Predictor - Predictive Reaction Design via Informatics, Computation and Theories of Reactivity
Abstract
The goal of this program was to create a cyber-expert software PREDICTOR capable of interacting with a synthetic organic chemist to expedite the discovery of new chemical reactions. Employing state of the art quantum chemical reactivity modeling methods combined with a scalable high-performance reaction database, we began to design an artificially intelligent software that will store experimental reactivity data and expand its knowledge base using computer simulations.
Document Details
- Document Type
- Technical Report
- Publication Date
- Oct 10, 2017
- Accession Number
- AD1051261
Entities
People
- David Wild
- Dean J Tantillo
- Uttam K. Tambar
Organizations
- University of California, Davis