2025 AIChE Annual Meeting

Session: AI, ML, and Data Science for Molecules and Materials II

Chair

Johannes Hachmann, University at Buffalo, SUNY

Presentations

12:30 PM

(573b) From Atoms to Materials: Rapid Discovery of High-Performing MOFs for Gas Adsorption Using Minimal Input Information
Nicole Beauregard, Ranjan Srivastava

12:50 PM

(573d) Adaptive allocation of Monte Carlo samples for efficient, multi-fidelity computational screening of metal-organic frameworks
Qia Ke, N. Scott Bobbitt, Jana Doppa, Huazheng Wang, Cory Simon

01:10 PM

(573f) Multi-Scale Property Prediction and Design of Perovskites Using Nested Autoencoders
Nikhil Thota, Maitreyee Sharma Priyadarshini, Rigoberto Hernandez

01:30 PM

(573g) Machine Learning Approach for Gas Hydrate Polymorph Classification to Study Their Nucleation Via Molecular Simulation
Diksha Kadre, Sourodip Ghoshdastidar, Shreshtha Dhankar, Sudeep Punnathanam