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.

Jeff Burghardt is the chair of the technical program for the 59th US Rock Mechanics/Geomechanics Symposium of the American Rock Mechanics Association.

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.

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

RemPlex and IAEA convene international leaders to tackle recruitment and retention in complex environmental cleanup efforts.

CACTUS provides AI-powered cheminformatics for autonomous science.

Led by interns from multiple DOE programs, a newly expanded dataset allows researchers to use easy-to-obtain measurements to determine the elemental composition of a promising carbon storage mineral.

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.

A new database allows researchers to connect lattice parameters and composition in olivine.

New methodology can evaluate the potential for carbon storage and critical mineral recovery in undercharacterized geological settings.

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.