Neural networks techniques enable the efficient capture of electron correlation effects in reduced-dimensionality spaces.

The Center for Continuum Computing at PNNL aims to integrate cloud platforms, high-performance computing, and edge devices into a seamless ecosystem that accelerates scientific discovery.

Developing a new scheme to more efficiently solve quantum chemistry problems.

PNNL chemical engineer Mariefel Olarte shares passion for mentoring students and the next-generation workforce.

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.

The Testing Risks of AI for National Security Taskforce will address critical safety and security concerns related to artificial intelligence.

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.

Pacific Northwest National Laboratory scientists discussed their materials research at Accelerate’24.

PNNL researchers have developed a new, physics-informed machine learning model that accurately predicts how heat accumulates and dissipates during friction stir processing.

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

PNNL staff in the Artificial Intelligence and Data Analytics division were recognized by the TSA’s Innovation Task Force (ITF) for their contributions to cloud capabilities, development strategies, and smart management of cloud resources.

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

A team of researchers from Pacific Northwest National Laboratory and the Environmental Molecular Sciences Laboratory developed a new and flexible software tool called “Advanced Spectra PCA Toolbox.”

The Lab’s newly formed Center for AI, in partnership with NVIDIA, recently hosted a joint “LLM Day.” During the day, NVIDIA AI experts engaged with PNNL scientists on opportunities to make generative AI a powerful tool for science.

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.