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Human vs Robots in the Discovery and Crystallization of Gigantic Polyoxometalates

Vasilios Duros+, Jonathan Grizou+, Weimin Xuan, Zied Hosni, De-Liang Long, Haralampos N. Miras and Leroy Cronin*

+ These authors contributed equally in this work

* Corresponding author

Abstract: The discovery of new gigantic molecules formed by self-assembly using single crystal X-ray crystallography is a challenging endeavor as it combines two contingent events; first is the formation of a new molecule, and second its crystallization. Herein, we constructed a workflow that can be followed manually or by a robot to probe the envelope of both events and employed it in the chemical space of a new polyoxometalate cluster, namely Na6[Mo120Ce6O366H12(H2O)78]·200H2O (1) which has a trigonal-ring type architecture (yield 4.3% based on Mo). This compound features a dodecameric ring with an inner diameter of 17 Å and an outer of 31 Å and the synthesis and crystallization was probed using an active machine-learning algorithm developed by us to explore the crystallization space and compare it to human experimenters. The algorithm covers ca. 9 times more space versus random and ca. 6 times more than humans and increases prediction accuracy to 82.4±0.7% over 77.1±0.9% from humans.


To be cited as:

  • V. Duros, J. Grizou, W. Xuan, Z. Hosni, D.-L. Long, H. N. Miras, L. Cronin, Angew. Chem. Int. Ed. 2017, 56, 10815-10820

DOI: 10.1002/anie.201705721


  • V. Duros, J. Grizou, W. Xuan, Z. Hosni, D.-L. Long, H. N. Miras, L. Cronin, Angew. Chem. 2017, 129, 10955-10960

DOI: 10.1002/ange.201705721

Respective links to VoR:

Repository organization

  • analysis contains all the script for the analysis of both explored space and learning progress, it generates most plots used in the SI
  • figures holds the script to generate the final figures in the paper
  • real_experiments holds the data from the real experiments
  • simulation folder contains the simulation script used to generate the results in the SI
  • utils folder includes the various mathematical and procedural tools


The code is provided under GNU GPL v3 license. For more information read the file.


Work on active learning applied to the exploration of crystals








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