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Learning from the evolution of the chemical space to transform chemistry

Guillermo Restrepo​

Max Planck Institute for Mathematics in the Sciences, Leipzig​

Chemical space, constituted by all chemical reactions and substances reported over the history of chemistry, becomes the material historical record of chemistry, which sheds light on the future reaches of the discipline. Here we show how the expansion of the space can actually indicate the possible futures of chemistry. By analysing the records of millions of chemicals and their reactions reported over the history of chemistry, from 1800 up to date, we found that chemists have expanded the space at an exponential pace, actually doubling its size about every 16 years [1]. Despite this rapid expansion, the space has not grown homogeneously. Its expansion has been rather concentrated on the discovery –mainly by synthesis– of organic chemicals revolving around CHNO compounds [1]. Moreover, there is a small set of frequently used reactions classes used to expand the space [2], which relies on the frequent use of a few starting materials [1]. This uneven growth of the chemical space, as well as the restricted toolkit to expand the space, has been driven by self-reinforcing processes [3], which combine material, social and semiotic facets of chemical practice and that lead to the “business-as-usual” expansion of the space. By using time series analysis methods, extrapolations of the business-as-usual model are possible. We show, for instance, that it would require us 10,300 further years of research to complete the small set of 10200 organic compounds that are stable under ambient conditions [4]. Likewise, our results indicate that reaching those substances by 2050 would require doubling the space every 5.5 years [4]. These results open questions on the processes driving the expansion of the space, whose understanding is esential to transform chemistry.

References​

  1. Llanos, E. J.; Leal, W.; Luu, D. H.; Jost, J.; Stadler, P. F.; Restrepo, G. PNAS 2019, 116, 12660-12665.
  2. Szymkuć, S.; Badowski, T.; Grzybowski, B. A. Angew. Chem. Int. Ed. 2021, 60, 26226.
  3. Jost, J.; Restrepo, G. Perspectives on Science 2023, 7, 1-39.
  4. Restrepo, G. Digital Discovery 2022, 1, 568–585.