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Category:All HeadlinesWorld & GeopoliticsMarkets & EconomyTech & AIPoliticsSearch results for: "High-throughput atomistic" (30 stories)

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A graph neural network for the era of large atomistic models
Lead StoryNaturegeneral
May 25

A graph neural network for the era of large atomistic models

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTE5nZ0QzR1JVUUhRQ29sZ19mRmNBcEdaVVEtOGY4RXBCbzhCMDVlRmVWUGJocFdramlxZzE0NEJwNFhSUTRlQjA5Uk5PenI5VTJIYUZXTWU2M3JfYVhqaHBF?oc=5" target="_blank">A graph neural network for the era of large atomistic models</a>  <font color="#6f6f6f">Nature</font>

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Search Results for "High-throughput atomistic"

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29 stories displayed
Building Custom Atomistic Simulation Workflows for Chemistry and Materials Science with NVIDIA ALCHEMI Toolkit
NVIDIA Developerscience

Building Custom Atomistic Simulation Workflows for Chemistry and Materials Science with NVIDIA ALCHEMI Toolkit

<a href="https://news.google.com/rss/articles/CBMi3gFBVV95cUxPTHV3Y0VSZFNhNk1YcFpTdEwyTF9DcDNVZ0I5aEppZE9CTUF6UDRFdmhQLWVXS3BzakFUUmR4OWFlTC1UR1QyUGl4VjVhOTJ0aUtkOXkwMUtsODJlaWFlRmZ1MzhzNlRrNUl0aWtHczVCTFg4ZWVfQU1hTU5JbkgtWEtEZHhSSnlBb3lHV19GbDhFazExQ1lNdHEwdlJkVlBzZDJYcTdJU3JNaVprQjJVWG81ekpYY3hFQTlRd0pUV2NzVFdBQTMwb2lTRldSVm1qRVB5YjBsaE81NXNZdFE?oc=5" target="_blank">Building Custom Atomistic Simulation Workflows for Chemistry and Materials Science with NVIDIA ALCHEMI Toolkit</a>  <font color="#6f6f6f">NVIDIA Developer</font>

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Scientists deploy AI agents to accelerate discovery of new materials
Argonne National Laboratory (.gov)tech

Scientists deploy AI agents to accelerate discovery of new materials

<a href="https://news.google.com/rss/articles/CBMinAFBVV95cUxPTF9sUmZVZnI1N2xvVXpqMnhwaWVVa1V2NWk2MUs5cGFtel8yWUpZeGN4WTVpQUtpRjBxc3Nhd0FGbUwzYS1JTGU5NGhBUTFGMlotT1JGSGdjdXl0VHl2czNUY0E5TzZqUF9oNlVweTNaOENCOVZfRDJjOUI0clA4cC1VYy0xSnlWdEd2THg4SHZ0SWNQdk9GU2RhcE8?oc=5" target="_blank">Scientists deploy AI agents to accelerate discovery of new materials</a>  <font color="#6f6f6f">Argonne National Laboratory (.gov)</font>

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LAMBench: a benchmark for large atomistic models - npj Computational Materials
Naturegeneral

LAMBench: a benchmark for large atomistic models - npj Computational Materials

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTE1ia3JLUGlvbW1FLWxMNS1uN05iMmtacFZmRHdQUFZGdnRRcXJVcU9vRU0xRmlmN0hsRVBGX1pucVpaUzJ6Y3JBUlNwZDZ4UEFjZEJNRndHWFdXNnhZMm1z?oc=5" target="_blank">LAMBench: a benchmark for large atomistic models - npj Computational Materials</a>  <font color="#6f6f6f">Nature</font>

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Accelerating AI-Powered Chemistry and Materials Science Simulations with NVIDIA ALCHEMI Toolkit-Ops
NVIDIA Developertech

Accelerating AI-Powered Chemistry and Materials Science Simulations with NVIDIA ALCHEMI Toolkit-Ops

<a href="https://news.google.com/rss/articles/CBMizwFBVV95cUxQYkNXZ19Wa0FUNDh0enpSWHJfY1Y1Q1U5SXJpSTlWdzgyc0w1ZjBtTEczd003eE1DX0t6UHJZTzhoZElMQnRsb1BfeEJZbGN2X1h0UVM4cU43TkpIMGZBTjQzTnJ2UVRwRXV6eXZfTWVOcEhaOFpFSW92S2pwOUFWU0ZEcjM1OS0xQ01jY2NrX1JlUEt5TXU3VkNhRXozb2F3TzNJOG1PRXJXZ2V0MWlVbHM3cngxTDZsQmZWR0wxN3Bob3I5OURGQlZtRk9hdmM?oc=5" target="_blank">Accelerating AI-Powered Chemistry and Materials Science Simulations with NVIDIA ALCHEMI Toolkit-Ops</a>  <font color="#6f6f6f">NVIDIA Developer</font>

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Geodite Achieves Accurate Equivariant Interatomic
Quantum Zeitgeistgeneral

Geodite Achieves Accurate Equivariant Interatomic

<a href="https://news.google.com/rss/articles/CBMijwFBVV95cUxQeHlsUm5EdWdJVXU3OFlxMWtjbDNGX0lNeVk5YUJnRWxnMTNxaDRBamJ5Zk8wdDBVYU1oU2FUZ1hrdkZ4Wk94eHFtSFdxZmIzdlJURDFNMGYtLW0wU3h5NDBOb21UTDAxWFM4RlZRUDNoOVlUTDRwaTVCMWhwQVZITVZDTXN1bmxEY0phdXFzVQ?oc=5" target="_blank">Geodite Achieves Accurate Equivariant Interatomic</a>  <font color="#6f6f6f">Quantum Zeitgeist</font>

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Making atomistic materials calculations accessible with the AiiDAlab Quantum ESPRESSO app
Naturetech

Making atomistic materials calculations accessible with the AiiDAlab Quantum ESPRESSO app

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTE9mTVRGUS1aZnMwc3JMYVVETGNYR3ZRUk50b0hPX1pyT1ZVV1UwdHFoWkhiODNKSUJnc3FkYlk2TC1WbWRHLVFYOW96amNYRGMzNkVHYkNXSm5OSEZpZlgw?oc=5" target="_blank">Making atomistic materials calculations accessible with the AiiDAlab Quantum ESPRESSO app</a>  <font color="#6f6f6f">Nature</font>

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NVIDIA’s ALCHEMI Toolkit Links With MatGL For Graph-Based
Quantum Zeitgeistgeneral

NVIDIA’s ALCHEMI Toolkit Links With MatGL For Graph-Based

<a href="https://news.google.com/rss/articles/CBMiYEFVX3lxTFBUTFlpX0pBWDA2OGtDRnUzQi04Q1BKYVh1MmVVWHN0V1dvRmJfTjNZLWxfaFFGZFhEeHRjMGFaYUQ2YjAtNGJKQ2drWldWWC1wbkduSmJDM091ZjVvajgzRA?oc=5" target="_blank">NVIDIA’s ALCHEMI Toolkit Links With MatGL For Graph-Based</a>  <font color="#6f6f6f">Quantum Zeitgeist</font>

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Faster Chemistry and Materials Discovery with AI-Powered Simulations Using NVIDIA ALCHEMI
NVIDIA Developertech

Faster Chemistry and Materials Discovery with AI-Powered Simulations Using NVIDIA ALCHEMI

<a href="https://news.google.com/rss/articles/CBMiwgFBVV95cUxOWnROenR3RTVzM2NoeFBsSmlfUmJQNUdCMUtOVlJpZm9GcWFrUGlDczVqTWtiY1JEdFcwTlZEem5wOGt5aFZLOWhubVIxYWRxa3ZGemozRHJKQUlPbXR1aUZOZjNHSDNEb3FBaWNzaHhsOHNDNnUxSzZwbGQwLU50N3R2UUVlRjVuZXR6QXg2UVl4eEcwOUtRcUlsTnFIaVFCOUpVTmNiSS1icVpPYUR4RlhrTDMtX0IwT1FVbTdVVUVwUQ?oc=5" target="_blank">Faster Chemistry and Materials Discovery with AI-Powered Simulations Using NVIDIA ALCHEMI</a>  <font color="#6f6f6f">NVIDIA Developer</font>

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High-throughput atomistic modeling of nanocrystalline structure and mechanics of calcium aluminate silicate hydrate
Naturegeneral

High-throughput atomistic modeling of nanocrystalline structure and mechanics of calcium aluminate silicate hydrate

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTE96bVQ3ZlhMRjFzemN1MENISHRFamRqSVpoS2E0eVpMcXdCenZoTG5rWjJnM2dPX1hUSFVQMDYtZmYzd2tyU3Aya3E0OWJTU1BJU29ZZ0lSaUNnandhenBZ?oc=5" target="_blank">High-throughput atomistic modeling of nanocrystalline structure and mechanics of calcium aluminate silicate hydrate</a>  <font color="#6f6f6f">Nature</font>

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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>

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Heterogeneous ensemble enables a universal uncertainty metric for atomistic foundation models
Naturetech

Heterogeneous ensemble enables a universal uncertainty metric for atomistic foundation models

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTE9TbWxZME5zaGRiOUdDWmdPdV81cVFwNl9kcUZGNFYxZWdzOE5neUZ3NVQ5LXl6ZGpyTjRPNjdVSjhmODhrN05YeW42alUzWUhSamRVR18tUDMwVmtaV3BB?oc=5" target="_blank">Heterogeneous ensemble enables a universal uncertainty metric for atomistic foundation models</a>  <font color="#6f6f6f">Nature</font>

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Design of active sites for amine-functionalized direct air capture materials using integrated high-throughput calculations and machine learning | Communications Chemistry
Naturetech

Design of active sites for amine-functionalized direct air capture materials using integrated high-throughput calculations and machine learning | Communications Chemistry

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTE9NeVVhNFR2S3VqbFE5emhvSEJiZ01oMzJHc29teUM5RFI0T1VCNVdYaVJwOXJaQVJObkJVSi1tVmZXeU1lZnNEM2lMR2x4dDB1dWxLYkg2a0lIUm5VQVMw?oc=5" target="_blank">Design of active sites for amine-functionalized direct air capture materials using integrated high-throughput calculations and machine learning | Communications Chemistry</a>  <font color="#6f6f6f">Nature</font>

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Optimized protein-water interactions and torsional refinements yield balanced atomistic protein force fields
Naturegeneral

Optimized protein-water interactions and torsional refinements yield balanced atomistic protein force fields

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTE1mQVpObFdUejlJWmdtRkZkbDBBbndYd09DbER4MTBla2ZVVVFPOG5pSUhuQnBRbk8ycl9YU0hWN19EYnlkR2RqRUJ4TzRyVHBjOWxteFRZLUZUS05RSEY4?oc=5" target="_blank">Optimized protein-water interactions and torsional refinements yield balanced atomistic protein force fields</a>  <font color="#6f6f6f">Nature</font>

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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>

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Bayesian Optimization of Grain-Boundary Segregation in High-Entropy Alloys
Naturetech

Bayesian Optimization of Grain-Boundary Segregation in High-Entropy Alloys

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTFB6eFhhX09sZ3lwZTRjd0tNMVY0c29xUkJFRW52b2RnMnJqQnc2R1N4Y2o0QjR4WWlaMFJrVXBrSHdxc2pkNERMQnhnaENyZkNfS3lTTTNGbUpHREIxbmln?oc=5" target="_blank">Bayesian Optimization of Grain-Boundary Segregation in High-Entropy Alloys</a>  <font color="#6f6f6f">Nature</font>

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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>

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Atomistic machine learning with irreducible Cartesian natural tensors
Naturegeneral

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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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>

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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>

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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>

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Rapid and accurate predictions of perfect and defective material properties in atomistic simulation using the power of 3D CNN-based trained artificial neural networks
Naturetech

Rapid and accurate predictions of perfect and defective material properties in atomistic simulation using the power of 3D CNN-based trained artificial neural networks

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTE52Rzg5Y2oxNTR5MmJvdWc2STJuZDNxVmVrVjFVUC13T09zU1B5RHUwalFxT1RMOUV5SjMtdDlsNk10NndUc291Ui04SGsyTG9pa29taHN4cDdkM1VFWUlV?oc=5" target="_blank">Rapid and accurate predictions of perfect and defective material properties in atomistic simulation using the power of 3D CNN-based trained artificial neural networks</a>  <font color="#6f6f6f">Nature</font>

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Scaling Laws of Graph Neural Networks for Atomistic Materials Modeling
alphaXivgeneral

Scaling Laws of Graph Neural Networks for Atomistic Materials Modeling

<a href="https://news.google.com/rss/articles/CBMiUEFVX3lxTE0zeDRKQlk3UjF5WjUwUEJuY2NmV3o3bkgyWXdLRmw3RzRHcHdDei1CUjRRaDgwd0QzM1VVVHpYMy1pTVhlSUVqQlZfX1JOZVlK?oc=5" target="_blank">Scaling Laws of Graph Neural Networks for Atomistic Materials Modeling</a>  <font color="#6f6f6f">alphaXiv</font>

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: a first-principles approach supported by electrochemical validation
Naturegeneral

: a first-principles approach supported by electrochemical validation

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTE1oZjNVV1JXdy1XSU5GWUp3dWpma0tfYXFVT0prY0Nya0tVMFRvazhOcjU2UWRzOHNlV0JVaWtlVjNmT18xVUhMTEJrSGVjajAwaDdBU2toRzk0ZHN2TGJj?oc=5" target="_blank">: a first-principles approach supported by electrochemical validation</a>  <font color="#6f6f6f">Nature</font>

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Atomistic-scale analysis of the deformation and failure of polypropylene composites reinforced by functionalized silica nanoparticles
Naturetech

Atomistic-scale analysis of the deformation and failure of polypropylene composites reinforced by functionalized silica nanoparticles

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTE9XQlBwcDJTSEZBTHdGcVhTb2xFVUtNTW8yTXBTNWhQQV9HM3AyWW1ldlJfVlVVZm5qbW8tZWZWU1JLME01WjJhVXRiY2lDUEw5WUFQZHN1dm5nX25RMkhv?oc=5" target="_blank">Atomistic-scale analysis of the deformation and failure of polypropylene composites reinforced by functionalized silica nanoparticles</a>  <font color="#6f6f6f">Nature</font>

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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>

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Beyond Ideal Crystals: The Case For Scale In Atomistic Modeling
Semiconductor Engineeringgeneral

Beyond Ideal Crystals: The Case For Scale In Atomistic Modeling

<a href="https://news.google.com/rss/articles/CBMilgFBVV95cUxNZkx4aEpaN2hSZWFLSkNncHo4UFB0ZnlGSWZ6MHAzWTdaZEUwd01VazZoSHJOalZNTC1QSzkzRWd5MEpLbEx3YmZDSVhEbHdfWVFsUTBrZVBMWlhvNmlUWFBiY3o5YXlZSV9UZUVBeHY4VnlVSHI3NDI1cV9EQmhlcnk0WUFzNnctcjMwNDJlSkNJZFluRlE?oc=5" target="_blank">Beyond Ideal Crystals: The Case For Scale In Atomistic Modeling</a>  <font color="#6f6f6f">Semiconductor Engineering</font>

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Optimization of Coulomb energies in gigantic configurational spaces of multi-element ionic crystals
Naturescience

Optimization of Coulomb energies in gigantic configurational spaces of multi-element ionic crystals

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTFBTTWFIRjlxaVExcl9BeUpvZ1lGdEFoSmlWaHZqMEdURFFYR2x5VUc2cVE2UFlLQ1d4Rm9ZZWtHbWVPb24zcXMxWmhsZF9YMmNZMDduYWUwQnBUQ3poNUNJ?oc=5" target="_blank">Optimization of Coulomb energies in gigantic configurational spaces of multi-element ionic crystals</a>  <font color="#6f6f6f">Nature</font>

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Atomistic fracture in bcc iron revealed by active learning of Gaussian approximation potential
Naturegeneral

Atomistic fracture in bcc iron revealed by active learning of Gaussian approximation potential

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTFB0anFGejB3Uk5wZ0IxNWcyNDlrdGI4Zzd2dC03ZnJoYi00eGFqdFlRYmZrd091UDBzTHZKLWtpTGNzVFN0bWtBRHFtbnlHUjBGR2N1OE1SRDBvZExSUlQw?oc=5" target="_blank">Atomistic fracture in bcc iron revealed by active learning of Gaussian approximation potential</a>  <font color="#6f6f6f">Nature</font>

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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>

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"High-throughput atomistic" — Live Google News Trends & Headlines