2022 Annual Meeting

Session: Applications of Data Science in Molecular Sciences I

Chair

Johannes Hachmann, University at Buffalo, SUNY

Co-Chairs

Qing Zhao, Northeastern University

Presentations

12:30 PM

(152a) Combining functional group and Graph Neural Networks Towards Interpretable Molecular Property Models
Jens Abildskov, Adem Aouichaoui, Seyed Soheil Mansouri, Gurkan Sin, Fan Fan

12:45 PM

(152b) Evaluation of Sampling Algorithms to Explore the Latent Space Created By Deep Generative Models
Fangxi Wang, Parisa Farzeen, Charles Plate, Lakshmikumar Kunche, Sanket Deshmukh

01:00 PM

(152c) Automatic Creation of Molecular Substructure Descriptors for Estimation of Pure Compound Properties
Jie Li, Xiaolei Fan, Qiong Pan

01:15 PM

(152d) Data-Driven Chemical Property Models for Energetic Materials Using Transfer Learning
Joshua Lansford, Brian C. Barnes, Betsy Rice, Klavs Jensen

01:30 PM

(152e) Machine-Learning a Solution for Reactive Simulations of Complex Chemical Systems
Rebecca Lindsey, Laurence E. Fried, Nir Goldman, C. Huy Pham, Sorin Bastea

01:45 PM

(152f) Capturing Molecular Interactions in Graph Neural Networks: A Case Study in Multi-Component Phase Equilibrium
Shiyi Qin, Shengli Jiang, Prasanna Balaprakash, Reid Van Lehn, Victor Zavala

02:00 PM

(152g) A Statistical Analysis of Computational Hydrogen Bond Features in Hydrophobic Non-Ion Deep Eutectic Solvents and Non-Deep Eutectic Solvents
Usman Abbas, Joseph Tapia, Yuxuan Zhang, Mohammad Selim, Jian Shi, Jin Chen, Qing Shao

02:15 PM

(152h) Predicting Temperature-Dependent Activity Coefficients of Ionic Liquid-Solute Systems through Graph-Based Machine Learning
Jan G. Rittig, Karim Ben Hicham, Artur M. Schweidtmann, Manuel Dahmen, Alexander Mitsos

02:30 PM

(152i) Property Prediction of Amine-Functionalized Ionic Liquids for Multi-Scale Carbon Capture Design and Optimization
Austin Keller, Pratik Kelkar, Michael Baldea, Mark Stadtherr, Joan Brennecke

02:45 PM

(152j) Machine-Learning Enabled Screening of MOFs for Ion Selective Membranes
Shuwen Yue, Aditya Nandy, Heather Kulik