2020 Virtual AIChE Annual Meeting

Session: Innovations in Methods of Data Science

Chair

Andrew White, University of Rochester

Co-Chair

Srinivas Rangarajan, Lehigh University - Dept of Chem & Biomolecular

Presentations

08:00 AM

(477a) An Autonomous Computational Workflow for Efficient Generation of Polymer Data
Huan Tran, Beatriz Gonzalez Del Rio, Harikrishna Sahu, Deepak Kamal, Chiho Kim, Rampi Ramprasad

08:15 AM

(477b) Leveraging Experimental Transition Metal Complex Information to Improve Generalizability of Machine Learning Models
Michael Taylor, Chenru Duan, Naveen Arunachalam, Aditya Nandy, Daniel Harper, Heather Kulik

08:30 AM

(477c) A Formal Grammar-Based Machine Learning Approach for Predicting Reaction Outcomes
Venkat Venkatasubramanian, Vipul Mann

08:45 AM

(477d) Inverse Learning of Material Physics through Image Data and Continuum Modeling
Hongbo Zhao, Brian D. Storey, Martin Z. Bazant, Richard Braatz

09:00 AM

(477g) Improved Training of Graph-Embedding Based Neural Network Energy Functions for Catalysis
Zheng Shi, Martin Takac, Srinivas Rangarajan

09:15 AM

(477h) Explainability Based Fault Detection and Diagnosis Using Deep Learning
Hector M. Budman, Piyush Agarwal, Melih Tamer

09:30 AM

(477i) Physical Graph Neural Networks for Prediction of Fuel Ignition Quality
Artur Schweidtmann, Jan G. Rittig, Andrea König, Martin Grohe, Alexander Mitsos, Manuel Dahmen

09:45 AM

(477j) Adaptive Spectral Graph Convolutional Neural Network in Crystal Property Prediction
Jiali Li, Lingtong Chen, Zekun Ren, Xiaoli Liu, Xiaonan Wang

10:00 AM

(477k) Interpretable Model for Molecular Data Fusion
Himaghna Bhattacharjee, Dionisios Vlachos

10:15 AM

(477l) Leveraging Structure and Property Information for Building Maps of Materials
Benjamin Helfrecht, Michele Ceriotti, Rose Cersonsky, Guillaume Fraux