Simulating how atoms and molecules move over time is a central challenge in computational chemistry and materials science.

Researchers from Google DeepMind, BIFOLD, and TU Berlin have unveiled AI models that simulate molecular behavior without hard-coded physical laws, achieving competitive results through massive ...

Researchers at The University of Manchester have created a groundbreaking physics‑informed machine‑learning model that can run molecular simulations for unprecedented lengths of time, even at ...

A milestone report from the University of Kansas appearing this week in the Proceedings of the National Academy of Sciences proposes a new technique for modeling molecular life with computers.

The rapid advancement of spatial and single-cell omics technologies has revolutionized molecular biosciences by enabling high-resolution profiling of gene ...

Researchers from BIFOLD and Google DeepMind have developed MD-ET, a transformer-based molecular dynamics model that omits traditional physics constraints like energy conservation and equivariance.

Theory, computation, and simulation are foundational to modern energy research. Theoretical understanding reveals why materials and systems behave as they do, predicting performance before experiments ...

Researchers have made a meaningful advance in the simulation of molecular electron transfer -- a fundamental process underpinning countless physical, chemical and biological processes. The study ...

The study, published in Communications Chemistry, explores the first AI‑powered model that can keep molecular simulations running safely and smoothly, even when molecules are pushed to extreme ...

today introduced its molecular medicine infrastructure platform, designed to transform raw genomic files into clinically actionable intelligence across pharmacoge ...