Division/Committee: [COMP: Division of Computers in Chemistry]

Predicting the behavior of reacting systems is a core challenge in chemistry. In the forward direction, it is desirable to understand what processes will occur and what products and byproducts will form under particular conditions. Problems in the inverse direction, including retrosynthetic tasks, require predicting what initial conditions and reactions are required to form a desired species or material. This Symposium welcomes researchers from across chemical disciplines to discuss challenges of forward and inverse reaction prediction problems. Topics include: methods to construct and analyze (bio)chemical reaction networks (CRNs) and interaction networks; approaches for automated or computer-aided retrosynthesis of molecules and materials; computational and data science tools to predict the outcomes of chemical reactions; applications of CRNs and reaction prediction to guide reaction design and optimization; and datasets and benchmarks that can be used to guide development in these areas.

Evan Spotte-Smith

Carnegie Mellon University

Appearances