2024 AIChE Annual Meeting

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

Chair

Co-Chairs

An, Y., Louisiana State University

Presentations

03:30 PM

(709a) Computational Molecular Engineering for Advanced Materials
Lee, Y.

03:46 PM

(709b) Generative Modeling of Polymer Melts for Solving Inverse Design Problems
Liao, V., Myers, T., Jayaraman, A.

04:02 PM

(709c) From Physics-Informed GPR for Carbon Material Supercapacitors to Data-Driven Material Discovery
Pan, R., Wang, T., Dai, S., Gu, M., Wu, J.

04:18 PM

(709d) A Computational Approach for Reliable Materials Discovery: Application to Green Refrigerant Discovery
Agbodekhe, B., Maginn, E.

04:34 PM

(709e) Organic Electrolyte Discovery Using Reinforcement Learning for Aqueous Redox Flow Battery Energy Storage
Gruich, C., Tami, J., Singh, S., Nguyen, B., Smith, J., McNeil, A., Kwabi, D., Goldsmith, B.

04:50 PM

(709f) Materials Informatics for Structure-Property Relationships (MISPR) for Liquid Solutions
Atwi, R., Bliss, M., Rajput, N. N.

05:06 PM

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

05:22 PM

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

05:38 PM

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