2020 Virtual AIChE Annual Meeting

Session: Applications of Data Science in Molecular Sciences I

Chair

Andrew Ferguson, University of Chicago

Co-Chairs

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

Presentations

08:00 AM

(285a) Prediction of Adsorption Thermodynamics in MOFs and Cofs Via Ensemble Learning
Caroline Desgranges, Jerome Delhommelle

08:15 AM

(285b) Message Passing Neural Networks for Partial Charge Assignment in Metal-Organic Frameworks
Cory Simon, Arni Sturluson, Xiaoli Fern, Ali Raza

08:30 AM

(285c) High-Throughput Discovery of Metal-Organic Frameworks for Cooperative CO2 Adsorption
Eric Taw, Jeffrey R. Long, Jeffrey B. Neaton, Maciej Haranczyk

08:45 AM

(285d) Gaussian Process-Based Model Order Reduction for the Prediction of Gaseous Storage in Metal-Organic Frameworks.
Aaron S. Yeardley, Solomon F. Brown, Peyman Z. Moghadam, Robert Milton

09:00 AM

(285e) A Database with Automated Quantum Chemistry Calculations and Machine Learning for Functional Transition Metal Complex Discovery
Michael Taylor, Chenru Duan, Daniel Harper, Aditya Nandy, Naveen Arunachalam, Fang Liu, Heather Kulik

09:15 AM

(285f) Do Machine-Learned Formation Energies Enable Accurate Predictions of Compound Stabilities?
Christopher J. Bartel, Amalie Trewartha, Qi Wang, Alexander Dunn, Anubhav Jain, Gerbrand Ceder

09:30 AM

(285g) Physically Informed Deep Learning for Accelerated Photosensitizer Discovery
Jiali Li, Pengfei Cai, Shidang Xu, Bin Liu, Xiaonan Wang

09:45 AM

(285i) Quantum Chemistry-Informed Active Learning to Accelerate the Design and Discovery of Sustainable Energy Storage Materials
Hieu Doan, Garvit Agarwal, Rajeev Assary

10:00 AM

(285j) Color As a Source of Information in Liquid Crystal Sensors
Shengli Jiang, Victor M. Zavala

10:15 AM

(285k) A Deep-Learning Potential for Crystalline and Amorphous Li-Si Alloys
Nan Xu, Jiaqi Ding, Yi He, Yao Shi, Qing Shao