Data Science in the News

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LLNL and BridgeBio announce trials for supercomputing-discovered cancer drug

June 6, 2024 - 
In a substantial milestone for supercomputing-aided drug design, LLNL and BridgeBio Oncology Therapeutics (BridgeBio) today announced clinical trials have begun for a first-in-class medication that targets specific genetic mutations implicated in many types of cancer. The development of the new drug—BBO-8520—is the result of collaboration among LLNL, BridgeBio and the National Cancer...

The Laboratory’s habit of innovation

June 4, 2024 - 
LLNL’s HPC and data science capabilities play a significant role in international science research and innovation, and Lab researchers have won 10 R&D 100 Awards in the Software–Services category in the past decade. The latest issue of Science & Technology Review features several award-winning projects, including ZFP and CANDLE: (1) ZFP introduces a new method of compressing large data sets...

Manufacturing optimized designs for high explosives

May 13, 2024 - 
When materials are subjected to extreme environments, they face the risk of mixing together. This mixing may result in hydrodynamic instabilities, yielding undesirable side effects. Such instabilities present a grand challenge across multiple disciplines, especially in astrophysics, combustion, and shaped charges—a device used to focus the energy of a detonating explosive, thereby creating a...

Accelerating material characterization: Machine learning meets X-ray absorption spectroscopy

May 10, 2024 - 
LLNL scientists have developed a new approach that can rapidly predict the structure and chemical composition of heterogeneous materials. In a new study in ACS Chemistry of Materials, Wonseok Jeong and Tuan Anh Pham developed a new approach that combines machine learning with X-ray absorption spectroscopy (XANES) to elucidate the chemical speciation of amorphous carbon nitrides. The research...

GUIDE team develops approach to redesign antibodies against viral pandemics

May 8, 2024 - 
In a groundbreaking development for addressing future viral pandemics, a multi-institutional team involving LLNL researchers has successfully combined an AI-backed platform with supercomputing to redesign and restore the effectiveness of antibodies whose ability to fight viruses has been compromised by viral evolution. The team’s research is published in the journal Nature and showcases a...

Will it bend? Reinforcement learning optimizes metamaterials

Dec. 13, 2023 - 
Lawrence Livermore staff scientist Xiaoxing Xia collaborated with the Technical University of Denmark to integrate machine learning (ML) and 3D printing techniques. The effort naturally follows Xia’s PhD work in materials science at the California Institute of Technology, where he investigated electrochemically reconfigurable structures. In a paper published in the Journal of Materials...

LLNL, University of California partner for AI-driven additive manufacturing research

Sept. 27, 2023 - 
Grace Gu, a faculty member in mechanical engineering at UC Berkeley, has been selected as the inaugural recipient of the LLNL Early Career UC Faculty Initiative. The initiative is a joint endeavor between LLNL’s Strategic Deterrence Principal Directorate and UC national laboratories at the University of California Office of the President, seeking to foster long-term academic partnerships and...

Making machine learning safer for biomedicine

Aug. 15, 2023 - 
It’s hard to understate the impact machine learning will have on biomedicine. The ability to train computers to spot patterns by analyzing large, complex datasets is driving discoveries in heart disease, cancer, neurodegenerative diseases and more. For instance, Argonne National Laboratory (ANL) has used machine learning to aid cancer research and accelerate COVID-19 antiviral discovery. One...

Explainable artificial intelligence can enhance scientific workflows

July 25, 2023 - 
As ML and AI tools become more widespread, a team of researchers in LLNL’s Computing and Physical and Life Sciences directorates are trying to provide a reasonable starting place for scientists who want to apply ML/AI, but don’t have the appropriate background. The team’s work grew out of a Laboratory Directed Research and Development project on feedstock materials optimization, which led to...

Machine learning reveals refreshing understanding of confined water

July 24, 2023 - 
LLNL scientists combined large-scale molecular dynamics simulations with machine learning interatomic potentials derived from first-principles calculations to examine the hydrogen bonding of water confined in carbon nanotubes (CNTs). They found that the narrower the diameter of the CNT, the more the water structure is affected in a highly complex and nonlinear fashion. The research appears on...

Fueling up hydrogen production

April 3, 2023 - 
Through machine learning, an LLNL scientist has a better grasp of understanding materials used to produce hydrogen fuel. The interaction of water with TiO2 (titanium oxide) surfaces is especially important in various scientific fields and applications, from photocatalysis for hydrogen production to photooxidation of organic pollutants to self-cleaning surfaces and biomedical devices. However...

Scientists develop model for more efficient simulations of protein interactions linked to cancer

March 28, 2023 - 
LLNL scientists have developed a theoretical model for more efficient molecular-level simulations of cell membranes and their lipid-protein interactions, part of a multi-institutional effort to better understand the behavior of cancer-causing membrane proteins. Developed under an ongoing collaboration by the Department of Energy and the National Cancer Institute (NCI) aimed at modeling cell...

From plasma to digital twins

March 13, 2023 - 
LLNL's Nondestructive Evaluation (NDE) group has an array of techniques at its disposal for inspecting objects’ interiors without disturbing them: computed tomography, optical laser interferometry, and ultrasound, for example, can be used alone or in combination to gauge whether a component’s physical and material properties fall within allowed tolerances. In one project, the team of NDE...

New HPC4EI project to create 'digital twin' models for aerospace manufacturing

Jan. 19, 2023 - 
A partnership involving LLNL aimed at developing “digital twins” for producing aerospace components is one of six new projects funded under the HPC for Energy Innovation (HPC4EI) initiative, the Department of Energy’s Office of Energy Efficiency and Renewable Energy announced. Sponsored by the HPC4Manufacturing (HPC4Mfg) Program, one of the pillars of HPC4EI, the collaboration between LLNL...

ML model instantly predicts polymer properties

Nov. 30, 2022 - 
Hundreds of millions of tons of polymer materials are produced globally for use in a vast and ever-growing application space with new material demands such as green chemistry polymers, consumer packaging, adhesives, automotive components, fabrics and solar cells. But discovering suitable polymer materials for use in these applications lies in accurately predicting the properties that a...

LLNL cancer research goes exascale

July 20, 2022 - 
An LLNL team will be among the first researchers to perform work on the world’s first exascale supercomputer—Oak Ridge National Laboratory’s Frontier—when they use the system to model cancer-causing protein mutations. Led by Harsh Bhatia, a computer scientist in the Center of Applied Computing at LLNL, the team was awarded limited access to Frontier under the DOE's Advanced Scientific...

UC Merced students work with LLNL mentors on potential new drugs to combat COVID-19

June 30, 2022 - 
Students from the University of California, Merced worked with mentors at LLNL to identify drug compounds that could be used to treat COVID-19 during a two-week Data Science Challenge (DSC) that concluded on June 6. For the first time in the DSC series since the COVID-19 pandemic began in 2020, Lab mentors visited the college campus to provide in-person guidance for five teams of UC Merced...

LLNL’s Brase discusses advances by ATOM in accelerating drug discovery pipeline

June 7, 2022 - 
The private-public Accelerating Therapeutic Opportunities in Medicine (ATOM) consortium is showing “significant” progress in demonstrating that HPC and M) tools can speed up the drug discovery process, said Jim Brase, ATOM co-lead and LLNL’s deputy associate director for data science. The consortium currently boasts more than a dozen member organizations, including national laboratories...

Kevin McLoughlin applies computational biology to complex problems

May 17, 2022 - 
Kevin McLoughlin has always been fascinated by the intersection of computing and biology. His LLNL career encompasses award-winning microbial detection technology, a COVID-19 antiviral drug design pipeline, and work with the ATOM consortium. The appeal for him in these projects lies at the intersection of computing and biology. “I love finding ways to visualize data that reveal relationships...

Accelerating the path to precision medicine

March 22, 2022 - 
LLNL joined the Transforming Research and Clinical Knowledge in Traumatic Brain Injury (TRACK-TBI) consortium in 2018. The national, multiyear, multidisciplinary effort, led by the University of California at San Francisco in collaboration with Lawrence Berkeley and Argonne national laboratories and other leading research organizations and universities, combines neuroimaging, blood-based...