Citrine has quantified uncertainty in DFT property calculations as part of a project funded by the US Department of Energy and with collaborators from Olin College and MolSSI.

Synthesizing and testing new material samples can take months and cost tens of thousands of dollars. Physics-based modeling techniques, such as Density Functional Theory (DFT) are cheaper and quicker. However, these require a large amount of computational power and can still take days. Running a machine learning model takes seconds to minutes and can predict […]