Graduate Seminar Series
September 08, 2023
12:00 p.m. ET
Scaife Hall 105
September 08, 2023
12:00 p.m. ET
Scaife Hall 105
Deep learning is revolutionizing many areas of science and technology, particularly in natural language processing, speech recognition, and computer vision. In this talk, we will provide an overview of the latest developments of machine learning and AI methods and their application to the problem of drug discovery and development at Isayev’s Lab at CMU. We identify several areas where existing methods have the potential to accelerate materials research and disrupt more traditional approaches. First, we proposed a novel ML-guided materials discovery platform that combines synergistic innovations in automated flow synthesis and automated machine learning (AutoML) method development. A software-controlled, continuous polymer synthesis platform enables rapid iterative experimental–computational cycles that result in the synthesis of hundreds of unique copolymer compositions within a multi-variable compositional space. The non-intuitive design criteria identified by ML, accomplished by exploring less than 0.9% of overall compositional space, upended conventional wisdom in designing 19F MRI agents and led to identifying >10 copolymer compositions that outperformed state-of-the-art materials. Our platform is now being integrated with CMU Cloud Lab.
Second, we will present a deep learning model that approximates the solution of the Schrodinger equation. We introduce the AIMNet-NSE (Neural Spin Equilibration) architecture, which can predict molecular energies for an arbitrary combination of molecular charge and spin multiplicity. The AIMNet-NSE model allows us to bypass QM calculations fully and derive the ionization potential, electron affinity, and conceptual Density Functional Theory quantities like electronegativity, hardness, and condensed Fukui functions. We show that these descriptors, along with learned atomic representations, could be used to model chemical reactivity through an example of regioselectivity in electrophilic aromatic substitution reactions.
Olexandr Isayev is an Associate Professor in the Department of Chemistry at Carnegie Mellon University. In 2008, Olexandr received his Ph.D. in computational chemistry. He was a Postdoctoral Research Fellow at the Case Western Reserve University and a scientist at the government research lab. During 2016-2019 he was a faculty at UNC Eshelman School of Pharmacy, the University of North Carolina at Chapel Hill. Olexandr received the “Emerging Technology Award” from the American Chemical Society (ACS) and the GPU computing award from NVIDIA. The research in his lab focuses on connecting artificial intelligence (AI) with chemical sciences.
November 15 2024
12:45 PM ET
Materials Science and Engineering
"Autonomous Research Laboratories for Materials Exploration and Discovery," presented by Gilad Kusne, National Institute of Standards and Technology
Wean Hall 7500
November 16 2024
9:00 AM - 12:00 PM ET
Carnegie Mellon University
November 18 2024
4:00 PM - 5:00 PM ET
Virtual
November 22 2024
12:45 PM ET
Materials Science and Engineering
"Self-Assembled Water Channels in Fluorine-Free Copolymers for Fast Proton Conductivity," presented by Karen Winey, University of Pennsylvania
Wean Hall 7500
December 3 2024
9:00 AM ET
Materials Science and Engineering
Ph.D. Program Information Session
Learn more about the doctoral degree program in materials science and engineering at Carnegie Mellon.
Zoom - link will be provided upon registration
December 6 2024
12:45 PM ET
Materials Science and Engineering
Dynamic Materials and Systems Inspired by Cephalopods, presented by Alon A. Gorodetsky, University of California - Irvine
Wean Hall 7500