Topic: Computational Science

The Data Science Institute's career panel series continued on June 28 with a discussion of LLNL’s COVID-19 research and development. Four data scientists talked about their work in drug screening, protein–drug compounds, antibody–antigen sequence analysis, and risk factor identification.

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 students.

The Accelerating Therapeutic Opportunities in Medicine (ATOM) consortium is showing “significant” progress in demonstrating that HPC and machine learning tools can speed up the drug discovery process, ATOM co-lead Jim Brase said at a recent webinar.

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.

As group leader and application developer in the Global Security Computing Applications Division, Jarom Nelson develops intrusion detection and access control software.

One of the most widely used tactical simulations in the world, JCATS is installed in hundreds of U.S. military and civilian organizations, in NATO, and in more than 30 countries.

A new multiscale model incorporates both microstructural and atomistic simulations to understand barriers to ion transport in solid-state battery materials.

From molecular screening, a software platform, and an online data to the computing systems that power these projects.

LLNL’s cyber programs work across a broad sponsor space to develop technologies addressing sophisticated cyber threats directed at national security and civilian critical infrastructure.

Upgraded with the C++ programming language, VBL provides high-fidelity models and high-resolution calculations of laser performance predictions.

The MAPP incorporates multiple software packages into one integrated code so that multiphysics simulation codes can perform at scale on present and future supercomputers.

This project advances research in physics-informed ML, invests in validated and explainable ML, creates an advanced data environment, builds ML expertise across the complex, and more.

LLNL researchers and collaborators have developed a highly detailed, ML–backed multiscale model revealing the importance of lipids to RAS, a family of proteins whose mutations are linked to many cancers.

Highlights include power grid challenges, performance analysis, complex boundary conditions, and a novel multiscale modeling approach.

The MFEM software library provides high-order mathematical algorithms for large-scale scientific simulations. An October workshop brought together MFEM’s global user and developer community for the first time.

Supported by the Advanced Simulation and Computing program, Axom focuses on developing software infrastructure components that can be shared by HPC apps running on diverse platforms.

Highlights include scalable deep learning, high-order finite elements, data race detection, and reduced order models.

Our researchers will be well represented at the virtual SIAM Conference on Computational Science and Engineering (CSE21) on March 1–5. SIAM is the Society for Industrial and Applied Mathematics with an international community of more than 14,500 individual members.

StarSapphire is a collection of scientific data mining projects focusing on the analysis of data from scientific simulations, observations, and experiments.

Proxy apps serve as specific targets for testing and simulation without the time, effort, and expertise that porting or changing most production codes would require.

The SAMRAI library is the code base in CASC for exploring application, numerical, parallel computing, and software issues associated with structured adaptive mesh refinement.

Highlights include response to the COVID-19 pandemic, high-order matrix-free algorithms, and managing memory spaces.

Alyson Fox is a math geek. She has three degrees in the subject—including a Ph.D. in Applied Mathematics from the University of Colorado at Boulder—and her passion for solving complex challenges drives her work at LLNL’s Center for Applied Scientific Computing (CASC).

Jorge Castro Morales likes having different responsibilities at work. He says, “I’m honored to be working with a diverse team of multidisciplinary experts to resolve very complex problems on a daily basis.”

Computational Scientist Ramesh Pankajakshan came to LLNL in 2016 directly from the University of Tennessee at Chattanooga. But unlike most recent hires from universities, he switched from research professor to professional researcher.