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Voice-controlled quantum chemistry

A preprint version of the article is available at ChemRxiv.


Over the past decade, artificial intelligence has been propelled forward by advances in machine learning algorithms and computational hardware, opening up myriads of new avenues for scientific research. Nevertheless, virtual assistants and voice control have yet to be widely used in the natural sciences. Here, we present ChemVox, an interactive Amazon Alexa skill that uses speech recognition to perform quantum chemistry calculations. This new application interfaces Alexa with cloud computing and returns the results through a capable device. ChemVox paves the way to making computational chemistry routinely accessible to the wider community.

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Fig. 1: ChemVox workflow.
Fig. 2: ChemVox capabilities.

Data availability

The database of ~5000 unique chemical words is available as Supplementary Data 1.

Code availability

ChemVox is available on the Alexa Skills Store ( The source code is available as open source on GitHub ( and Zenodo ( A video tutorial showing how to build the code into an Alexa skill is available on YouTube ( An introductory video tutorial on ChemVox is also provided as Supplementary Video 1.


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This work was supported by the Office of Naval Research (N00014-18-1-2659 and N00014-18-1-2624). The authors thank A. Esposito for artistic contributions.

Author information

Authors and Affiliations



U.R. conceived this project. U.R., A.V., E.P., H.W., S.S. and T.J.M. made substantial contributions to the design and implementation of the work and wrote the manuscript.

Corresponding author

Correspondence to Todd J. Martínez.

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Competing interests

The authors declare no competing interests.

Additional information

Peer review information Nature Computational Science thanks Jan Jensen and the other, anonymous, reviewer(s) for their contribution to the peer review of this work. Fernando Chirigati was the primary editor on this article and managed its editorial process and peer review in collaboration with the rest of the editorial team.

Publisher’s note Springer Nature remains neutral with regard to jurisdictional claims in published maps and institutional affiliations.

Supplementary information

Supplementary Information

Supplementary Note, Fig. 1 and Tables 1,2

Supplementary Data 1

Database of chemical words used to train ChemVox speech recognition

Supplementary Video 1

Introductory video tutorial on ChemVox

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Raucci, U., Valentini, A., Pieri, E. et al. Voice-controlled quantum chemistry. Nat Comput Sci 1, 42–45 (2021).

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