2024 AIChE Annual Meeting

Session: Automated Molecular and Materials Discovery: Integrating Machine Learning, Simulation, and Experiment II

Chair

Co-Chairs

Yaxin An, Louisiana State University

Presentations

03:30 PM

(709a) Computational Molecular Engineering for Advanced Materials
Yongjin Lee

03:46 PM

(709b) Generative Modeling of Polymer Melts for Solving Inverse Design Problems
Vinson Liao, Tristan Myers, Arthi Jayaraman

04:02 PM

(709c) From Physics-Informed GPR for Carbon Material Supercapacitors to Data-Driven Material Discovery
Runtong Pan, Tao Wang, Sheng Dai, Mengyang Gu, Jianzhong Wu

04:18 PM

(709d) A Computational Approach for Reliable Materials Discovery: Application to Green Refrigerant Discovery
Barnabas Agbodekhe, Edward Maginn

04:34 PM

(709e) Organic Electrolyte Discovery Using Reinforcement Learning for Aqueous Redox Flow Battery Energy Storage
Cameron Gruich, Jessica Tami, Siddhant Singh, Bichlien Nguyen, Jake Smith, Anne McNeil, David Kwabi, Bryan Goldsmith

04:50 PM

(709f) Materials Informatics for Structure-Property Relationships (MISPR) for Liquid Solutions
Rasha Atwi, Matthew Bliss, Nav Nidhi Rajput

05:06 PM

(169db) Virtual High Throughput Screening of Car9 Isomers to Study Sequence-Binding Relationships
Aditya Sonpal, Jim Pfaendtner

05:22 PM

(709h) Data-Driven Discovery and Optimization of Small Molecules for Immune Modulation Via Machine Learning, Molecular Docking Simulation and Experiment
Oliver Tang, Aaron Esser-Kahn, Andrew Ferguson

05:38 PM

(709i) Topological Data Analysis and Molecular Simulations for Identifying Nanostructure Transitions in Ionic Liquids
Lisa Je, Reid Van Lehn, Victor M. Zavala