PNNL Program Development Office Director Karl Mueller explains how the TEC4 project seeks to make advanced chemical computations accessible to all.

Electronic structure codes in a cloud environment can enable efficient computational chemistry simulations.

CACTUS provides AI-powered cheminformatics for autonomous science.

PNNL’s Center for Cloud Computing is addressing challenges in data management and hybrid cloud solutions with industry and academic partnerships.

Pacific Northwest National Laboratory researchers developed a new theoretical method for studying highly correlated systems.

PNNL researchers work with industry partners to transform large language models.

University of Washington Professor David Baker won the 2024 Nobel Prize in Chemistry for computational protein design.

ChemReasoner combines decades of chemistry knowledge with large language models to propose strategies for effective new catalysts.

A new approach validates quantum algorithms for low-energy nuclear physics applications

A new study demonstrates a hybrid model that can simulate part of a system at the molecular scale and other parts at larger scales in a computationally efficient manner, providing greater simulation flexibility.

PNNL shared recent developments in artificial intelligence at the inaugural Special Competitive Studies Project AI for National Competitiveness Expo.

Research at PNNL and the University of Texas at El Paso are addressing computational challenges of thinking beyond the list and developing bioagent-agnostic signatures to assess threats.

PNNL computing experts Robert Rallo and Court Corley contribute their knowledge to a recent DOE report on applications of AI to energy, materials, and the power grid.

New research informs the development of foundational models for computational chemistry through hardware-software co-design.