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 ...

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 ...

Open Molecules 2025, an unprecedented dataset of molecular simulations, has been released to the scientific community, paving the way for the development of machine learning tools that can accurately ...

Polymers are fundamental to our daily lives, serving as the core components for a wide array of goods, including clothing, packaging, transportation infrastructure, construction materials, and ...

Researchers at Argonne National Laboratory have developed an open-source artificial intelligence framework that allows scientists to design and run computational chemistry workflows using ...