PNNL researchers have published their paper, “Introducing Molecular Hypernetworks for Discovery in Multidimensional Metabolomics Data,” in the Journal of Proteome Research.

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.

Formal mathematics both reveals what’s inside the black box of AI algorithms and pushes the boundary of what’s possible within math as a discipline.

Over the next four years, PNNL and University of Arizona will develop open-source computational tools to better identify and characterize the viruses associated with the human microbiome.

Armed with some of the world’s most advanced instrumentation, researchers at PNNL are working to analyze huge amounts of data and uncover hidden biological connections.

For PNNL’s Jonathan Evarts, Hope Lackey, and Erik Reinhart, this partnership with WSU opened doors and provided opportunities for their scientific careers to flourish.

A potential quantum advantage for fluid dynamics simulations from molecular to atmospheric scales with a new formula for success.

CACTUS provides AI-powered cheminformatics for autonomous science.

Federal environmental permitting process to be fast-tracked with AI-powered tools and cloud-supported data analysis.

Scientists are using artificial intelligence and powerful computing to sculpt new molecules in an effort to treat disease.

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

Calculating quantum chemistry quickly allows scientists to refine their understanding of complex chemical systems.

A team of researchers at PNNL is developing a new approach to explore the higher-dimensional shape of cyber systems to identify signatures of adversarial attacks.

Samrat (Sam) Chatterjee, a PNNL chief data scientist and team leader with the Data Sciences and Machine Intelligence group, was co-author of a CSET workshop report on agentic artificial intellilligence

PNNL computational and data scientist Mark Maupin was the team lead for a paper published in the journal Molecules.

Scientists plumbed the depths of nearly 3,000 soil samples from around the globe to compile the heftiest atlas of soil viruses ever created.

Researchers discussed this topic at the 2024 Analog Computing for Science Workshop co-led by Antonino Tumeo.

Staff at PNNL recently traveled to Cyprus to facilitate a multilateral workshop on chemical forensics investigations hosted by the U.S. Department of State, Office of Weapons of Mass Destruction Terrorism.

Staff at PNNL recently visited the University of Texas at San Antonio to deliver lectures on international law, arms control, and nuclear nonproliferation during Nuclear Policy Week.

The Department of Energy’s Vehicle Technologies Office recognized Livewire’s outstanding teamwork and technical expertise.