Machine learning overcomes human bias in the discovery of self-assembling peptides

Rohit Batra, Troy D. Loeffler, Henry Chan, Srilok Srinivasan, Honggang Cui, Ivan V. Korendovych, Vikas Nanda, Liam C. Palmer, Lee A. Solomon, H. Christopher Fry*, Subramanian K.R.S. Sankaranarayanan*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

40 Scopus citations


Peptide materials have a wide array of functions, from tissue engineering and surface coatings to catalysis and sensing. Tuning the sequence of amino acids that comprise the peptide modulates peptide functionality, but a small increase in sequence length leads to a dramatic increase in the number of peptide candidates. Traditionally, peptide design is guided by human expertise and intuition and typically yields fewer than ten peptides per study, but these approaches are not easily scalable and are susceptible to human bias. Here we introduce a machine learning workflow—AI-expert—that combines Monte Carlo tree search and random forest with molecular dynamics simulations to develop a fully autonomous computational search engine to discover peptide sequences with high potential for self-assembly. We demonstrate the efficacy of the AI-expert to efficiently search large spaces of tripeptides and pentapeptides. The predictability of AI-expert performs on par or better than our human experts and suggests several non-intuitive sequences with high self-assembly propensity, outlining its potential to overcome human bias and accelerate peptide discovery. [Figure not available: see fulltext.]

Original languageEnglish (US)
Pages (from-to)1427-1435
Number of pages9
JournalNature chemistry
Issue number12
StatePublished - Dec 2022

ASJC Scopus subject areas

  • General Chemical Engineering
  • General Chemistry


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