Small Data Can Play a Big Role in Chemical Discovery

Hadas Shalit Peleg, Anat Milo

Research output: Contribution to journalShort surveypeer-review


The chemistry community is currently witnessing a surge of scientific discoveries in organic chemistry supported by machine learning (ML) techniques. Whereas many of these techniques were developed for big data applications, the nature of experimental organic chemistry often confines practitioners to small datasets. Herein, we touch upon the limitations associated with small data in ML and emphasize the impact of bias and variance on constructing reliable predictive models. We aim to raise awareness to these possible pitfalls, and thus, provide an introductory guideline for good practice. Ultimately, we stress the great value associated with statistical analysis of small data, which can be further boosted by adopting a holistic data-centric approach in chemistry.

Original languageEnglish
Article numbere202219070
JournalAngewandte Chemie - International Edition
Issue number26
StatePublished - 26 Jun 2023


  • Catalysis
  • Cheminformatics
  • Machine Learning
  • Molecular Descriptors
  • Organic Chemistry

ASJC Scopus subject areas

  • Chemistry (all)
  • Catalysis


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