#machinelearning

A Dual-cutoff Machine-learned Potential for Condensed Organic Systems Obtained via Uncertainty-guided Active Learning

Katherine Hollingsworth

Nov 122 min read

A Dual-cutoff Machine-learned Potential for Condensed Organic Systems Obtained via Uncertainty-guided Active Learning

This significant work explores the innovative application of machine-learned potentials (MLPs) to improve the accuracy and efficiency of pr

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Protecting the Environment with the Polymer Expert

Katherine Hollingsworth

Sep 92 min read

Protecting the Environment with the Polymer Expert

Polypropylene straws survive in the environment for decades, endanger wildlife, and eventually release harmful chemicals as they decompose.

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MedeA Software Release MedeA 3.9 -- Materials Acceleration!

Katherine Hollingsworth

May 245 min read

MedeA Software Release MedeA 3.9 -- Materials Acceleration!

Accelerating Materials Innovation: Connecting Quantum Simulations, Machine Learning, and Mesoscale Modeling to Speed Up Materials Research

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Revolutionizing Materials Research: Machine-Learned Interatomic Potentials Unleash the Power of Computational Innovation

Katherine Hollingsworth

Jan 292 min read

Revolutionizing Materials Research: Machine-Learned Interatomic Potentials Unleash the Power of Computational Innovation

AI and machine learning are penetrating materials computer simulations at a staggering pace. In particular, high-throughput generation of...

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MedeA Software Release MedeA 3.8 -- Micro to Macro!

Katherine Hollingsworth

Dec 5, 20234 min read

MedeA Software Release MedeA 3.8 -- Micro to Macro!

Materials Design Announces the Release of MedeA 3.8 “Micro to Macro”! Materials Design is delighted to announce the latest release of its...

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MedeA Software Training at the South African CHPC National Conference 2023

Katherine Hollingsworth

Nov 27, 20232 min read

MedeA Software Training at the South African CHPC National Conference 2023

4-7 December 2023 Kruger National Park Skukuza Rest Camp MedeA Software Training 4 December 2023, David Reith, Alexander Mavromaras...

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MedeA Software Release MedeA 3.7 -- Material Performance!

Katherine Hollingsworth

Apr 27, 20232 min read

MedeA Software Release MedeA 3.7 -- Material Performance!

Materials Design Announces the Release of MedeA 3.7, Material Performance! Materials Design announces the release of MedeA 3.7 the latest...

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Materials Design’s State-of-the-Art Tools Supporting Tomorrow’s Energy Solutions: Controlled Fusion

Katherine Hollingsworth

Jan 19, 20233 min read

Materials Design’s State-of-the-Art Tools Supporting Tomorrow’s Energy Solutions: Controlled Fusion

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MedeA Software Release MedeA 3.6 -- Material Impact!

Katherine Hollingsworth

Dec 8, 20223 min read

MedeA Software Release MedeA 3.6 -- Material Impact!

MedeA 3.6 - highly integrated machine learning methods that extend 'ab initio' accuracy to mesoscale system sizes and time scales...battery

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Webinar: Interview with Dr. Jozef Bicerano, a world-expert in polymer modeling

Katherine Hollingsworth

Oct 25, 20222 min read

Webinar: Interview with Dr. Jozef Bicerano, a world-expert in polymer modeling

UGM Plenary Speaker Spotlight Tuesday, we host Dr. Jozef Bicerano; founder and President of Bicerano & Associates Consulting, LLC, USA...

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Webinar: Δ-Machine Learning beyond DFT: from phase transitions to quantum paraelectricity & CO...

Katherine Hollingsworth

Oct 16, 20224 min read

Webinar: Δ-Machine Learning beyond DFT: from phase transitions to quantum paraelectricity & CO...

UGM Plenary Speaker Spotlight Tuesday, we host Dr. Carla Verdi; Faculty at University of Vienna, Austria and Dr. Georg Kresse; Professor...

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Thursday's UGM Training: Generating and Applying Machine-Learned Potentials with MedeA

Katherine Hollingsworth

Oct 12, 20221 min read

Thursday's UGM Training: Generating and Applying Machine-Learned Potentials with MedeA

UGM MedeA Training Generating and Applying Machine-Learned Potentials with MedeA Instructor: Dr. David Reith Density functional theory...

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Wednesday's UGM Webinar: Atomistic Simulations with High-Dimensional Neural Network Potentials

Katherine Hollingsworth

Oct 10, 20222 min read

Wednesday's UGM Webinar: Atomistic Simulations with High-Dimensional Neural Network Potentials

UGM Plenary Speaker Spotlight This week, we host Jörg Behler; Full Professor of Theoretical Chemistry University of Göttingen, Germany...

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Tuesday's UGM Webinar: Materials Innovations for Chemical Separations

Katherine Hollingsworth

Sep 30, 20223 min read

Tuesday's UGM Webinar: Materials Innovations for Chemical Separations

Jeffrey Grossman; Department Head of Materials Science and Engineering at the Massachusetts Institute of Technology

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Upcoming Webinar: Radionuclide Sequestration in MOFs

Katherine Hollingsworth

Sep 14, 20223 min read

Upcoming Webinar: Radionuclide Sequestration in MOFs

Radionuclide Sequestration in MOFs: DFT Method Exploration and a Conceptualization of Graph Neural Networks This webinar will be focused...

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MedeA Software Release MedeA 3.5 -- Make Your Work Flow!

Katherine Hollingsworth

Jul 13, 20223 min read

MedeA Software Release MedeA 3.5 -- Make Your Work Flow!

Materials Design Announces the Release of MedeA 3.5, 'Make Your Work Flow!'. Materials Design is delighted to announce a new release of...

553 views0 comments

MedeA Software Release MedeA 3.4 -- Material Control!

Katherine Hollingsworth

Dec 20, 20213 min read

MedeA Software Release MedeA 3.4 -- Material Control!

Materials Design, Inc. Announces the Release of MedeA 3.4, 'Material Control'.  MedeA 3.4 includes groundbreaking Machine-Learned...

803 views0 comments

MedeA Software Release MedeA 3.3 -- Material Intelligence!

Katherine Hollingsworth

Jul 12, 20213 min read

MedeA Software Release MedeA 3.3 -- Material Intelligence!

Materials Design, Inc. Announces the Release of MedeA 3.3, 'Material Intelligence'. "We are delighted to announce the release of MedeA...

1,567 views0 comments