From Molecular Design Rules to Generalizable ML for Electrolytes and Electrochemical Interfaces

Описание: ​Academic Speaker: Dr. Nav Nidhi Rajput, Stony Brook University
Bio: Dr. Nav Nidhi Rajput is an Assistant Professor in the Chemical and Biomolecular Engineering Department at Stony Brook University. Her research focuses on multiscale computational modeling and materials informatics for electrochemical energy conversion and storage, with emphasis on electrolytes and solid–liquid interfaces. She develops integrated frameworks combining density functional theory, molecular dynamics, thermodynamic modeling, and machine learning to enable data-driven molecular discovery. Prof. Rajput is the creator of several open-source platforms for high-throughput electrolyte simulations and spectroscopy-informed validation, with applications spanning CO₂ electroreduction, batteries, and complex liquid systems.
Presentation: Data-Driven Insights into Molecular Design Rules for Electrolytes in CO₂ Electroreduction

​Industry Speaker: Dr. Zachary W. Ulissi, Meta
Bio: Zachary W. Ulissi is a Senior Research Manager at Meta’s Fundamental Artificial Intelligence Research (FAIR) organization, where he co-leads the FAIR Chemistry team developing artificial intelligence and machine-learning methods for materials, chemistry, climate technologies, and Meta’s augmented-reality and virtual-reality hardware programs. He is also an Adjunct Professor of Chemical Engineering at Carnegie Mellon University. He previously served as an Associate Professor at Carnegie Mellon University before joining Meta in 2023. He completed his PhD in Chemical Engineering at MIT and postdoctoral research at Stanford University. His work integrates machine learning with quantum chemistry and molecular simulations to design novel catalysts and materials.
Presentation: Large datasets and generalizable machine learning potentials for electrolyte design at electrochemical interfaces

​Moderator: Dr. Ian McCrum, The City College of New York - Dr. Ian McCrum is an Assistant Professor in the Chemical and Biomolecular Engineering Department. His research lies at the intersection of electrochemistry, surface science, and catalysis. Dr. Ian McCrum moderated the engaging Q&A session following the presentations.