(704a) A Deep Neural Network Model for MD-Level Packing Density Predictions and Its Application in the Study of 1.5 Million Organic Molecules
AIChE Annual Meeting
2019 AIChE Annual Meeting
Computational Molecular Science and Engineering Forum
Practical Applications of Computational Chemistry and Molecular Simulation II
Thursday, November 14, 2019 - 12:30pm to 12:45pm
The process of developing new compounds and materials is increasingly driven by computational modeling and simulation, which allow us to characterize candidates before pursuing them in the laboratory. One of the non-trivial properties of interest for organic materials is their packing in the bulk, which is highly dependent on their molecular structure. By controlling the latter, we can realize materials with a desired density (as well as other target properties). Molecular dynamics simulations are a popular and reasonably accurate way to compute the bulk density of molecules, however, since these calculations are computationally intensive, they are not a practically viable option for high-throughput screening studies that assess material candidates at a massive scale. In this work, we employ machine learning to develop a data-derived prediction model that is an alternative to physics-based simulations, and we utilize it for the hyperscreening of 1.5 million small organic molecules as well as to gain insights into the relationship between structural makeup and packing density. We also use this study to analyze the learning rate of the employed neural network approach and gain empirical data on the dependence of model performance and training data (size), which will inform future investigations.