QuChemPedIA Scientific publication and new WUs

[Newshound]

Dear crunchers.

First of all, thank you very much for your help and for your interest in our research.

We are proud to announce the imminent publication of our work on the generation of molecules with AI. You can already read the first draft here : https://www.researchsquare.com/article/rs-36676/v1. It's a raw version with almost no formatting. We have a more polished version that should come out in few weeks. The article will be in open access, the molecule generator in open source and the data in open data. Open Science!

Our exploration of chemical space continues and we have just generated more than 2.5 million small molecules. I know that some people are waiting eagerly for the return of the short WU and here they are! As before, many calculations will be considered invalid because of unstable molecules, but this is the price for unbiased cartography of the chemical space. The first results are very encouraging and we hope that these 2.5 million new molecules will help to provide extremely useful tools for many chemists.

Sincerly
Benoit

Source: https://quchempedia.univ-angers.fr/atho ... php?id=105