2025 AIChE Annual Meeting

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

We invite contributions that focus on the use of high-throughput experimentation, computational modeling and simulation, and/or artificial intelligence, machine learning, and data science to advance the goal of autonomous, closed-loop molecular and materials discovery and engineering.

Chair

Co-Chairs

Yaxin An, Virginia Tech (Virginia Polytechnic Institute)
Rituparna Samanta, The University of Texas at Austin

Presentations

03:30 PM

(202a) Leveraging Novel Topological Features to Develop Generalizable Machine Learning Models for Accelerated Discovery of Mechanically Stable MOFs
Akash Ball, Changhwan Oh, Gozel Dovranova, Heather Kulik

03:45 PM

(202b) Machine-Learning Model for the Discovery of Dielectric Cooling Fluids
Oliver Gittus, Erich A. Muller

04:00 PM

(202c) AI-Powered Colorimetric Sensing: Predicting Analyte-Dye Interactions with Machine Intelligence and Large Language Models
Sina Jamalzadegan, Akhil Penumudy, Belinda Mativenga, Md Halim Mondol, Oindrila Hossain, Edgar Lobaton, Nelson Vinueza Benitez, Coby Schal, Qingshan Wei

04:15 PM

(202d) A Bayesian Optimization Approach for the Discovery of High-Efficiency Sodium-Ion Battery Electrolytes
J. E. Umana, Qianli Xing, Andrew C. Cavell, Victor M. Zavala, Fang Liu

04:30 PM

(202e) Using Artificial Neural Networks Combined with the Group Contribution Method to Predict the Highest CO? Solubility of Ionic Liquids for Direct-Air Carbon Capture
Salim Soubra, Amin Amirlatifi

04:45 PM

(202f) Automatic Chemical Information Extraction Using Deep Learning and Large Language Models: Applications in Chemistry and Materials Predictions
Hanyu Gao, Yufan Chen, Haifan Zhou, Yuxuan Zhang

05:00 PM

(202g) A Modular Computational Pipeline Utilizing Fragment-Based Characterization Towards Targeted Glycan Nanocarrier Design
Jason Kantorow, Shashi Murthy, Srirupa Chakraborty

05:15 PM

(202h) Machine Learning Zeolite Synthesis Conditions
Emmanuel Olanrewaju, Mingjian Wen, Michael Nikolaou

05:30 PM

(202i) Organic Solubility Prediction at the Aleatoric Limit with Neural Networks
Jackson Burns, Lucas Attia, Patrick Doyle, William Green

05:45 PM

(202j) Integrated Use of Explainable AI and Constrained Generative Adversarial Networks for Novel Design of Redox-Active Organic Molecules for CO2 Capture
Sunghyun Ko, Changsoo Kim