Season 4, Episode 4 -- Anubhav Jain: Hacking Materials

Artificial intelligence is reshaping research to discover new materials for a range of important applications. In this episode, meet Anubhav Jain of Lawrence Berkeley National Laboratory, a researcher who has been at the forefront of this transition. He uses machine learning and other computational tools as a materials scientist to discover compounds that could store and convert energy and solve other societal problems.

Anubhav’s current research path started in graduate school at MIT, where he was supported by a Department of Energy Computational Science Graduate Fellowship. We discuss how computational tools including AI have moved from a novel idea to a central piece of materials discovery, how he applies machine learning tools to other tasks such as mining data from scientific papers, and the rewards that came from writing his blog called Hacking Materials.

This episode concludes our season 4 series on creativity in computing.

Sometimes extraordinary circumstances like the pandemic offer researchers unexpected opportunities to serve others. Danilo Pérez, now a Ph.D. student in computational neuroscience at New York University, found himself in this situation in Puerto Rico in 2020. He contributed his mathematical modeling expertise as part of a team that built and maintained Puerto Rico’s public health data during that intense period. Later he contributed to AI-based modeling of coronavirus variants that won major honors in the computing community: the 2022 Gordon Bell Special Prize for HPC-Based COVID-19 Research.

These days Danilo is developing computational tools to understand value-based decision making at NYU, a process that can be applied in economics, medicine and public policy. We discuss how compelling science problems have propelled his training, how music and family support him, and his focus on citizen-facing science, especially in Puerto Rico.

You’ll meet:

Danilo Pérez, a Ph.D. student in computational neuroscientist jointly advised by Christine Constantinople and Cristina Savin in NYU’s Center for Neural Science. He is a current recipient of a Department of Energy Computational Science Graduate Fellowship (DOE CSGF). This conversation was recorded in July 2023 at the Annual Program Review of the DOE CSGF in Washington, D.C. Read more about Danilo and his work in DEIXIS.

Traditional science career advice often urges people to specialize and become the best at one activity. But that perspective can undervalue interdisciplinary researchers and other polymaths who can see connections between and beyond science and engineering fields. This episode’s guest, Casey Berger, describes how she has navigated this second approach, embracing her many interests, such as science, computing, teaching and storytelling, to make her mark as a physicist and data scientist and as a fiction author.

In the second episode of our podcast series on creativity in computing, Casey talks about her path to physics and computing via Hollywood. She describes the challenges and opportunities of interdisciplinary work, how she pursues her many interests and her advice for building a sustainable, joyful life and career.

You’ll meet:

Casey Berger is an assistant professor of physics and data science at Smith College in Northampton, Massachusetts. She completed her Ph.D. at the University of North Carolina at Chapel Hill in 2020 and was supported by a Department of Energy Computational Science Graduate Fellowship (DOE CSGF).  She earned bachelor’s degrees in physics from Ohio State University and in philosophy and film production from Boston University.

Casey is also a science fiction author. Her latest novel Sister from the Multiverse, part of the Choose Your Own Adventure series, was published in October 2023. This conversation was recorded in July 2023 at the Annual Program Review of the DOE CSGF in Washington, D.C.

Season 4 of Science in Parallel centers around creativity and computing, starting with an interview about climate modeling.

At this nexus of physics, earth science, mathematics and computing, researchers are also racing against the clock to accurately predict how global climate is shifting before the changes happen. Pulling all the scientific pieces together and communicating those results so that others can use them are significant creative challenges—ones that both Tapio Schneider and Emily de Jong of California Institute of Technology have embraced.

In our conversation, Tapio and Emily describe how both the science and societal impact of climate modeling motivate them, how outdoor activities and music shape their perspectives, and how they view creativity both inside and outside the lab. Later in the episode, Tapio shares his experience as a science advisor to the ClimateMusic Project—an artists’ collaboration that’s producing music and video pieces that explore climate change and solutions to the climate crisis.

You’ll meet:

Tapio Schneider is a professor of environmental science and engineering at Caltech. He’s a member of the Climate Modeling Alliance (CLiMA) a team of scientists, engineers and applied mathematicians from Caltech, MIT and NASA’s Jet Propulsion Laboratory working on a new earth system model that uses computatational and data-science tools to harness Earth observations and make more accurate climate predictions. He spoke about that research at the 2023 Annual Program Review of the Department of Energy Computational Science Graduate Fellowship (DOE CSGF) program in July.

Emily de Jong is a Ph.D. student in mechanical engineering at Caltech working in Tapio’s research group. She is a DOE CSGF recipient, who completed her undergraduate degree at Princeton University in 2019.

The exascale era in computing has arrived, and that brings up the question of what’s next. We’ll discuss some emerging processor technologies-- molecular storage and computing, quantum computing and neuromorphic chips—with an expert from each of those fields. Learn more about these technologies’ strengths and challenges and how they might be incorporated into tomorrow’s systems. 

You’ll meet:

Luis Ceze, professor of computer science at the University of Washington and CEO of the AI startup OctoML.

Bert de Jong, senior scientist and department head for computational sciences at Lawrence Berkeley National Laboratory and deputy director of the Quantum Systems Accelerator. 

Catherine (Katie) Schuman, is a neuromorphic computing researcher and an assistant professor of computer science at the University of Tennessee, Knoxville.

Although he’s always loved space, Gabriel Casabona pursued other fields, including medicine and religion, before landing in astrophysics. We discussed how his passion for physics motivated him to deepen his knowledge of math and computing, how gravity’s mysteries define his work and other big challenges he hopes to work on during his career.

You’ll meet:

Gabriel Casabona is a Ph.D. student in computational and theoretical astrophysics at Northwestern University. His work is supported by a Department of Energy Computational Science graduate fellowship. This conversation was recorded in person in November 2022 at the SC22 meeting in Dallas, Texas.

In early December 2022, Lawrence Livermore National Laboratory announced that the National Ignition Facility (NIF) had achieved fusion ignition—a reaction of merging hydrogen isotopes that produced more energy than the lasers put in. High-performance computing is an important part of designing, analyzing and refining these experiments, and this episode examines the connection between computing and fusion energy.

You’ll meet:

Tammy Ma, a plasma physicist at Livermore, talks about how supercomputing supported fusion ignition. Tammy also leads the lab’s Inertial Fusion Energy Initiative.

Tammy’s scientific expertise is doing experiments rather than simulations, but in her current role she considers all parts of the fusion puzzle. She’s at the forefront of one of science and society’s grand challenges: Can we produce clean, sustainable fusion energy on the scale needed to power our planet? Tammy talks about computing’s role in understanding and optimizing fusion reactions and how computing’s crossroads could shape fusion’s future.

Even after enjoying her first computer science course, Margaret Lawson wasn’t convinced she’d have a place in the field. But today she works on cloud storage for Google after completing her Ph.D. at the University of Illinois, Urbana-Champaign, where she was supported by a Department of Energy Computational Science Graduate Fellowship (DOE CSGF).

This conversation was recorded at the Supercomputing meeting (SC22) in Dallas in November 2022, where Margaret co-led a  Birds of a Feather (BoF) session on Ethics in High Performance Computing. We talked about that session, her pursuit of challenging computer science problems and progress for women in computing.

You’ll meet:

Margaret Lawson is a software engineer based in Google’s Kirkland, Washington, office. There she primarily works on cloud storage platforms.

Making sense of computational science takes a multidisciplinary team, including science visualization experts who translate data into images that both parse information so that it’s comprehensible and render it into beautiful images and skillful animations. Joe Insley of Argonne Leadership Computing Facility and Northern Illinois University has been doing this work for more than 20 years, leveraging deep training in both digital art and computer science to build showstopping visualizations.

We talked about his training, how he approaches this work and how in situ visualization—techniques that allow computational researchers to sift through data as it’s processed—is changing with ever larger supercomputers.

Science in Parallel’s season two concludes with a conversation about answering important questions in biology and medicine with leadership class supercomputers, including urgent issues that came up during the COVID-19 pandemic. You’ll hear from Anda Trifan of the University of Illinois, Urbana-Champaign and Amanda Randles of Duke University.

Starting as a chemist, Anda is completing a Ph.D. in biophysics and quantitative biology at the University of Illinois Urbana-Champaign where she has studied molecular strategies that make certain cells turn cancerous. In early 2020, she joined an Argonne National Laboratory team that pivoted to working on the pandemic, and she modeled how SARS-CoV-2 infects cells, how it replicates and how it spreads through aerosols.

Amanda is an assistant professor of biomedical engineering at Duke University with roots in physics and computer science. Much of her work now focuses on large-scale simulations of how blood flows through a person’s unique network of vessels. During the pandemic, her team applied their expertise to calculations that could help physicians figure out how to split ventilators between patients who weren’t exact matches, a critical problem in early 2020 when these devices were in short supply.

Both Anda and Amanda completed Department of Energy Computational Science Graduate Fellowships. Between them, they have worked on a total of five projects that have been finalists for either the ACM Gordon Bell Prize or the Special Prize for COVID-19 research. Adding to the excitement of their pandemic work: They both navigated the at-home adventure of raising very young children during lockdown. They talk about what drives them, the challenge of working at the cutting edge of HPC and biology and medicine, and their advice for other researchers, particularly other women in science.