Deep Reaction Optimizer

Plugin class: Optimizer

Acquisition

This plugin is available for download at https://github.com/RxnRover/plugin_dro.

Description

This plugin allows Rxn Rover to connect with an instance of the Deep Reaction Optimizer. [1] A Python program is provided with the plugin to launch an instance of DRO for use with this plugin. This program uses a modified objective function with built-in communication capabilities. The DRO algorithm, along with other aspects of the program, can be configured by specifying a configuration file (example files are provided).

[1]

Zhou, Z.; Li, X.; Zare, R. N., Optimizing Chemical Reactions with Deep Reinforcement Learning. ACS Central Science 2017, 3 (12), 1337-1344.; DOI: 10.1021/acscentsci.7b00492; Code available at: https://github.com/lightingghost/chemopt.