2021 Annual Meeting

Session: Applications of Data Science in Molecular Sciences II

Chair

Andrew Ferguson, University of Chicago

Co-Chairs

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

Presentations

03:30 PM

(364a) Analytical Methods to Improve Diagnostic Protocols Using Infrared Spectroscopic Imaging
Shachi Mittal, Jonathan Kim, Rohit Bhargava

03:42 PM

(364b) Message Passing Neural Networks for Prediction of IR Spectra
Charles J. McGill, Michael Forsuelo, Yanfei Guan, William Green

03:54 PM

(364c) Transfer Learning for Prediction of Absorption and Emission Spectra from Multi-Fidelity Data
William Green, Kevin P. Greenman, Rafael Gomez-Bombarelli

04:06 PM

(364d) Multi-Task Property Prediction: Importance of the “Chemist-in-the-Loop” in Model Building
Adem Aouichaoui, Gurkan Sin, Jens Abildskov, Seyed Soheil Mansouri

04:18 PM

(364e) Specific Ion Effects in Aqueous Electrolyte Solutions from First Principles-Derived Machine-Learning Potentials
Shuwen Yue, Athanassios Panagiotopoulos

04:42 PM

(364g) Combining Molecular Dynamics Simulations and Active Learning to Study the Hydrophobicity of Chemically Heterogeneous Surfaces
Bradley C. Dallin, Atharva Kelkar, Reid Van Lehn

05:06 PM

(342e) Machine Learning the COSMO Model for Predicting Thermodynamics of Electrolyte Mixtures
Ashwin Ravichandran, Eric Fonseca, John W. Lawson, Richard G. Hennig

05:18 PM

(364j) Generating 3D Conformer Ensembles of Molecular Graphs with End-to-End Differentiable Networks
Lagnajit Pattanaik, Octavian Ganea, Connor Coley, Regina Barzilay, Tommi S. Jaakkola, Klavs F. Jensen, William Green

05:30 PM

(364k) Graph Invariants As Rapid Features for Classification and Regression of Bulk Hydrogen Intercalation Energies in Reducible Metal Oxides
Evan Miu, James R. McKone, Giannis Mpourmpakis

05:42 PM

(364l) Something Old, Something New: Generative Adversarial Approaches to Conditional Sampling in Complex System Simulations
Ellis Crabtree, Ioannis G. Kevrekidis, Juan Bello-Rivas, Andrew Ferguson