| May 2022 | Science Highlights, Announcements & Upcoming Events | | | XSEDE helps the nation's most creative minds discover breakthroughs and solutions for some of the world's greatest scientific challenges. Through free, customized access to the National Science Foundation's advanced digital resources, consulting, training, and mentorship opportunities, XSEDE enables you to Discover More. Get started here. | | | XSEDE Allocations Provide Researchers with Insight Into an Elusive Tiny Molecule | | | Simulations reveal findings that can apply to climate science, human health, and more | | | A new study with implications for atmospheric chemistry has answered some long-enduring questions about the chemical reactivity of an air pollutant molecule with aerosol particles, revealing the vital role played by the interface between water and gas. The results carry impacts for environmental and climate science, as well as human health. Research from the University of California provides a quantitative picture of the reactive uptake of dinitrogen pentoxide (N2O5) to aqueous aerosol. Their findings, which were enabled through ample computational time on SDSC's Expanse and TACC's Stampede2 via an XSEDE research allocation, have been published in Nature Communications. | | | Artistic rendering of N2O5 molecules colliding with water droplets in the atmosphere. Credit: Vinícius Cruzeiro. | | | XSEDE Helps Develop New Physics Gateway | | | Access to computational resources and ECSS support enables community gateway project | | | Sometimes collaboration makes all the difference when it comes to successful research. After finding themselves reinventing the wheel when it came to developing software tools, a number of atomic, molecular, and optical science (AMOS) research groups around the world banded together to create the Atomic, Molecular, and Optical Science (AMOS) Gateway project. PI Dr. Barry Schneider of NIST sought XSEDE as a "natural avenue" for developing the gateway. Through XSEDE allocations, including computational resources and ECSS support to create and deploy the gateway, the AMOS gateway now makes 11 (and counting) codes available for use by the larger AMOS community. | | | Electron vortex after ionization of He. Credit: Clarke et al., Queens University Belfast. | | | AI Predicts Synthesizability of Crystals via Abstract Images | | | Images derived from crystal structures give neural network running on XSEDE-allocated system clues needed to predict ability to create a given crystal in the real world | | | To create new electronic and other tools, materials scientists need new types of crystals with specific electrical and physical properties. But while they have been able to predict whether a given new material has the properties needed, they've been limited in their ability to predict whether it's possible to create it in the real world. A team led from the University of Illinois Chicago has taken a completely new artificial intelligence (AI) tack, coding crystal structures as abstract 3D images that powerful neural network AI programs, honed for image recognition, can "understand" in a way far beyond human experts' abilities. Their AI, run on the XSEDE-allocated Bridges-2 at the Pittsburgh Supercomputing Center (PSC), showed high accuracy in predicting synthesizability in a group of test materials. | | | Framework of the synthesizability-likelihood-prediction AI. a) The researchers obtained hypothetical crystal structures never synthesized using CSPD algorithms alongside those that are synthesized or naturally formed from the Crystallographic Open Database (COD). b) They converted the crystal structures (top) and properties data into digitized, abstract 3D images (bottom). c) The AI analyzed the 3D images without human supervision, first learning and then successfully predicting crystal synthesizability. Credit: Davariashtiyani, A., Kadkhodaie, Z. & Kadkhodaei, S. | | | NSF Announces ACCESS Awardees | | | Follow-on to XSEDE program to be instituted September 1 | | | The National Science Foundation has awarded $52 million over five years to five lead institutions and their sub-awardees to facilitate its Advanced Cyberinfrastructure Coordination Ecosystem Services and Support, or ACCESS program. The award period is from May 1, 2022, through April 30, 2027; however, XSEDE will still be active through this August. | | | | "XSEDE is very pleased to see these awards being made by NSF. The timing will allow for an orderly transition from XSEDE to ACCESS that minimizes disruption to the research community. XSEDE looks forward to collaborating with the ACCESS awardees to transition capabilities as appropriate," said John Towns, XSEDE PI and project director. | | | 21 Scientific Codes Selected for New High-Performance Software Improvement Program | | | The Texas Advanced Computing Center (TACC) announced the set of 21 codes and ‘grand challenge'-class science problems that will receive funding through the "Characteristic Science Applications" program funded by NSF. The applications, identified by the community of large-scale scientific computing users, reflect the broad range of science domains and computational approaches — from language, to method, to workflow — that researchers will run on future supercomputers. | | | | Showcase Your Visual Work at "PEARC Interact!" | | | Contribute your work to the new PEARC Visualization Showcase – PEARC Interact! The goal of Interact! is to build upon the successful history of visualization showcases by expanding the range of presentation formats, viewer interactions, and content creators. Beyond the videos and images of past years, PEARC Interact! is seeking a wider variety of interactive, visual formats. Learn more at the link below. Submissions due May 13, 2022. | | | | New! SIGHPC Educational Award for Outstanding Contribution to Computational Science Education | | | Apply by July 1, 2022, for the ACM SIGHPC Education Chapter's new education award recognizing outstanding contributions to computational, data-enabled science, and HPC education and training in all disciplines. We are seeking nominations for candidates who have led projects or programs that have made significant contributions to computational science education, defined broadly to include all disciplines and all education levels. The award will be presented at SC22. The recipient will receive a $2000 cash award, and travel support to attend the SC conference. | | | | Save the Date for Gateways 2022 | | | Gateways 2022 will take place from October 18-20, 2022 in San Diego. Tutorial sessions will be October 4-13 online. Important Deadlines - Tutorials, papers, demos, and panels due June 6, 2022
- Poster Abstracts and Open Forum due August 8, 2022
- Registration closes October 4, 2022
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