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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 on 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 curve 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. 

Abstract ChemMLis an open machine learning (ML) and informatics program suite that is designed to support and advance the data‐driven research paradigm that is currently emerging in the chemical and materials domain.ChemMLallows its users to perform various data science tasks and execute ML workflows that are adapted specifically for the chemical and materials context. Key features are automation, general‐purpose utility, versatility, and user‐friendliness in order to make the application of modern data science a viable and widely accessible proposition in the broader chemistry and materials community.ChemMLis also designed to facilitate methodological innovation, and it is one of the cornerstones of the software ecosystem for data‐driven in silico research. This article is categorized under:Software > Simulation MethodsComputer and Information Science > ChemoinformaticsStructure and Mechanism > Computational Materials ScienceSoftware > Molecular Modeling