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.

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 review article led by researcher Jade Holliman explores the different classes of metamaterials, from the underlying fundamental science to potential applications.

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.

Updated flexible software generates and optimizes monitoring programs for detecting potential leaks from geological carbon storage with an enhanced user experience.

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

PNNL researchers design an artificial intelligence-guided electron microscope in a Laboratory Directed Research and Development study.

A multi-institutional team has developed a deep learning framework to identify novel molecules as drug candidates.

A code comparison study demonstrates a leap in the accuracy and reliability of modeling gas hydrate for the discovery and production of natural gas.

Researchers developed a new tool that combines artificial intelligence and microscopy data to rapidly test new materials for fusion reactor use.