Fig. 3: Schematic depicting the workflow of the CASTING framework for performing inverse design.
From: A Continuous Action Space Tree search for INverse desiGn (CASTING) framework for materials discovery
a User interface for specifying various IO settings leading to a different set of operations at the front-end of CASTING. These include (01) Defining the type of optimizer (02) Selection of properties to be predicted (03) Objective definition (04) Definition of the crystal system or configuration, (05) Evaluators (MD or Ab-initio packages) for computing the rewards or score, and (06) Output options. An additional ‘Outputs & Monitor’ module is available for visualization. b Additional input options associated with each of the operations specified at the front end in (a)—this includes (01) MCTS search and associated hyperparameters (02) target properties to be computed (03) single or multiple objectives (04) single or multicomponent or types of species (05) classical MD or electronic structure simulator to evaluate properties.
