A long-held goal by chemists across many industries is to imagine the chemical structure of a new molecule and be able to predict how it will function for a desired application. In practice, this vision is difficult, often requiring extensive laboratory work to synthesize, isolate, purify, and characterize newly designed molecules to obtain the desired information. Recently, a team of LLNL materials and computer scientists have brought this vision to fruition for energetic molecules by creating machine learning (ML) models that can predict molecules’ crystalline properties from their chemical structures alone, such as molecular density. Predicting crystal structure descriptors (rather than the entire crystal structure) offers an efficient method to infer a material's properties, thus expediting materials design and discovery. The research appears in the Journal of Chemical Information and Modeling. Read more at LLNL News.
Anne M. Stark/LLNL