2021 Annual Meeting

Session: Applications of Data Science in Molecular Sciences II

Chair

Ferguson, A., University of Chicago

Co-Chairs

White, A., University of Rochester
Hachmann, J., University at Buffalo, SUNY

Presentations

03:30 PM

(364a) Analytical Methods to Improve Diagnostic Protocols Using Infrared Spectroscopic Imaging
Mittal, S., Kim, J., Bhargava, R.

03:42 PM

(364b) Message Passing Neural Networks for Prediction of IR Spectra
McGill, C. J., Forsuelo, M., Guan, Y., Green, W.

03:54 PM

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

04:06 PM

(364d) Multi-Task Property Prediction: Importance of the “Chemist-in-the-Loop” in Model Building
Aouichaoui, A., Sin, G., Abildskov, J., Mansouri, S. S.

04:18 PM

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

04:42 PM

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

05:06 PM

(342e) Machine Learning the COSMO Model for Predicting Thermodynamics of Electrolyte Mixtures
Ravichandran, A., Fonseca, E., Lawson, J. W., Hennig, R. G.

05:18 PM

(364j) Generating 3D Conformer Ensembles of Molecular Graphs with End-to-End Differentiable Networks
Pattanaik, L., Ganea, O., Coley, C., Barzilay, R., Jaakkola, T. S., Jensen, K. F., Green, W.

05:30 PM

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

05:42 PM

(364l) Something Old, Something New: Generative Adversarial Approaches to Conditional Sampling in Complex System Simulations
Crabtree, E., Kevrekidis, I. G., Bello-Rivas, J., Ferguson, A.