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Using collective knowledge to assign oxidation states

Kevin Maik Jablonka1, Daniele Ongari1, Seyed Mohamad Moosavi1, Berend Smit1*

1 Laboratory of Molecular Simulation (LSMO), Institut des Sciences et Ingenierie Chimiques (ISIC), École Polytechnique Fédérale de Lausanne (EPFL), Sion, VS, Switzerland

* Corresponding authors emails: berend.smit@epfl.ch
DOI10.24435/materialscloud:dq-ey [version v2]

Publication date: Sep 03, 2020

How to cite this record

Kevin Maik Jablonka, Daniele Ongari, Seyed Mohamad Moosavi, Berend Smit, Using collective knowledge to assign oxidation states, Materials Cloud Archive 2020.103 (2020), doi: 10.24435/materialscloud:dq-ey.

Description

Knowledge of the oxidation state of a metal centre in a material is essential to understand its properties. Chemists have developed theories to predict the oxidation state based on counting rules, which can fail to describe the oxidation states of systems such as metal-organic frameworks. Here we present a data-driven approach to automatically assign oxidation states, using a machine learning model trained on assignments by chemists encoded in the chemical names in the Cambridge Crystallographic Database. Our approach only considers the immediate local environment around a metal centre, and is robust to experimental uncertainties (like incorrect protonation, unbound solvents, or changes in bondlength). We find such excellent accuracy in our predictions that we can use our method to detect incorrect assignments. This work nicely illustrates how powerful the collective knowledge of chemists is. Machine learning can harvest this knowledge and convert it into a useful tool for chemists.

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Files

File name Size Description
Archive.zip
MD5md5:c3e60f9a11680e99fa2664d8613266a5
1.2 GiB Features, labels, and models
README.txt
MD5md5:1cce9056553fe815f3daacd76cc9ce90
2.9 KiB Description of the content of Archive.zip

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Preprint (Preprint where the data and model is discussed.)
Journal reference
K. M. Jablonka, D. Ongari, S. M. Moosavi, B. Smit, submitted (2019).
Software (Code that can be used to generate the feature matrix. )
Software (Software that implements the code to train and test the models. )

Keywords

ERC MOF ML oxidation state LSMO EPFL