Exploration of Chemical Space Through Automated Reasoning.

ABSTRACT: The vast size of composition space poses a significant challenge for materials chemistry: exhaustive enumeration of potentially interesting compositions is typically infeasible, hindering assessment of important criteria ranging from novelty and stability to cost and performance. We report a tool, Comgen, for the efficient exploration of composition space, which makes use of logical methods from computer science used for proving theorems. We demonstrate how these techniques, which have not previously been applied to materials discovery, can enable reasoning about scientific domain knowledge provided by human experts. Comgen accepts a variety of user-specified criteria, converts these into an abstract form, and utilises a powerful automated reasoning algorithm to identify compositions that

SUBMITTER: Clymo J 

PROVIDER: S-EPMC11795740 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature