Work on active learning applied to the exploration of crystals
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analysis
figures
real_experiments
simulation
utils
.gitignore
LICENSE.md
README.md

README.md

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.

Links

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

License

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