# Research Highlights

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## Julia as a unifying end-to-end workflow language on the Frontier exascale system

November 18, 2023

A multidisciplinary team of researchers from Oak Ridge National Laboratory (ORNL) pioneered the use of the LLVM-based high-productivity/high-performance Julia language unifying capabilities to write an end-to-end workflow on Frontier, the first US Depar

## Structural characterization of an intrinsically disordered protein complex using integrated small-angle neutron scattering and computing

September 15, 2023

Computational scientists and neutron structural biologists from Oak Ridge National Laboratory developed an integrated workflow using small-angle neutron scattering (SANS), atomistic molecular dynamics (MD) simulation, and an autoencoder-based deep learn

## Placing a Pulse on Population Health

September 1, 2023

Large amounts of longitudinal, multimodal electronic health data are being produced from a variety of sources daily. If leveraged properly, these comprehensive data sources can be used for innovative precision medicine and precision public health.

## The INTERSECT Federated Architecture for the Laboratory of the Future

April 26, 2023

A team of researchers from Oak Ridge National Laboratory (ORNL) released the initial draft of the Interconnected Science Ecosystem (INTERSECT) architecture specification. 

## Li-ion Battery Material Phase Prediction through Hierarchical Curriculum Learning

February 2, 2023

We developed a novel uncertainty-aware framework MatPhase to predict material phases of electrodes from low contrast SEM images.

## CCSD Researchers Create Two Open-source Datasets for Quantum Chemical Prediction of UV/Vis Absorption Spectra for Organic Molecules 

February 1, 2023

We released two open-source datasets named GDB-9-Ex and ORNL_AISD-Ex that provide calculations of electronic excitation energies and their associated oscillator strengths based on the time-dependent density-functional tight-binding (TD-DFTB) method.

## Effect of Constitutive Law on the Response of the Erythrocyte Membrane to Large Strains

February 1, 2023

Simulations of red blood cells are important for a variety of biomedical applications, ranging from studies of blood diseases to the transport of circulating tumor cells. 

## GrainNN: A Neighbor-aware Long Short-term Memory Network for Predicting Microstructure Evolution During Polycrystalline Grain Formation

February 1, 2023

A multidisciplinary team of researchers from Oak Ridge National Laboratory and the University of Texas at Austin developed a new machine-learning-based reduced-order model called GrainNN to predict the grain structure that forms as a metal solidifies.

## Monte Carlo Methods in Predicting Cell Survival in Digital Twin Radiotherapy Simulations

January 18, 2023

A group of ORNL researchers and collaborators have been working to develop a pipeline that simulates radiotherapy across different scales, e.g., the individual cellular scale, multicellular/tissue scale, organ scale, and whole-body scale. 

## Hybrid Quantum-Classical Neural Networks

January 18, 2023

A team of researchers from the Oak Ridge National Laboratory (ORNL) developed a novel architecture for a hybrid quantum-classical neural network. 

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