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.

Researchers can now quantify uncertainty in trained AI models aimed at solving difficult chemistry, biology and materials science problems.

By combining computational modeling with experimental research, scientists identified a promising composition that reduces the need for a critical material in an alloy that can withstand extreme environments.

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.

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.

A new generation of microelectronics research begins at PNNL.

A multi-institutional team of researchers systematically compared extraction techniques for characterizing plant litter composition that relies on organic matter extraction.

His expertise in data science and commitment to open science will drive dataset dissemination and advance collaborative global research efforts.

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

Samrat Chatterjee will serve on the editorial board of Risk Analysis, the flagship journal of the Society for Risk Analysis.

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

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

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

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

Research identifies the mechanisms through which peptoids affect ions in solution and a mineral surface, increasing the rate of carbonate crystal growth.

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

The speed and agility of cloud computing opens doors to completing advanced computational chemistry workflows in days instead of months.