An Alcohol? What Are the Chances! Knowledge-Based and Probabilistic Models in Chemistry Using PyMC3 by Hessam Mehr & Dario Caramelli

Talk Abstract

We have used PyMC3 to formulate an explainable probabilistic model of chemical reactivity. This probabilistic model combines the intuitive concepts of high school chemistry with the computer’s ability to store and reason about large datasets. We use our model in the lab, where it guides a robot chemist towards “interesting” experiments that might lead to the discovery of new reactions.


Hessam Mehr

Hessam Mehr is a research associate in the Cronin group at the University of Glasgow’s School of Chemistry. He works with an interdisciplinary group of scientists and engineers to build robots and teach them how to do chemistry. Since he joined the group in 2018, Hessam’s main focus has been the integration of probabilistic reasoning with chemical robotics and discovery.

Dario Caramelli

Dario Caramelli is a research associate in the Cronin group at the University of Glasgow. His research involves building and programming of autonomous robots for reaction discovery as well as the development of algorithms for chemical space modelling and data processing. Dario obtained a Master degree in Organic chemistry in Rome (2015) and a PhD in the Cronin group (2019).

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1 Like

Thanks for the talk - very interesting and exciting area of research! I would love to know more about the actually model but I am not able to find the code - would be great if you could share.

BTW, I did my PhD in University of Glasgow :slight_smile: I was in Psychology (Hillhead street just next to the library).


@junpenglao Thanks for the kind words. We have a manuscript in preparation based on the model, which I hope will be out sometime next year. In the meantime I’m afraid we won’t be able to release the code.

Good to hear from a Glasgow Uni graduate — I’m sure I’ve walked past your old department many times! Hope you don’t miss Glasgow too badly.