2021 Annual Meeting

Session: Applications of Data Science in Molecular Sciences I

Chair

Andrew Ferguson, University of Chicago

Co-Chairs

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

Presentations

08:00 AM

(51a) Deep Learning Quantum Reaction Rate Constants
Stephanie Valleau

08:25 AM

(51l) Building Blocks for Autonomous Computing Materials: Dimers, Trimers and Tetramers
Xingfei Wei

08:37 AM

(51c) A Novel Machine Learning Model for the Accurate Design of Highly Selective Zeolitic-Imidazolate Frameworks
Panagiotis Krokidas, Michael Kainourgiakis, Theodore Steriotis, George Giannakopoulos, Ioannis Economou, Stelios Karozis

08:49 AM

(51d) Designing and Synthesizing Novel Dye Molecules Using Generative Modeling and Data-Driven Synthesis Planning
Camille Bilodeau, Brent Koscher, Kevin P. Greenman, Rafael Gomez-Bombarelli, Klavs F. Jensen

09:25 AM

(51g) Predicting Critical Micelle Concentrations for Surfactants Using Graph Convolutional Neural Networks
Shiyi Qin, Tianyi Jin, Reid Van Lehn, Victor M. Zavala

09:49 AM

(51i) Cript: Establishing and Harnessing a Polymer Database
Dylan Walsh, Tzyy-Shyang Lin, Chris Borg, Eric Muckley, Vinay Hegde, Ken Kroenlein, Klavs F. Jensen, Bradley Olsen

10:13 AM

(51k) Predicting Adhesive Free Energies of Polymer-Surface Interactions with Machine Learning
Jiale Shi, Jonathan Whitmer, Michael Quevillon