Discover how a new machine learning method can help scientists predict which MOF structures are good candidates for advanced ...

Physics-based simulations, that staple of traditional HPC, may be evolving toward an emerging, AI-based technique that could radically accelerate simulation runs while cutting costs. Called “surrogate ...

A new machine learning tool developed at Princeton will enable researchers to sift through trillions of design options to predict which metal organic framework will be useful in laboratories or ...

The authors devise an efficient quantum approach to address the van der Waals interactions due to photoexcitations by approximating the Bethe-Salpeter equation. Both attractive/repulsive forces can ...

Lawrence Livermore National Laboratories Director Dr. Kim Budil speaks during a news conference with fellow administrators and scientists at the Department of Energy headquarters to announce a ...

A new study presented at the ACS Spring 2023 meeting shows how the powerful computational techniques behind artificial intelligence tools such as ChatGPT can help chemists train machines to better ...

Research, development, and production of novel materials depend heavily on the availability of fast and at the same time accurate simulation methods. Machine learning, in which artificial intelligence ...

Researchers have used machine learning and supercomputer simulations to investigate how tiny gold nanoparticles bind to blood proteins. The studies discovered that favorable nanoparticle-protein ...

LANCASTER, Calif.--(BUSINESS WIRE)--Simulations Plus, Inc. (Nasdaq: SLP), a leading provider of modeling and simulation software and services for pharmaceutical safety and efficacy, today announced it ...

An international team led by Einstein Professor Cecilia Clementi in the Department of Physics at Freie Universität Berlin introduces a breakthrough in protein simulation. The study, published in the ...