PNNL researchers present challenges and opportunities for fusing graph neural networks with deep reinforcement learning.

Computational chemistry libraries from NWChem, NWChemEX, SPEC, and more are now available on Azure Quantum Elements.

PNNL researchers outline open problems in different scientific areas in the Journal of Combinatorics.

PNNL and The University of Texas at El Paso expand their premier partnership to include the Cyber Halo Innovation Research Program.

A combined experimental and theoretical study identified multiple interactions that affect the performance of redox-active metal oxides for potential electrochemical separation and quantum computing applications.

Under Secretary for Science and Innovation at the Department of Energy Geri Richmond visited PNNL.

Advances in understanding the nature of the chemical bond are featured in this special issue of The Journal of Chemical Physics.

Deep learning helps make predictions on the effects of the El Niño-Southern Oscillation on river flows more accurate.

Machine learning models help identify important environmental properties that influence how often extreme rain events occur with critical intensity and duration.

PNNL researchers combined deep operator networks with spectral methods to efficiently and accurately solve complex equations.

Data-driven autonomous technology to rapidly design and deliver antiviral interventions targeting SARS-CoV-2 to reduce drug discovery timeline and advance bio preparedness capabilities.

The work by the team at PNNL takes a critical step in leveraging ML to accelerate advanced manufacturing R&D, specifically for manufacturing techniques without access to efficient, first-principles simulations.

A new approach broadens the reach of quantum computers to previously challenging systems.

Researchers developed a machine learning model that can analyze chemical reactions as they happen in an electron microscope.

As leaders in AI and machine learning, PNNL experts are sharing their latest findings at the 36th annual Neural Information Processing Systems (NeurIPS) Conference, Nov. 28–Dec. 9, 2022.

HiSVSIM enables large-scale quantum simulations through graph partitioning.

New research shows that compressing quantum circuits decreases noise and increases the accuracy of quantum calculations.

PNNL researchers teamed up with SambaNova to enhance artificial intelligence for scientific computing.

New research from PNNL results in faster and more accurate variational quantum algorithm training.

PNNL researchers developed a hybrid quantum-classical approach for coupled-cluster Green’s function theory that maintains accuracy while cutting computational costs.