Researchers from Pacific Northwest National Laboratory created and embedded a physics-informed deep neural network that can learn as it processes data.

IDREAM research shows that keeping only the most important two- and three-body terms in reactive force fields can decrease computational cost by one order of magnitude, while preserving satisfactory accuracy.

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

Research from PNNL and the University of Washington demonstrates the extension of the MBE for periodic systems and its use to decompose the lattice energies of different ice polymorphs.

Methods review suggests ways to use artificial intelligence and machine learning to handle missing data when integrating two or more omics approaches.

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

A combined experimental and computational approach showed that the hydration shell of hydroxide has a four-coordinate binding.

A combined experimental and modeling study shows that electronic interactions direct how a metal-organic framework grows.

Gosline works to develop computational algorithms that are uniquely targeted for rare disease work by doing foundational research in model system development. This work can be expanded to all model systems in human disease.

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.

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

Findings show method to better prepare human lung tissue for study; it represents the latest mass spectrometry-based omics advances.

Silicone wristbands could be more convenient option for collecting exposure data.

The size of the alkali metal within the material influences the crystallization pathway.

Providing a perspective on the importance of integrating experimental work with theory and simulations when designing new carbon capture solvents.

PNNL scientists have developed a new mass spectrometry method for in-depth analysis of proteins in individual cells.

Data from increasingly complex mass spectrometry instruments met with adaptable data analysis solution.

IDREAM researchers use fast force mapping to provide insights into the boehmite interfacial solution structure.

Researchers characterize protein signatures that indicate Acute Kidney Injury in COVID-19 patients.

Simulations reveal advantages of using new model vs. allometric scaling for risk assessment.