Real-time prediction of chemical properties through combining calculated, structured and unstructured data at large scale

Abstract

A mechanism is provided in a data processing system comprising at least one processor and a memory comprising instructions which, when executed by the at least one processor, causes the at least one processor to implement a real-time prediction engine for real-time predication of chemical properties through combining calculated, structured, and unstructured data at large scale. Offline components executing within the real-time prediction engine store a computational representation for each of a plurality of chemical structures in a unified storage. Each computational representation maps a respective chemical structure to a vector of calculated chemical structure features and properties, unstructured chemical features and properties, and structured chemical features and properties. The offline components train a computational real-time predictive model based on the computational representations. A user interface executing within the real-time prediction engine receives a request specifying one or more chemical compounds. An analytics jobs manager executing within the real-time prediction engine predicts one or more properties of the one or more chemical compounds using the computational real-time predictive model. The analytics jobs manager outputs the one or more properties of the one or more chemical compounds to the user interface.