2024 AIChE Annual Meeting

Session: Machine Learning for Soft and Hard Materials II

Chair

Co-Chairs

Jacob Gissinger, University of Colorado-Boulder
Elizabeth Lee, University of Chicago
Chris Bartel, University of California, Berkeley

Presentations

08:00 AM

(455a) Accelerating Ab Initio Calculations of Chemical Bonding and Equilibria at Material Interfaces Using Machine Learning
Elizabeth Lee

08:12 AM

(455b) Neural Network Wave Function Solver
Ni Zhan, William Wheeler, Kevin Huang, Peter Orbanz, Lucas Wagner, Elif Ertekin, Ryan P. Adams

08:24 AM

(455c) Accelerated Discovery of High-Performance Organic Electrode Materials for Battery Applications Using an Interpretable Machine Learning Framework
Farshud Sorourifar, Madhav Muthyala, Jay Park, Shiyu Zhang, Joel Paulson

08:36 AM

(455d) Inverse Design of Materials with Globally Optimal Topology and Geometry through Mixed Integer Linear Programming (MILP)
Daniel Laky, Alexander Smith

08:48 AM

(455e) Catberta: Catalyst Energy Prediction and Feature Analysis through Language Models
Janghoon Ock, Chakradhar Guntuboina, Amir Barati Farimani

09:00 AM

(169bv) Systematic Development of Machine Learning Interatomic Potentials for MAPbI3 Perovskites
Nisarg Joshi, Nadia Intan, Marlo Zorman, Jim Pfaendtner

09:12 AM

(455g) Machine-Learning Accelerated Simulation: Toward Design and Synthesis of Nanocarbon Materials
Rebecca Lindsey, Yanjun Lyu, Sorin Bastea

09:24 AM

(455h) Using Large Language Model to Collect and Analyze Metal-Organic Framework Property Dataset
Jihan Kim

09:36 AM

(455i) Data-Driven Acceleration of Materials Development: Leveraging AI/ML to Scalably Bridge the Gap from Models to Materials
Mark Sullivan

09:48 AM

(455j) Simulation-Free, Two-Dimensional Histograms As Effective Adsorbent Representations for Machine-Learning Based Adsorption Predictions
Jair Fajardo-Rojas, Tsung Wei Liu, Tatiane Gercina de Vilas, Diego A. Gómez-Gualdrón

10:00 AM

(455k) Representation Learning for All-Silica Zeolites: Model Representations, Transfer Learning, and Multi-Task Learning
Yachan Liu, Ping Yang, Gustavo Perez, Aaron Sun, Wei Fan, Subhransu Maji, Peng Bai

10:12 AM

(455l) High-Throughput Simulations and Machine Learning for Adsorption Processes
J. Ilja Siepmann, Yangzesheng Sun