PREDICTOR - Predictive REaction Design via Informatics, Computation and Theories of Reactivity
Abstract
The ultimate objective of this program is to create a cyber-expert software PREDICTOR capable of interacting with a synthetic organic chemist to expedite the discovery of new chemical reactions. Propose to: (1) Design an artificially intelligent software that will store experimental reactivity data and expand its knowledge base using computer simulations. (2) Develop an inference engine, which can merge computational and experimental reactivity data as input and machine-learning techniques to evaluate whether a mechanism drawn on a cyber-canvas is reasonable and what the likely outcome of an envisioned reaction will be.
Document Details
- Document Type
- DoD Grant Award
- Publication Date
- Jan 12, 2017
- Source ID
- W911NF1510041
Entities
People
- Dean J Tantillo
Organizations
- Army Contracting Command
- Defense Advanced Research Projects Agency
- University of California, Davis