In recent years, people have become more aware of their dietary choices and the impact of food on health and chronic diseases. Revathy Venkataramanan, a computer science and engineering Ph.D. student, is using artificial intelligence (AI) techniques to develop nutritional analysis from food images and meal recommendations based on a user’s health conditions and food preferences.
Read the full article here.
Discovery of novel materials with exceptional properties is fundamental to the technology progress to more efficient solar panels, longer-life batteries, and room-temperature superconductors. Traditionally, the discovery process is a highly ad hoc, empirical, serendipitous process based on inventors’ ingenuity and knowledge. To address this issue, materials scientists now mainly resort to the rational design process, in which they aim to obtain a mechanistic understanding of how materials composition and structures determine their function properties. However, the complexity of these relationships and the difficulty to enumerate all the delicate and intricate design rules makes it challenging to explore the vast chemical design space using such rational design approaches.
Now a team of researchers from the Machine Learning and Evolution Laboratory at the University of South Carolina applied a paradigm-shifting deep learning based generative design approach for computational discovery of novel semiconductors. By combining a generative adversarial networks (GAN) model, a metal classifier, and high-throughput first-principles calculations, they have discovered 12 novel stable AA’′MH6 semiconductors in the F-43m space group. They showed that AA′MnH6 and NaYRuH6 semiconductors have considerably different properties compared to the rest of the AA′MH6 semiconductors, which are all wide-bandgap materials and may be ideal for certain applications.
The findings are reported today in the journal Nature npj Computational Materials, in a paper by UofSC postdoc Edirisuriya M. Dilanga Siriwardane, graduate student Yong Zhao, and UofSC Professor of Computer Science Dr. Jianjun Hu (the corresponding author); Indika Perera at the University of Moratuwa.
In their generative design approach, they first train a deep neural network based crystal structure generator model using all known crystal materials deposited in the databases, and then they run these generators to create a large number of hypothetical materials, which are then fed to the metal classifier to filter out potential semiconductors. Then the top candidate structures are fed to the first principle simulation software Vasp for structure relaxation and stability check, and property calculation, which are very slow processes that used the High Performance Clusters (HPC) at the UofSc Research Computing facility.
This work is another success case for the emerging AI-for-Science paradigm conducted by the interdisciplinary team with the computational materials expertise from Dr. Siriwardane and deep learning and computing expertise from Dr. Zhao, Prof. Hu, and Prof. Perera. “Compared to rational design approaches, the deep learning based generative design approach has the special advantage in terms of its capability to efficiently navigate the almost infinite chemical design space of materials, assisted by the implicit, latent, dark knowledge learned by the neural network”, says Prof. Hu. Their new material design approach does not require explicit specification of design knowledge and rules (so, design without understanding), which is in sharp contrast to the traditional rational design methods.
“The deep learning generative models are very good at learning implicit chemical and materials composition knowledge”, says Dilanga, the paper’s lead author. “But the current algorithm can be further improved in terms of their success rates of generating stable structures”. Since the DFT quantum simulation is very slow, it is desirable to have a high hit-rate when they are used for validating the generated hypothetical materials. He adds, “our capability to discover more interesting materials is currently also limited by the computing power at UofSC”.
“Generating thermodynamically and structurally stable crystals structures is a non-trivial problem”, says Zhao, who led the development of the deep generative algorithm. He has recently introduced physical rules and geometric constraints to further improve the quality of the generated crystal structures.
For the discovered materials to become practical on the market or be adopted commercially, Hu says, “our hypothetical materials can guide experimental materials scientists to synthesize and characterize their properties”.
The research was supported by the National Science Foundation and used the HPC computing facility of UofSC.
Dr. Pooyan Jamshidi has received a UofSC Breakthrough Award for his reasearch in robotics, artificial intelligence and machine learning. You can read the full story here.
Dr. Zand is excited to share that two of iCAS Lab's undergraduate students, Sara Hendrix and Blake Seekings, and their Ph.D. mentors, Peyton Chandarana and Mohammadreza Mohammadi, received the First Place Award in the Engineering and Computing track at UofSC Discover for their work on "Static American Sign Language Recognition Using Neuromorphic Hardware."
This year the students in the Senior Capstone course developed 40 apps. There were
You can view all the video demos online. If you are interested in proposing an idea for the team's next year, then let us know.
Jacqueline Schellberg, an undergraduate student in the CSE department, has received a competitive 2022 undergraduate scholarship from the IEEE Microwave Theory and Techniques Society (MTT-S). She will be honored by MTT-S in June 2022 in Denver, CO.
Only 10 to 11 MTT-S undergraduate scholarships are presented worldwide each year. Past years' fellows came from Australia, Canada, China, Malaysia, Russia, and the USA. For the USA, the scholars are from top institutions, such as the University of California Los Angeles, Georgia Institute of Technology, University of Michigan, Ann Arbor, University of Washington, University of Maryland - College Park, Princeton University, etc.
This undergraduate scholarship will support Schellberg's project related to handheld, through-obstruction millimeter-wave imaging on 5G smart devices. The project could enable beyond-traditional-vision applications, such as non-intrusive package inspection and mobile physical security. She has already published a conference article related to the project at the ACM UbiComp 2021.
Schellberg is a rising junior student at USC in Computer Engineering. Her research interests include millimeter-wave imaging and RF motion tracking. She is also the recipient of many other honors and awards, including the ACM UbiComp 2021 Best Poster Honorable Mention, Spring 2022 Magellan Scholar Award, and was invited to participate in the 2021 Grace Hopper Celebration Conference from the CSE department.
Schellberg works under the supervision of Dr. Sanjib Sur, Assistant Professor of Computer Science and Engineering.
The IEEE Microwave Theory and Techniques Society (MTT-S) is a transnational society with more than 10,500 members and 190 chapters worldwide. This society promotes the advancement of microwave theory and its applications, including RF, microwave, millimeter-wave, and terahertz technologies.
