December 20, 2023
Computational scientists generate molecular datasets at extreme scale
Newswise — A team of computational scientists at the Department of Energy’s Oak Ridge National Laboratory has generated and released datasets of unprecedented scale that provide the ultraviolet visible spectral properties of over 10 million organic molecules. Understanding how a molecule interacts with light is essential to uncovering its electronic and optical properties, which in turn have potential photoactive applications in products such as solar cells or medical imaging systems. Using high-performance computing resources at the Oak Ridge Leadership Computing Facility, the ORNL team ran quantum chemistry calculations to generate the vast datasets. For each of these organic molecules, the team ran atomistic material modeling calculations with various approximations to compute different excited-state properties of interest. The team’s findings were published in Nature Scientific Data . The ultimate intended use for the open-source datasets is to train a deep learning model to identify molecules with tailored optoelectronic and photoreactivity properties, an approach that is much faster and easier to conduct than current methods. “The use of DL models for molecular design is essential because the chemical space that must be explored for the search of these molecules is extremely large,” said lead author Massimiliano Lupo Pasini, a data scientist in ORNL’s Computational Sciences and Engineering Division. “Both experiments and existing first-principles calculations, which are based on the physical laws that determine how matter and energy interact at the subatomic level, are simply unaffordable for different reasons. Experiments are labor intensive, and first-principles calculations can easily slam supercomputing facilities. But DL models provide very promising tools to overcome these barriers,” Lupo Pasini said. The project got off the ground when Stephan Irle, leader of ORNL’s Computational Chemistry and Nanomaterials Sciences group, identified the ultraviolet-visible spectrums of molecules as a useful property to predict with DL models. Building a DL model sufficiently complex to identify desirable molecular properties requires training it with huge volumes of data that explore all different regions of chemical space. The more data collected, the more the DL model trained on it can achieve the necessary robustness and generalizability to function effectively. However, collecting such large volumes of scientific data for scalable DL may present data-flow issues, especially at facilities with multiple users like the OLCF, a DOE Office of Science user facility located at ORNL. “One challenge that occurs when generating large volumes of data is that the number of files to manage increases drastically. If not managed correctly, such a large volume of data can compromise the functioning of the parallel file system, which is an important component of state-of-the-art HPC facilities,” Lupo Pasini said. To address this challenge, Lupo Pasini collaborated with ORNL computer scientist Kshitij Mehta to develop a scalable workflow software that ensures that the files generated by the quantum mechanics code are properly handled without stressing the file system, such as the OLCF’s Orion , which is a shared resource that handles the input, output and storage of data on supercomputer systems. As a proof-of-concept test, the team generated the GDB-9-Ex dataset of 96,766 molecules composed of carbon, nitrogen, oxygen and fluorine, with at most nine nonhydrogen atoms. It showed that the designed workflow is effective and that the DL training accurately predicts the position and the intensity of the most relevant peaks of the ultraviolet-visible spectrum. From that initial success, the team ramped up its volume with the ORNL_AISD-Ex dataset, which contains 10,502,917 molecules composed of carbon, nitrogen, oxygen, fluorine and sulfur, with at most 71 nonhydrogen atoms. Pilsun Yoo, a postdoctoral research associate in Irle’s group, developed tools to analyze the resulting datasets. The ultraviolet-visible spectrum, which describes a molecule’s excitation modes, was computed for each of the more than 10 million molecules. This information reveals what light frequency is required to target a molecule and break apart some bonds of the chemical compound. Another property of interest computed for each molecule was the HOMO-LUMO gap — the energy gap between the highest occupied molecular orbital and the lowest unoccupied molecular orbital — which reliably measures the molecule’s stability. With this information, a DL model could efficiently sift through the data to identify promising molecules for different prospective uses. In fact, Lupo Pasini and his team at ORNL, including computational scientist in machine learning Pei Zhang and HPC data research scientist Jong Youl Choi, are developing just such a DL model: HydraGNN . “The HydraGNN architecture takes in the atomic structure, converts it into a graph, and then it tries to predict as an output what the first-principles code would produce. It’s a surrogate model for expensive first-principles calculations,” Lupo Pasini said. The results from HydraGNN’s training on the datasets, and its molecular discoveries, will be detailed in a forthcoming paper. This research is sponsored by the Artificial intelligence Initiative as part of the Laboratory Directed Research and Development program at ORNL. An award of computer time was provided by the OLCF Director’s Discretion program. UT-Battelle manages ORNL for DOE’s Office of Science, the single largest supporter of basic research in the physical sciences in the United States. DOE’s Office of Science is working to address some of the most pressing challenges of our time. For more information, visit energy.gov/science .
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Star Wars Director Says It's About Time A Woman Makes A Star Wars Movie
Jan 02, 2024
Oscar-winning documentary filmmaker Sharmeed Obaid-Chinoy is directing an upcoming Star Wars movie that brings back Daisy Ridley in the role of Rey. Obaid-Chinoy will become the first woman to direct a Star Wars film, dating back to the franchise's origins in the 1970s. Speaking about this, Obaid-Chinoy told CNN that she is "very thrilled" to make the movie and create something that is "very special.""We're in 2024 now, and I think it's about time we had a woman come forward to shape the story in a galaxy far, far away," she said.Obaid-Chinoy won Best Documentary, Short Subjects Academy Awards for Saving Face (2012) and A Girl in the River: The Price of Forgiveness (2015).In 2020, Lucasfilm boss Kathleen Kennedy told the BBC that a woman would eventually direct a Star Wars movie, saying that would "absolutely" happen, "without question." Victoria Mahoney was a second unit director on The Rise of Skywalker, but a woman has never claimed a top directing credit on a Star Wars movie.On the TV side of things, The Mandalorian has featured a number of female directors, including Deborah Chow and Bryce Dallas Howard. Chow went on to direct the Obi-Wan TV series, too.Another high-profile franchise that has never had a female director is James Bond. Producer Barbara Broccoli and Skyfall director Sam Mendes have both said they want to see a woman direct a future 007 film.As for Obaid-Chinoy's Star Wars movie, little is known about it apart from the fact that Ridley will come back to play Rey. It is expected that this film will be the first of the three new Star Wars films to come to theaters, possibly releasing in December 2025.According to a report, Peaky Blinders creator Steven Knight is writing the Rey movie, taking over for Damon Lindelof and Justin Britt-Gibson.
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NBA Names Clare Akamanzi CEO Of NBA Africa
Jan 02, 2024 15:29
The NBA named Clare Akamanzi – an accomplished business executive and international trade and investment lawyer – as CEO of NBA Africa. Akamanzi will start her position on Jan. 23, 2024, and report to NBA Deputy Commissioner and Chief Operating Officer Mark Tatum. In this role, Akamanzi will oversee the NBA’s business and basketball development efforts in Africa and will be responsible for continuing to grow the popularity of basketball, the NBA and the Basketball Africa League (BAL) across the continent, including through grassroots basketball development, media distribution, corporate partnerships, and social responsibility initiatives that improve the livelihoods of African youth and families. For the last six and a half years, Akamanzi was CEO of Rwanda Development Board (RDB), where she spearheaded Rwanda’s economic development by enabling private sector growth. Under Akamanzi’s leadership, RDB implemented several business policy reforms and initiatives that led to significant investment and development for the country, including through partnerships with the BAL, Arsenal FC, Paris Saint-Germain FC, FC Bayern Munich and TIME Magazine, among others. “Clare’s business acumen, international experience and familiarity with basketball and the NBA make her the ideal executive to lead our business in Africa,” says Tatum. “NBA Africa and the Basketball Africa League are well-positioned for continued growth, and under Clare’s leadership we believe these initiatives will transform economies, communities and lives across the continent.” “I’ve seen firsthand how sports can positively impact businesses, families and communities in Africa, and the NBA and the BAL are a perfect example of that,” says Akamanzi. “The NBA has done an incredible job growing basketball and the economy around it across the continent, and I’m excited about the enormous opportunities ahead to build on that momentum.” Previously, Akamanzi was Chief Operating Officer of RDB and Head of Strategy and Policy Unit, Office of the President of the Republic of Rwanda. She has extensive international trade, business and diplomatic experience, having previously worked for the Rwandan Government at the World Trade Organization in Geneva, Switzerland and at the Rwandan Embassy in London, England. Akamanzi has worked or studied in seven different countries and holds an honorary LLD from Concordia University in Montreal, Canada, in recognition of her work in Rwanda. She earned a master’s degree in public administration from Harvard University’s Kennedy School of Government in Cambridge, Massachusetts, where she was the recipient of three prestigious awards for academic excellence and distinguished contribution to the community: the Lucius N. Littauer Fellows Award, the Raymond & Josephine Vernon Award and the Robert Kennedy Public Service Award. In addition, Akamanzi holds a Master of Laws degree in international trade and investments from the University of Pretoria in South Africa, and a Bachelor of Laws degree from Makerere University in Kampala, Uganda. Akamanzi has served on several company boards, including the World Health Organization (WHO) Foundation, ECOBANK and Aviation, Travel and Logistics (ATL) company. She was recognized by Forbes as one of Africa’s Top 50 Powerful Women in 2020.
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