@ScienceMachines

Computational science, #HPC & the DOE national laboratories. Managed by @krellinst. Mastodon: https://xitter.cf/t.co/KU92PafUeW Banner: https://xitter.cf/t.co/fOHtUAduIg

 United States
Joined October 2010
  • Tweets5.6K
  • Following304
  • Followers425
Foundation models, the AI-type that includes LLMs, could help fight future infectious threats. @arvindr_ of @argonne and his team are building on COVID-19 success to better understand how viruses and bacteria evolve. ascr-discovery.org/2025/02/d… #HPC #INCITE
AT left blobs of color: green, blue and purple with an expanded circular map. Caption: Data from a genome-scale language model (GenSLM) that predicted the evolution of important SARS-CoV-2 variants. Researchers can use a GenSLM to track the evolution of COVID-19 and other infectious agents. Image courtesy of Arvind Ramanathan/Argonne National Laboratory.

ALT AT left blobs of color: green, blue and purple with an expanded circular map. Caption: Data from a genome-scale language model (GenSLM) that predicted the evolution of important SARS-CoV-2 variants. Researchers can use a GenSLM to track the evolution of COVID-19 and other infectious agents. Image courtesy of Arvind Ramanathan/Argonne National Laboratory.

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Superdiamond simulations on @OLCFGOV's Frontier are helping @USouthFlorida researchers study how this novel carbon structure assembles and informing @lasers_llnl experiments to study how carbon-rich planetary interiors form. ascr-discovery.org/2025/02/h… #HPC #INCITE @Livermore_Lab
Black background with blobs of green and blue rimmed with yellow A rendering of a million-atom molecular dynamics simulations of nucleation in hot dense carbon liquid. Image courtesy of Ivan Oleynick, University of South Florida.

ALT Black background with blobs of green and blue rimmed with yellow A rendering of a million-atom molecular dynamics simulations of nucleation in hot dense carbon liquid. Image courtesy of Ivan Oleynick, University of South Florida.

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Rahul Sahay of @Harvard is using #quantum behavior to understand matter's phases and develop strategies to create new ones in the laboratory. Read more about his @doecsgf-supported research: deixismagazine.org/2025/02/s… @argonne
Large circle with network of smaller circles colored white, gold and blue linked by lines. Caption: A schematic of a quantum circuit used to study quantum gravity. A one-dimensional magnet enters the circuit at the circle’s circumference and a model of gravity is produced at the black dots. The blue, white, and yellow circles represent the quantum gates making up the circuit. (Image: Rahul Sahay, Mikhail D. Lukin, Jordan Cotler, arXiv:2401.13595.)

ALT Large circle with network of smaller circles colored white, gold and blue linked by lines. Caption: A schematic of a quantum circuit used to study quantum gravity. A one-dimensional magnet enters the circuit at the circle’s circumference and a model of gravity is produced at the black dots. The blue, white, and yellow circles represent the quantum gates making up the circuit. (Image: Rahul Sahay, Mikhail D. Lukin, Jordan Cotler, arXiv:2401.13595.)

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Cosmic rays provide ways to study how galaxies evolved. Using #exascale computing and an #INCITE award researchers modeled large- and small-scale behavior and developed a new model that accounts for unexplained turbulence. ascr-discovery.org/2025/02/u… @OLCFGOV @argonne_lcf #HPC
Brightly-colored lines with sharp kinks. Colors include golds, magenta, blues and teal. A zoom-in panel demonstrating the small scale complexity in high-resolution simulations of a slice of 3D simulations of cosmic rays. Colors show the electric current’s magnitude. Image courtesy of Drummond Fielding/Cornell University.

ALT Brightly-colored lines with sharp kinks. Colors include golds, magenta, blues and teal. A zoom-in panel demonstrating the small scale complexity in high-resolution simulations of a slice of 3D simulations of cosmic rays. Colors show the electric current’s magnitude. Image courtesy of Drummond Fielding/Cornell University.

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Simulations to study new ways to catalyze hydrogen production could help with energy storage. @Harvard's Boris Kozinsky and his team are using machine learning to accelerate these complex calculations. ascr-discovery.org/2025/01/c… #HPC #INCITE @argonne_lcf @OLCFGOV
Field of gray and white spheres with two red ones; Caption/credit: An extreme-scale reactive molecular dynamics simulation. Image courtesy of Boris Kozinsky, Harvard University.

ALT Field of gray and white spheres with two red ones; Caption/credit: An extreme-scale reactive molecular dynamics simulation. Image courtesy of Boris Kozinsky, Harvard University.

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Alex Ballow of @montanastate uses category theory, a form of universal mathematical language, to probe patterns in physics that could advance #quantum computing, condensed matter physics and more. deixismagazine.org/2025/01/c… @doecsgf @ORNL
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The human brain's trillions of connections remain largely uncharted. But an @argonne-@Harvard team is using advanced electron microscopy and #ALCF's hardware and machine learning tools to map neurons' links to better understand how they interact ascr-discovery.org/2024/12/c… #HPC
Brightly colored oblong shapes connected by a complex, intertwined and densely packed network of fibers. Caption: A selected subset of neurons from electron-microscopic brain-tissue images reconstructed on Aurora. The picture was generated using a technique akin to AI imaging, called a convolutional neural network. Image courtesy of Argonne National Laboratory from original data provided by Lichtman Lab, Harvard University.

ALT Brightly colored oblong shapes connected by a complex, intertwined and densely packed network of fibers. Caption: A selected subset of neurons from electron-microscopic brain-tissue images reconstructed on Aurora. The picture was generated using a technique akin to AI imaging, called a convolutional neural network. Image courtesy of Argonne National Laboratory from original data provided by Lichtman Lab, Harvard University.

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During the pandemic, @MARGARETSCHEUNG @PNNLab pivoted to modeling molecular mechanisms of disease transmission. Using a digital twin, she's grappling with complex biological data and finding new strategies to disrupt infections. ascr-discovery.org/2024/10/p… #HPC @OLCFGOV @NERSC
Large neon-green objects on gray background. Caption: A colorized scanning electronic microscopic image of Prochlorococcus, a beneficial organism whose functions can be compromised by viral infection. Image courtesy of Chisholm Lab/MIT via Creative Commons.

ALT Large neon-green objects on gray background. Caption: A colorized scanning electronic microscopic image of Prochlorococcus, a beneficial organism whose functions can be compromised by viral infection. Image courtesy of Chisholm Lab/MIT via Creative Commons.

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During her @CUBoulder Ph.D., Rachel Robey used her computational skills to tame scale-based challenges in modeling wind-energy generation and climate modeling. Read more about her @doecsgf-supported #HPC research: deixismagazine.org/2024/10/s…
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Luis Rangel DaCosta of @UCBerkeley used machine learning to speed up the analysis of high-resolution molecular images. The work led to Construction Zone, a software package that is "like computer-aided design, but for atoms." deixismagazine.org/2024/09/e… #HPC @doecsgf
Example structures generated in Construction Zone, including (left) a multigrain core-shell oxide nanoparticle with strain-mediated grain alignment, (center) a heavily-faceted gold nanoparticle on a carbon substrate decorated with molecule ligands and (rights) a series of gold nano-islands on a bilayer of molybdenum disulfide, an inorganic molybdenum-sulfur compound. (Image: Luis Rangel DaCosta.)

ALT Example structures generated in Construction Zone, including (left) a multigrain core-shell oxide nanoparticle with strain-mediated grain alignment, (center) a heavily-faceted gold nanoparticle on a carbon substrate decorated with molecule ligands and (rights) a series of gold nano-islands on a bilayer of molybdenum disulfide, an inorganic molybdenum-sulfur compound. (Image: Luis Rangel DaCosta.)

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