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

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.

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.

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.”

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.

Scientists at PNNL harnessing advances in deep learning, deep reinforcement learning and generative AI to change how science is conducted and achieve original scientific results and breakthroughs.

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.