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January 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.
Science Highlights
"Artificial Chemist" Directs Automated Lab to Create Better MRI Contrast Agents
Artificial-intelligence algorithm developed on XSEDE-allocated systems promises better MRI agents with unprecedented speed of discovery
Using XSEDE-allocated supercomputers, scientists at Carnegie Mellon University (CMU) have created an "artificial chemist," a computer program that mimics the expertise of human chemists. The artificial intelligence (AI) system is capable of directing an automated laboratory to synthesize new contrast agents for medical MRI imaging. The new contrast agents, thanks to the AI, have a ratio of signal-to-noise as much as 50% higher than previous state-of-the-art, human-designed materials. This performance boost offers the possibility of more detailed medical scans of the human body, improving diagnosis. The researchers plan to develop the software so that it's capable of more general chemical design for other applications in medicine, chemistry and materials science.
Thanks to the back-and-forth between the CMU AI's exploration of improved MRI contrast agents (left) and lab testing of the candidates by a robotic instrument (center), the work produced 397 candidates with improved performance compared with known contrast agents. Surprisingly, while as expected the best-performing of these candidates had a high number of fluorine-19 atoms in their structure, they showed better performance than known contrast agents with more of the element (right).
Total Solar Eclipse
XSEDE allocations on Expanse supercomputer provided sneak peek of extended solar corona
On Saturday, December 4, a total eclipse of the sun occurred at 07:33 (Universal Time) over Antarctica and parts of the South Pacific near the southern tip of Chile. The solar corona – visible to the naked eye only during a total eclipse – was viewable for just over one minute. Thanks to the handiwork of Predictive Science Inc. researchers, who ran simulations using XSEDE allocations on the Expanse supercomputer at the San Diego Supercomputer Center (SDSC) at UC San Diego, we had a preview of the spectacle before it even occurred.
Credit: Cooper Downs, Predictive Science, Inc.
Program Announcements
XSEDE's Computing for Change Featured on SC21TV
Amidst the hustle and bustle of this year's Supercomputing Conference in St. Louis (albeit a lighter version of the usual experience), XSEDE PI and Project Director John Towns had the opportunity to talk up a program central to the project's mission. Appearing on SC21TV, livestreamed from America's Center, Towns took time to talk about the importance of Advanced Computing for Social Change Institute, also known as Computing for Change. 
The program, which recruits primarily college sophomores and juniors nationwide, including those not seeking a computer science degree, is part of XSEDE's efforts to prepare and sustain a larger, more diverse pool of students to be future researchers and educators.
Community Announcements
PEARC22 Open for Submissions and Seeking Reviewers
The PEARC22 Technical Program Committee invites the XSEDE community to submit content to the PEARC22 technical program. The first submission deadline is for Tutorials and Workshops, which are due on January 21. For all PEARC 22 submission deadlines and to sign up as a volunteer reviewer, please see the PEARC 22 CFP.
Apply Today for Frontera Computational Science Fellowship
The TACC Frontera Computational Science Fellowship ‘22-‘23 application is open. This program provides a year-long opportunity for talented graduate students to compute on Frontera and collaborate with experts at TACC. The applications deadline is February 18. Apply today!
GlobusWorld 2022 — May 10-12, 2022
Registration for the conference is now open, and proposals are being accepted. If you are using Globus in an innovative solution and would like to share it with others, Globus would love to hear from you. Proposals are due by March 19.
Upcoming Dates and Deadlines