2023 AIChE Annual Meeting

Session: Machine Learning for Soft and Hard Materials

Chair

Co-Chairs

Johannes Hachmann, University at Buffalo, SUNY
Chris Bartel, University of Minnesota

Presentations

08:00 AM

(451a) Graph Neural Networks to Predict Ordering-Dependent Properties from Unrelaxed Multicomponent Crystal Structures
Jiayu Peng, Jessica Karaguesian, James Damewood, Daniel Schwalbe-Koda, Rafael Gomez-Bombarelli

08:12 AM

(451b) Designing Molecular Coordination Environments for Selective Ion Binding Using Machine Learning
Shuwen Yue, Aditya Nandy, Heather Kulik

08:24 AM

(451c) Developing 3D Convolutional Neural Networks (ZeoNet) for Predicting Adsorption in Nanoporous Zeolites
Yachan Liu, Peng Bai, Gustavo Perez, Zezhou Cheng, Aaron Sun, Sam Hoover, Wei Fan, Subhransu Maji

08:36 AM

(451d) Providing a Robust Experimental Database Model for Organic Thin-Film Electronics
Aaron L. Liu, Rahul Venkatesh, Martha Grover, Carson Meredith, Elsa Reichmanis, Jessica A. Bonsu, Myeongyeon Lee, Azzaya Khasbaatar, Ying Diao, Ron Volkovinsky

08:48 AM

(451e) A Graph Neural Network Approach for Efficient and Accurate Macromolecular Similarity Calculation
Jiale Shi, Debra J. Audus, Bradley Olsen

09:00 AM

(451f) A Data-Driven Interpretation of the Stability of Organic Molecular Crystals
Rose Cersonsky, Michele Ceriotti

09:12 AM

(451g) A Transferable Diffusion Model for Coarse-Grained Backmapping
Mike Jones, Kirill Shmilovich, Andrew Ferguson

09:24 AM

(451h) Informing Graph Convolutional Networks with Molecular Mechanics: A Case Study of Sigma Profile Prediction
Dinis Abranches, Edward Maginn, Yamil Colón

09:36 AM

(451i) Characterizing the Multi-Scale Structure and Dynamics of Soft Gels through the Euler Characteristic
Alexander Smith, Emanuela Del Gado, Victor Zavala

09:48 AM

(451j) Order Parameter-Free Classification of Complex Local Environments of Shape Particles
Shih Kuang Lee, Sun Ting Tsai, Sharon C. Glotzer

10:00 AM

(451k) Evaluating Robustness of Machine Learned Force Fields with Enhanced Sampling Methods
Yezhi Jin, Gustavo Perez Lemus, Pablo Zubieta, Juan J. de Pablo