Artificial intelligence (AI) is increasingly transforming computational mechanics, yet many AI-driven models remain limited by poor interpretability, weak generalization, and insufficient physical ...

Machine learning is transforming many scientific fields, including computational materials science. For about two decades, scientists have been using it to make accurate yet inexpensive calculations ...

Theory and understanding underpin a great deal of experimentation and engineering. Working together experimentalists can be guided by theoretical predictions and theoreticians can refine their models ...

Large language models are powering a new generation of AI agents that could transform computational chemistry from a ...

A rotating cylinder with its side cut away to expose the core, showing patches of purple, blue, green, yellow, and orange that are dense in the middle and more diffuse toward the edges. This rotating ...