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Advanced Computing,
Mathematics, and Data

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Advancing the Science of Computing

The Advanced Computing, Mathematics, and Data (ACMD) Division focuses on basic and applied computing research encompassing data and computational engineering, data science, machine intelligence, high-performance computing, and applied mathematics to support R&D efforts spanning across all Pacific Northwest National Laboratory mission areas.

Our scientists and engineers design next-generation algorithms to analyze, model, and visualize complex systems; develop new artificial intelligence (AI) and machine learning (ML) methods and tools; apply co-design principles to optimize the performance and energy efficiency of future heterogeneous and reconfigurable computing systems; develop, deploy, and operate advanced software and data architectures; apply mathematical modeling and simulation to discover new chemicals and materials; and contribute to advance autonomic control for cyber-enabled infrastructures.

Featured Stories

Secretary's Honor Awards
MAY 16, 2025
Staff Accomplishment

Projects with PNNL Ties Earn Secretary’s Honor Awards

PNNL was recognized for its significant contributions to projects at the Secretary’s Honor Awards Ceremony in Washington, D.C.
( Read More )
Draguna Vrabie writing on a clear board
MAY 5, 2025
Director's Column

AI Driving Autonomous Research at PNNL for Discovery

PNNL's “co-scientist” serves as a one-stop AI shop for accelerating scientific discovery. By leveraging AI agents, researchers can explore scientific databases, conduct analyses and request step-by-step plans for testing their hypotheses.
( Read More )
Photo of Wendy Shaw wearing a bright pink button down and dark jacket
APRIL 28, 2025
News Release

PNNL’s Wendy Shaw Named Associate Lab Director, Physical and Computational Sciences

Chemist Wendy Shaw, a nationally recognized scientific leader, has been chosen to serve as the associate laboratory director for PNNL's Physical and Computational Sciences Directorate.
( Read More )
A finger points to a digital artificial intelligence network depiction.
APRIL 24, 2025
News Release

It’s Time to Get Comfortable with Uncertainty in AI Model Training

Researchers can now quantify uncertainty in trained AI models aimed at solving difficult chemistry, biology and materials science problems.
( Read More )
Screen grab of an animation showing the Picasso algorithm. On the left is a filtering mechanism sorting data into buckets; on the right is an illustrations of the connections between data points.
APRIL 23, 2025
News Release

Scientists Speed Up the Groundwork Essential for Quantum Computing

Researchers have created an algorithm that slashes the calculations necessary to prepare and customize data for quantum computing.
( Read More )
Wendy Shaw and Court Corley talking on stage
MARCH 18, 2025
Feature

Researchers Put Frontier AI Models Through Paces to See What Sticks at AI Jam

Nine national laboratories, including PNNL, bring together over 1,000 scientists for a day to use AI to accelerate scientific discovery.
( Read More )
Photograph shows power transmission towers and lines near a major metropolitan area.
MARCH 17, 2025
News Release

Web Search Formulas Offer a First Step for Protecting Critical Infrastructure

Scientists are exploring how web search engine technology might also keep the lights on, the water running and the trains moving.
( Read More )
Image of the earth, clouds, and molecules representing the quantum simulations across different scales
JANUARY 17, 2025
Feature

Flow Across Scales with a Quantum Computing Boost

A potential quantum advantage for fluid dynamics simulations from molecular to atmospheric scales with a new formula for success.
( Read More )
Headshot of Karl Mueller in front of a simulated cloud environment
JANUARY 17, 2025
Article

Democratizing Computational Chemistry with the Cloud

PNNL Program Development Office Director Karl Mueller explains how the TEC4 project seeks to make advanced chemical computations accessible to all.
( Read More )
A cloud image that also includes molecules and test tubes
JANUARY 14, 2025
Research Highlight

Porting Scalable Computational Chemistry to Cloud Computing

Electronic structure codes in a cloud environment can enable efficient computational chemistry simulations.
( Read More )
Image of a cactus robot holding molecules
JANUARY 10, 2025
Article

New AI Agent Connects Computer Reasoning with Chemistry

CACTUS provides AI-powered cheminformatics for autonomous science.
( Read More )
a glowing microelectronic computer chip
DECEMBER 23, 2024
News Release

Microelectronics Science Research Centers to Lead Charge on Next-Generation Designs and Prototypes

A new generation of microelectronics research begins at PNNL.
( Read More )
a skyline in silhouette with electrical lines and wind turbines overlaid with circuit imagery.
DECEMBER 3, 2024
News Release

Faster, More Informed Environmental Permitting with AI-Guided Support

Federal environmental permitting process to be fast-tracked with AI-powered tools and cloud-supported data analysis.
( Read More )
An illustration showing a molecule in the center, surrounded by numbers and other data streams.
NOVEMBER 25, 2024
Feature

Data Scientist Fixes His Sights on Speeding Up Drug Discovery

Scientists are using artificial intelligence and powerful computing to sculpt new molecules in an effort to treat disease.
( Read More )
Samrat (Sam) Chatterjee
NOVEMBER 15, 2024
Staff Accomplishment

Chatterjee Joins the Risk Analysis Editorial Board

Samrat Chatterjee will serve on the editorial board of Risk Analysis, the flagship journal of the Society for Risk Analysis.
( Read More )
Image of a computer screen with text
NOVEMBER 12, 2024
Article

Collaborations Are Key to Shaping the Future of AI

PNNL researchers work with industry partners to transform large language models.
( Read More )
Alder Dam with a data graphic overlay
NOVEMBER 11, 2024
News Release

Hydropower Digital Twins Solution Helps with Operator Challenges

A new digital twin platform can help hydropower dam operators by providing accurate and predictive models of physical turbines that improve facilities and enhance reliability.
( Read More )
math formulas overlaid on a molecular model
OCTOBER 28, 2024
Feature

Collaboration Speeds Complex Chemical Modeling

Calculating quantum chemistry quickly allows scientists to refine their understanding of complex chemical systems.
( Read More )
Samrat (Sam) Chatterjee
OCTOBER 22, 2024
Staff Accomplishment

Chatterjee Co-Authors Workshop Report on Agentic AI System Preparedness

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
( Read More )
A cloud image that also includes molecules and test tubes
OCTOBER 21, 2024
News Release

Cloud Computing Captures Chemistry Code

The speed and agility of cloud computing opens doors to completing advanced computational chemistry workflows in days instead of months.
( Read More )
Antonino Tumeo
OCTOBER 16, 2024
Staff Accomplishment

Exploring Energy Efficiency through Analog Computing

Researchers discussed this topic at the 2024 Analog Computing for Science Workshop co-led by Antonino Tumeo.
( Read More )
Superconducting qubit sits in a dilution refrigerator
OCTOBER 14, 2024
Feature

A Recipe for Quantum Scaling

ARQUIN computational pipeline provides a holistic framework for simulating a system with distributed quantum computing ingredients.
( Read More )
Headshot of Ján Drgoňa
OCTOBER 10, 2024
Staff Accomplishment

Drgoňa Featured at the Frontiers of Engineering Symposium

Ján Drgoňa invited as a speaker at the Grainger Foundation Frontiers of Engineering 2024 Symposium of the National Academy of Engineering.
( Read More )
Image of quantum machine learning models
SEPTEMBER 18, 2024
Article

A Unified Mathematical Theory for Barren Plateaus

In a recent publication in Nature Communications, a team of researchers presents a mathematical theory to address the challenge of barren plateaus in quantum machine learning.
( Read More )
Photo of Vijay Murugesan smiling
SEPTEMBER 13, 2024
Staff Accomplishment

From Simulation to Synthesis

Vijay Murugesan highlights how AI can accelerate materials discovery at the Volta Foundation’s Battery Forum.
( Read More )
Composite image of headshots of PNNL's three ECRP winners
SEPTEMBER 10, 2024
Feature

Three PNNL Researchers Receive DOE Early Career Research Awards

Three PNNL researchers will receive five continuous years of funding for projects through highly competitive DOE Early Career Research Program awards.
( Read More )
Eric Bylaska
SEPTEMBER 4, 2024
Staff Accomplishment

Bylaska Selected for Computational Materials Science Award

Bylaska and team will aim to make computational design of functional materials more targeted, impactful, and user friendly through this award.
( Read More )
Photo of Neeraj Kumar
AUGUST 26, 2024
Staff Accomplishment

Integrating Domain Science Data with Artificial Intelligence

Neeraj Kumar discusses how AI can transform scientific research at the Platform for Advanced Scientific Computing Conference and Trillion Parameter Consortium European Workshop.
( Read More )
Illustration of a computer chip with different catalysts around it
AUGUST 22, 2024
Article

Novel Computing Tool Learns the Language of Chemistry

ChemReasoner combines decades of chemistry knowledge with large language models to propose strategies for effective new catalysts.
( Read More )
A man looks at the computer monitor with a map in the background
AUGUST 19, 2024
Feature

An Electric Grid That Thinks Ahead

Researchers are planning for an electric grid that deploys machine learning to think ahead, plan for the worst, anticipate demand, and meet consumer needs safely and securely.
( Read More )
Headshot of Robert Rallo over a digital rendering of computer circuitry
JULY 26, 2024
Staff Accomplishment

PNNL Research Highlighted in AI Summit

Robert Rallo discussed PNNL’s artificial intelligence research at the Seattle AI Investor Summit and Showcase
( Read More )
Several women at an event. One women is smiling and waving at the camera.
JULY 18, 2024
News Release

Women in Engineering International Leadership Summit Focuses on Mentorship

At a one-day summit on PNNL’s Richland campus, scientists and engineers gather to hear from leaders and learn to lead others.
( Read More )
Image of a computer chip with an atom superimposed on top
JUNE 24, 2024
Article

Enabling Nuclear Physics Discoveries with Quantum Computing

A new approach validates quantum algorithms for low-energy nuclear physics applications
( Read More )
Aires
MAY 31, 2024
Article

PNNL Plays Host to Annual AI Workshop

PNNL played host in mid-May to the Artificial Intelligence for Robust Engineering & Science workshop, an annual event that explores advances in artificial intelligence
( Read More )
Photo of the AI expo booth
MAY 30, 2024
Article

PNNL Showcases AI Innovations at National Competitiveness Expo

PNNL shared recent developments in artificial intelligence at the inaugural Special Competitive Studies Project AI for National Competitiveness Expo.
( Read More )
Image composition of AI technology
MAY 22, 2024
Article

The Center for AI @ PNNL Helps Keep U.S. at Forefront of AI for Science, Energy, and Security

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.
( Read More )
Portrait collage of Andrew Engel, Tony Chiang, and Sutanay Choudhury
MAY 13, 2024
Staff Accomplishment

Neural Networks, Kernel Machine Models Spotlighted at International Conference

PNNL’s Andrew Engel, Tony Chiang, and Sutanay Choudhury at the 2024 ICLR in Vienna.
( Read More )
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Computing

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