2020 Virtual AIChE Annual Meeting

Session: Applications of Data Science in Molecular Sciences II

Chair

Andrew Ferguson, University of Chicago

Co-Chairs

Johannes Hachmann, University at Buffalo, SUNY
Andrew White, University of Rochester

Presentations

08:00 AM

(356a) Shifting Paradigms: Using Molecular Dynamics with Machine Learning for the Calculation of Thermodynamic Properties of Fluids
Erich A. Müller, Kezheng Zhu

08:15 AM

(356b) Combining Molecular Dynamics and Machine Learning to Predict Interfacial Properties
Bradley C. Dallin, Reid Van Lehn, Atharva Kelkar

08:30 AM

(356c) Data Science Based Electrolyte Design for Organic Redox Flow Batteries
Vijayakumar Murugesan, Wei Wang, Emily Saldanha, Peiyuan Gao, Aaron Hollas

08:45 AM

(356d) Development of an Artificial Neural Network Model to Predict Electrical Conductivity of Pure Ionic Liquids and Ionic Liquid-Ionic Liquid Mixtures
Jindal K. Shah, Pratik Dhakal

09:15 AM

(356f) Incorporating Long-Range Interactions in Machine Learning Models of Water and Aqueous Electrolyte Solutions
Shuwen Yue, Maria Carolina Nicola Barbosa Muniz, Marcos Andrade, Linfeng Zhang, Roberto Car, Athanassios Panagiotopoulos

09:30 AM

(356g) Fully Convolutional Neural Network Models for Materials Science Applications
Jonathan Moore, Sukrit Mukhopadhyay, Dave Magley, Ellen Du, Ryan L. Marson, Bart Rijksen, Joey Storer, Christopher Roth, Abraham C. Stern, Michelle Gill

09:45 AM

(356h) Deep Learning for Characterizing and Modeling the Dynamics of Complex Colloidal Self-Assembly Systems
Jared O'Leary, Runfang Mao, Evan Pretti, Jeetain Mittal, Ali Mesbah

10:00 AM

(356i) AI Based Analysis for Graphene Synthesis - from Size Measurement to SEM Image Generation
Sungwon Hwang, Gyuyeong Hwang

10:15 AM

(356j) Infrared Spectra Prediction with Machine Learning
Charles J. McGill, William Green, Yanfei Guan, Michael Forsuelo

10:30 AM

(356k) Optimization of Thermal Conductivity at Interfaces Using Learning Algorithms
Sabiha Rustam, Zexi Lu, Malachi Schram, Anne Chaka, Jim Pfaendtner