Formalizing chemical physics using the Lean theorem prover

• Published in: Digital discovery Vol. 3; no. 2; pp. 264 - 28
• Main Authors: Bobbin, Maxwell P, Sharlin, Samiha, Feyzishendi, Parivash, Dang, An Hong, Wraback, Catherine M, Josephson, Tyler R
• Format: Journal Article
• Language: English
• Published: 14.02.2024
• ISSN: 2635-098X; 2635-098X
• DOI: 10.1039/d3dd00077j

Interactive theorem provers are computer programs that check whether mathematical statements are correct. We show how the mathematics of theories in chemical physics can be written in the language of the Lean theorem prover, allowing chemical theory to be made even more rigorous and providing insight into the mathematics behind a theory. We use Lean to precisely define the assumptions and derivations of the Langmuir and BET theories of adsorption. We can also go further and create a network of definitions that build off of each other. This allows us to define a common basis for equations of motion or thermodynamics and derive many statements about them, like the kinematic equations of motion or gas laws such as Boyle's law. This approach could be extended beyond chemistry, and we propose the creation of a library of formally-proven theories in all fields of science. Furthermore, the rigorous logic of theorem provers complements the generative capabilities of AI models that generate code; we anticipate their integration to be valuable for automating the discovery of new scientific theories. Theories in chemical physics can be reconstructed in a formal language using the interactive theorem prover, Lean. Leans ability to check math theorems catches faulty logic and reveals hidden assumptions that are missed in informal derivations.