QuChemPedIA Scientific publication and news

[Newshound]

Dear Crunchers.
Thank you very much for your help.

I am pleased to announce the publication of our latest open access article describing EvoMol, our opensource molecule generator.

EvoMol: a flexible and interpretable evolutionary algorithm for unbiased de novo molecular generation The objective of this work is to design a molecular generator capable of exploring known as well as unfamiliar areas of the chemical space.
Our method must be flexible to adapt to very different problems. Therefore, it has to be able to work with or without the influence of prior data and knowledge. Moreover, regardless of the success, it should be as interpretable as possible to allow for diagnosis and improvement.
We propose here a new open source generation method using an evolutionary algorithm to sequentially build molecular graphs. It is independent of starting data and can generate totally unseen compounds. To be able to search a large part of the chemical space, we define an original set of 7 generic mutations close to the atomic level.
Our method achieves excellent performances and even records on the QED, penalised logP, SAscore, CLscore as well as the set of goal-directed functions defined in GuacaMol. To demonstrate its flexibility, we tackle a very different objective issued from the organic molecular materials domain. We show that EvoMol can generate sets of optimised molecules having high energy HOMO or low energy LUMO, starting only from methane. We can also set constraints on a synthesizability score and structural features. Finally, the interpretability of EvoMol allows for the visualisation of its exploration process as a chemically relevant tree.

You can find for free the full article :
https://www.researchgate.net/publication/344326849_EvoMol_a_flexible_and_interpretable_evolutionary_algorithm_for_unbiased_de_novo_molecular_generation
or here :
https://jcheminf.biomedcentral.com/articles/10.1186/s13321-020-00458-z

You can help us a little bit more by visiting these pages to give us visibility and you can also share on your teams forums and/or social websites like tweeter.(@b_damota)

We have been working for some time now on the following article. It will deal in particular with the calculations you have made since the beginning of the project. The result will be an open access dataset. While we are writing this article we are also working on the next parts. Without divulging, I can only tell you that your calculations will help us to propose a unique tool that is particularly useful for chemists. We will of course keep you informed! Currently, two campaigns are in progress and do not concern the work mentioned above. The "nwchem long" units and the new "nwchem" with tasks with prefix "CL9" will also bring new results for articles probably end of 2021 or 2022.

Kindly
Benoit

Source: https://quchempedia.univ-angers.fr/atho ... php?id=122