Automated Alchemical Effort Allocation

stratocaster is a Strategy library built on top of gufe for the Open Free Energy ecosystem: given an AlchemicalNetwork and any existing results for its Transformations, a Strategy proposes where to apply additional computational effort to produce result data in an “optimal” way. Different Strategy implementations define “optimal” differently, with the choice of Strategy determined by the application.

stratocaster includes many such Strategy implementations, as well as base classes and guidance for creating new ones. A Strategy can be used directly on its own, or in combination with an automated execution system such as alchemiscale or exorcist. stratocaster is fully open source under the MIT license.