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

Researchers at Rice University and Oak Ridge National Laboratory have unveiled a physics-based model of magnetic resonance relaxation that bridges molecular-scale dynamics with macroscopic magnetic ...

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.

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 ...

A new open-source model of brain metabolism, developed by scientists at École Polytechnique Fédérale de Lausanne (EPFL), has shown how altering key chemicals could restore aged cells to their youthful ...

Determining correlations between molecules at various levels is an important topic in molecular biology. Large language models have demonstrated a remarkable ability to capture correlations from large ...

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 ...

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

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 ...