Computational chemistry often requires specialized expertise, multiple software tools, and lengthy workflows. Researchers at the U.S. Department of Energy’s Argonne National Laboratory have developed ...

A collaborative effort between Meta, Lawrence Berkeley National Laboratory and Los Alamos National Laboratory leverages Los Alamos' expertise in building tools for molecular screening capabilities.

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

The world’s most powerful supercomputer has raised the bar for calculating the number of atoms in a molecular dynamics simulation 1,000 times greater in size and speed than any previous simulation of ...

SandboxAQ has announced the acquisition of Good Chemistry, a prominent computational chemistry firm that uses quantum computing, artificial intelligence (AI), and other cutting-edge technologies to ...

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 ...

Predictive analytics allows data professionals to identify trends, forecast outcomes and test assumptions using data. When these capabilities are applied to simulation modeling, they make models more ...