Page Comparison

Objective

Develop and improve tools for automated chemical perception.

Objectives for 2020:

• Identifying pathological cases in the fitting procedure - finding an automated detection protocol

• Automatically determining how many parameters/types (SMIRKS patterns) are needed in a data-driven manner 

Team

Project ownerleader: David Mobley 

Team members: Jessica Maat (Deactivated) Trevor Gokey Hyesu Jang Lee-Ping Wang Chaya Stern (Deactivated) Michael Gilson John Chodera Josh Fass (Deactivated)