January 17, 2025
Article

Democratizing Computational Chemistry with the Cloud

The TEC4 project aims to make advanced chemical computations accessible to all

Headshot of Karl Mueller in front of a simulated cloud environment

Pacific Northwest National Laboratory Program Development Office Director Karl Mueller explains how the TEC4 project seeks to make advanced chemical computations accessible to all in a webinar hosted by Chemical & Engineering News

(Composite image by Melanie Hess-Robinson | Pacific Northwest National Laboratory)

From revolutionizing the drug discovery process to accelerating the design of new materials, computational chemistry has enabled many scientific breakthroughs. Some calculations require the use of powerful supercomputers, such as those run by the Department of Energy. However, not everyone has access to these cutting-edge machines. Through the Transferring Exascale Computational Chemistry to Cloud Computing Environment and Emerging Hardware Technologies (TEC4) project, researchers at Pacific Northwest National Laboratory (PNNL) aim to democratize access to computational chemistry tools through cloud computing. 

In a recent webinar hosted by Chemical & Engineering News, Karl Mueller from PNNL and TEC4 collaborator Nathan Baker from Microsoft explained how computational chemistry as a service can accelerate scientific discovery.

“We have a long history of developing computational chemistry codes, such as NWChem at PNNL,” said Mueller. “With TEC4, we aim to transfer these and other computational chemistry codes to the cloud with the goal of accelerating basic research to address complex challenges in chemical sciences.”

The researchers are doing this by harnessing the power of artificial intelligence to optimize the use of electronic structure codes for Microsoft’s Azure Quantum Elements platform. Working closely with collaborators from Micron and the Advanced Memory to Support Artificial Intelligence for Science (AMAIS) project, the team is exploring how to achieve a speedup in computational performance using a new memory model.

In October 2024, the researchers demonstrated how cloud computing can complement the Department of Energy’s supercomputers by providing an agile service for computational chemistry. 

TEC4 is one of many PNNL projects seeking to improve the field of computational chemistry. PNNL’s Computational and Theoretical Chemistry Institute was established to bring together domain scientists, data scientists, and computer scientists to develop scalable computational chemistry software and methods. 

The TEC4 team includes PNNL and Microsoft as the project leads, as well as researchers from Lawrence Berkeley National Laboratory, Central Michigan University, Louisiana State University, the University of Texas at El Paso, and Micron. Those interested in collaborating with TEC4 should reach out to the TEC4 team or the Computational and Theoretical Chemistry Institute leadership team