrics
Natureworld

Machine learning-enabled atomistic insights into phase boundary engineering of solid-solution ferroelectrics

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTFAzTEdHOEMwZUdvWkNIOGh3SFJBWVFJQnhVMFBsdldaa2VIajNoWXZoZkc2NURLUGFMcXE5Z0xHSDZkZ3VBc0dZU0dfT08xZUhGQm1JZmFOS3ZPR0lEN25B?oc=5" target="_blank">Machine learning-enabled atomistic insights into phase boundary engineering of solid-solution ferroelectrics</a>  <font color="#6f6f6f">Nature</font>

Composition-dependent dislocation mobility in FeNiCrCoCu high-entropy alloys based on atomistic simulations and machine learning analysis
Naturegeneral

Composition-dependent dislocation mobility in FeNiCrCoCu high-entropy alloys based on atomistic simulations and machine learning analysis

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTE9qXzNvR2ZCM2diUVFTZ01fMXZmTng4blZ4ZUlEb1d1TTdhSmZiTHJvZUl5MUdiSnBDOHF3MmdpdHZHbVJISnFtWnJ4dkI0RjR3djlkWlVUYnFlQ0wwMmxz?oc=5" target="_blank">Composition-dependent dislocation mobility in FeNiCrCoCu high-entropy alloys based on atomistic simulations and machine learning analysis</a>  <font color="#6f6f6f">Nature</font>

Data as the next challenge in atomistic machine learning
Naturegeneral

Data as the next challenge in atomistic machine learning

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTE9xZ2N3T1FaU2llZmRVanpJM24xR1dHdF9SUnZ4YlZ1OEF1S0ZxeF9uZFZEcEUzTWtZal9DMERLcXk4YjJ4VkhsQm5VaFNneE1EN0lsUVZEeFY4aHVmV1ow?oc=5" target="_blank">Data as the next challenge in atomistic machine learning</a>  <font color="#6f6f6f">Nature</font>

Model-free estimation of completeness, uncertainties, and outliers in atomistic machine learning using information theory
Naturetech

Model-free estimation of completeness, uncertainties, and outliers in atomistic machine learning using information theory

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTE9BMXcxNUZ6cVdIRmhPeWc3VFZyaU11NXI4d0F3ZExsSlNJNlRGVzZEU1Y4SFkzdHVVUVl4eGNVaGFybUlBSHdjdVZxV2xNa01jZ3pNN0xHcnBQNzhNNW5J?oc=5" target="_blank">Model-free estimation of completeness, uncertainties, and outliers in atomistic machine learning using information theory</a>  <font color="#6f6f6f">Nature</font>

An automated framework for exploring and learning potential-energy surfaces
Naturegeneral

An automated framework for exploring and learning potential-energy surfaces

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTE8zemVOdUh4Ynp3M1RjMXFUU0VIM1JUaVNQTjloM0JaVXREREpPSkpXVkFZV3gxNnA5Q2VVT1ZpUTlvdmNmaVhnS3pkOWRma3c4SUdvbnBrdElrSTJhalYw?oc=5" target="_blank">An automated framework for exploring and learning potential-energy surfaces</a>  <font color="#6f6f6f">Nature</font>

Universal machine learning for the response of atomistic systems to external fields
Natureworld

Universal machine learning for the response of atomistic systems to external fields

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTE9rQ0d5ZFRZc0RPLVdNOENwYXdUdmpUajJfVnNrT1ItYnJJNFBxTElZcDhFbEk3X0NOZnRUTC01ZHNZalNMWHdPZlYyNUY1OGVmVGFQY2x6Ti14TlBUV0Yw?oc=5" target="_blank">Universal machine learning for the response of atomistic systems to external fields</a>  <font color="#6f6f6f">Nature</font>

Atomistic learning in the electronically grand-canonical ensemble | npj Computational Materials
Naturegeneral

Atomistic learning in the electronically grand-canonical ensemble | npj Computational Materials

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTFA5YzN1OUE1bXNQSzlwY2lza3FXbEFxOUYwNWwxNEVMTFRJWU1LX1draC1nZ04weGhRc1V0NjItdk4tLU1RdGttSGllOTNUVDhHVTRpY0V5ZFhMcWdYeXBB?oc=5" target="_blank">Atomistic learning in the electronically grand-canonical ensemble | npj Computational Materials</a>  <font color="#6f6f6f">Nature</font>

Learning local equivariant representations for large-scale atomistic dynamics
Naturegeneral

Learning local equivariant representations for large-scale atomistic dynamics

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTE1EMkNFaDBsUk84MjBwVmluV0pqbU40VWJmbkN4eC15VldMQlA0WVBZZldmNmMyY19SdU53U0JtQ21USmR5ZU1SYW9BdDNKSTBYY1ZKNFpXMzhGbDRiVGx3?oc=5" target="_blank">Learning local equivariant representations for large-scale atomistic dynamics</a>  <font color="#6f6f6f">Nature</font>

Atomistic simulation assisted error-inclusive Bayesian machine learning for probabilistically unraveling the mechanical properties of solidified metals
Natureworld

Atomistic simulation assisted error-inclusive Bayesian machine learning for probabilistically unraveling the mechanical properties of solidified metals

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTE9fdVlXMmxlMlp3d0tBNWQ0VjdrZ3ZGYmpRTlZZQnYwU3dtY0lmRGh5NUl6QXNoeDJCZUlCVzh3cUI0NUhwM0dYTWJsN3JULU5TeDg0ZHJ5dFZHcWR0S0tB?oc=5" target="_blank">Atomistic simulation assisted error-inclusive Bayesian machine learning for probabilistically unraveling the mechanical properties of solidified metals</a>  <font color="#6f6f6f">Nature</font>

Benchmarking universal machine learning interatomic potentials on elemental systems
Natureworld

Benchmarking universal machine learning interatomic potentials on elemental systems

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTFB5YWlnMlE0R0k5Z1pIZ0NZbTJja1ZmVDU0S3pwakd6VUxWWG5RdTFDUk13MkFQYVoyVVA3cnFFNE9fR0JIQmxiY3EtNGpyTzFLalF1dUdlOUtLQjgtdTJR?oc=5" target="_blank">Benchmarking universal machine learning interatomic potentials on elemental systems</a>  <font color="#6f6f6f">Nature</font>

Machine learning of charges and long-range interactions from energies and forces
Naturegeneral

Machine learning of charges and long-range interactions from energies and forces

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTE5weHRlYlU5b3JwSFVWUklpSmRfeHJ5X24xbmlISENrZTRnZkRVa21oTkNrZy1CSk9sZnlqbGRGd29PSFJFdWxuTnpTd2VVczZKblR1S0w4M0xnUjlwWklZ?oc=5" target="_blank">Machine learning of charges and long-range interactions from energies and forces</a>  <font color="#6f6f6f">Nature</font>

Graph atomic cluster expansion for foundational machine learning interatomic potentials
Natureworld

Graph atomic cluster expansion for foundational machine learning interatomic potentials

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTE1HeUJXSjVZWFJLS2dmMVQxOUNLcjFjZkRVWmN5WWNLbXduTnVrcjFLUnJ4ZUV4aEFjRHEybUZTY3E2NjVKb3YtWTU2NmJVWDNqM0FaOUpQaXlQaHg2WjNj?oc=5" target="_blank">Graph atomic cluster expansion for foundational machine learning interatomic potentials</a>  <font color="#6f6f6f">Nature</font>

Platonic representation of foundation machine learning interatomic potentials
Natureworld

Platonic representation of foundation machine learning interatomic potentials

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTE1PSDFBOEp6U3d0czN4cDhoN2YzeEZoMW1UWGZqOXZYaXhEZ1ZJSnB4Q0VKaDJaRXFKWndyVkdIVDZxRU1VZl9tZ2tMMXkzeVhxR1BFQWNmWGJSYWFoN3dB?oc=5" target="_blank">Platonic representation of foundation machine learning interatomic potentials</a>  <font color="#6f6f6f">Nature</font>

CHGNet as a pretrained universal neural network potential for charge-informed atomistic modelling
Naturetech

CHGNet as a pretrained universal neural network potential for charge-informed atomistic modelling

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTFB6MWd6c056VklwYUYxZzkxNTdRTFJNZDhtUmJBT19yLUpveU9PUGp0aVNDRFBQbEx6UTk1ZV9JckZQRWd4V2dRS1RyRlN5UVl4dy01Y0VwR0V5bk5CdXY4?oc=5" target="_blank">CHGNet as a pretrained universal neural network potential for charge-informed atomistic modelling</a>  <font color="#6f6f6f">Nature</font>

Machine learning and atomistic origin of high dielectric permittivity in oxides
Naturegeneral

Machine learning and atomistic origin of high dielectric permittivity in oxides

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTFA1X2N4dVNOcHU4NkRieko4TFFQbVRWTFBuM2ItSEdOSWc3dGV4UGMzU21jVWhxRjdSa2RLNkVya2ROUU9oTjVLbWFENEpmRFcxZXN4MkI0S3JZa09OMDg4?oc=5" target="_blank">Machine learning and atomistic origin of high dielectric permittivity in oxides</a>  <font color="#6f6f6f">Nature</font>

Atomistic Origin of Microsecond Carrier Lifetimes at Perovskite Grain Boundaries: Machine Learning-Assisted Nonadiabatic Molecular Dynamics
ACS Publicationstech

Atomistic Origin of Microsecond Carrier Lifetimes at Perovskite Grain Boundaries: Machine Learning-Assisted Nonadiabatic Molecular Dynamics

<a href="https://news.google.com/rss/articles/CBMipwFBVV95cUxQTl9qWFp2UENfXzJYdUdrNEJSN0dOMG03TmNnOVdKQldfRl9RbFN5Mi1hZVFYRGN0UURDSVpla3BUN0I0T0M0QzgtS1hiSlUyamUwTVRLeTN5WkxSZVg1Y3hTX0xWdng1OVlLYk84TmRhdTFVTzVTWnJZRjJILW9rVlNQQm9sdmVJa2pTdkU0X3B3SDZXSFc2ektOajI1WDRYVDEtd1JWbw?oc=5" target="_blank">Atomistic Origin of Microsecond Carrier Lifetimes at Perovskite Grain Boundaries: Machine Learning-Assisted Nonadiabatic Molecular Dynamics</a>  <font color="#6f6f6f">ACS Publications</font>

Pushing charge equilibration-based machine learning potentials to their limits
Naturegeneral

Pushing charge equilibration-based machine learning potentials to their limits

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTE5CbnNsMUZmcm9BMzF3Rkk1b3hiY1FwV0dNbzFZZjY5TjIxWkxVdXpDZ3dwR092UGczbDFocVNHdmI0M0hjaHBsRlJyS3ZsTVBMQS1lb1JSbTV0ZTlKNUpz?oc=5" target="_blank">Pushing charge equilibration-based machine learning potentials to their limits</a>  <font color="#6f6f6f">Nature</font>

Atomistic and machine learning studies of solute segregation in metastable grain boundaries
Naturetech

Atomistic and machine learning studies of solute segregation in metastable grain boundaries

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTE45SThFZU5mQ214cThETEppaElnZ0pBUTFXVnBRM3hJams4MGJ4bDFScnYxaVBGcjFPTjNiaGNiVUNuZ2h2UmtsWGdwbHY0d1lkd2xPVHlyZ3h0dHNDRDdV?oc=5" target="_blank">Atomistic and machine learning studies of solute segregation in metastable grain boundaries</a>  <font color="#6f6f6f">Nature</font>

Cartesian atomic cluster expansion for machine learning interatomic potentials | npj Computational Materials
Naturegeneral

Cartesian atomic cluster expansion for machine learning interatomic potentials | npj Computational Materials

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTE12YUdDeTNLazNPX2pISUFrd3Q0RjFaM1g5R1FpMDE5TVNrNFJISHJVWENsYWJJZHVmMnlfelNvaXZveW9aQVpJSVA0QWN2ZUtZQV9ZN3l3ZGtpZ05fT01F?oc=5" target="_blank">Cartesian atomic cluster expansion for machine learning interatomic potentials | npj Computational Materials</a>  <font color="#6f6f6f">Nature</font>

Capturing short-range order in high-entropy alloys with machine learning potentials
Naturegeneral

Capturing short-range order in high-entropy alloys with machine learning potentials

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTE9MbHJqZEhfRXk1N2hmcTg0V29NR1UyZnlPQnI1RGRCQThFVDlqcXF6NUhCVnBvLVBtQ1pJajN2d1F0bGh1M1BMelZmTkdUNjFCMFpKbE50Ync0YmRmNG9n?oc=5" target="_blank">Capturing short-range order in high-entropy alloys with machine learning potentials</a>  <font color="#6f6f6f">Nature</font>

Atomistic insights into adhesion characteristics of tungsten on titanium nitride using steered molecular dynamics with machine learning interatomic potential
Natureworld

Atomistic insights into adhesion characteristics of tungsten on titanium nitride using steered molecular dynamics with machine learning interatomic potential

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTE1Fa2hiUnVXYUtGRVNEd0w2NWdKVFNBaWtFS2hMR2oyM3Y5YWRMYzRMelZteGR1Qm5MTmx5SFNxa0xfaXNOREQzX25zb1BMTjJKV3pWaXBITlRXMGRkY3Jj?oc=5" target="_blank">Atomistic insights into adhesion characteristics of tungsten on titanium nitride using steered molecular dynamics with machine learning interatomic potential</a>  <font color="#6f6f6f">Nature</font>

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