Algorithmic Complexity and Reprogrammability of Chemical Structure Networks

Hector Zenil, Narsis A. Kiani, Ming-mei Shang, Jesper Tegner

Research output: Contribution to journalArticlepeer-review

3 Scopus citations


Here we address the challenge of profiling causal properties and tracking the transformation of chemical compounds from an algorithmic perspective. We explore the potential of applying a computational interventional calculus based on the principles of algorithmic probability to chemical structure networks. We profile the sensitivity of the elements and covalent bonds in a chemical structure network algorithmically, asking whether reprogrammability affords information about thermodynamic and chemical processes involved in the transformation of different compound classes. We arrive at numerical results suggesting a correspondence between some physical, structural and functional properties. Our methods are capable of separating chemical classes that reflect functional and natural differences without considering any information about atomic and molecular properties. We conclude that these methods, with their links to chemoinformatics via algorithmic, probability hold promise for future research.
Original languageEnglish (US)
Pages (from-to)1850005
JournalParallel Processing Letters
Issue number01
StatePublished - Apr 2018

Bibliographical note

KAUST Repository Item: Exported on 2021-02-23
Acknowledgements: H.Z. is thankful for the support of the Swedish Research Council (Vetenskapsradet) Grant No. 2015-05299.


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