Phys.org

Computational chemistry method can wring more information out of electronic structure calculations

Back in the old days—the really old days—the task of designing materials was laborious. Investigators, over the course of 1,000-plus years, tried to make gold by combining things like lead, mercury, ...
Phys.org

Machine learning enables accurate electronic structure calculations at large scales for material modeling

The arrangement of electrons in matter, known as the electronic structure, plays a crucial role in fundamental but also applied research, such as drug design and energy storage. However, the lack of a ...
EurekAlert!

Frontier AI in computational civil engineering: a review of graph, sequence, physics-informed deep learning, and beyond (2020–2025)

Researchers present a comprehensive review of frontier AI applications in computational structural analysis from 2020 to 2025, focusing on graph neural networks (GNNs), sequence-to-sequence (Seq2Seq) ...
Michigan Technological University

Researchers Apply Machine Learning and AI in Search of Less Costly Electronic Structure Method

Electron density prediction for a four-million-atom aluminum system using machine learning, deemed to be infeasible using traditional DFT method. × Researchers from Michigan Tech and the University of ...