QuChemPedIA : Quantum Chemistry encycloPed and Intelligence Artificielle.

Invitation code : 3VwMu3-eTCg32

Molecular chemistry is lagging behind in term of open science. Although modelization by quantum mechanics applied to chemistry has become almost mandatory in any major publication, computational raw data is most of the time kept in the labs or destroyed. Furthermore, the software used in this area tend to lack effective quality control and computational details are usually incomplete in the articles and the information may not be reused or reproduced. The first objective of this project is to constitute a large collaborative open platform that will solve and store quantum molecular chemistry results. Original output files will be available to be reused to tackle new chemical studies for different applications. Machine learning and more generally artificial intelligence applied to chemistry data promises to revolutionize this area in the near future, but these methods require a lot of data that this project will be able to provide.

Today, it is impossible for a human to take into account the results, even limited to the most important data, for millions of known molecules. The second objective of this project is to radically change the approach developing artificial intelligence and optimization methods in order to explore efficiently the highly combinatorial molecular space. Generative models aim to provide an artificial assistant, which on the one hand has learned to predict the characteristics of a molecule and estimate its cost of synthesis, and on the other hand is able to browse effectively the molecular space. Generative models would open many perspectives by greatly facilitating the screening of new molecules with many potential applications (energy, medicine, materials, etc.). The bottleneck for our AIs is the computing power needed to verify the properties of the generated molecules.

By supporting this project, you will help chemical researchers around the world by building a unique collection of results. You will also help our AIs to propose much more new targets for the different applications we are addressing than we could do on our own.

Thank you for your help !

Thomas Cauchy (chemist)
Benoit Da Mota (computer scientist)

Project update
Dear crunchers.

The project was developed a few years ago with an intern and a very limited budget. Despite many project submissions, we did not get any funding. Sometimes we are told that our project is too ambitious, sometimes not enough... It is discouraging! The truth is that the public funding of research in France is extremely low.

Our prototype programs are outdated. At the beginning, I struggled with VMs, then security changes in the Linux kernel started to prevent the application from running properly.

Despite everything and thanks to you (thank you!), we are coming to the end of a computing campaign and the integration of the data will take me a lot of time. The project is obviously not finished and we could still submit many calculations. But today the priority is to analyze and valorize what we already have. I'll go through the last calculations that had problems and see if I can resubmit some tasks, but very soon there will be no more WU.

We have made a lot of progress with little funding, we will continue to share our scientific publications with you. Moreover, we are currently finishing writing an article and I can already tell you that we have developed a way to greatly reduce the calculations of unstable molecules.

See you soon
Kind regards,
Benoit
29 Aug 2022, 9:42:32 UTC · Discuss

Presensation of our work
Hello everybody.

In the context of the Molecular Modeling and Drug Discovery (M2D2) talks, organized by the Valence Discovery lab, Thomas Cauchy made a presentation of our work. This video is intended for researchers but Thomas makes, as always, an important effort to popularize the subject. I hope you will enjoy it !

https://www.youtube.com/watch?v=DLaJ529c1ag

Cheers,
Benoit
31 Mar 2022, 9:14:23 UTC · Discuss

New scientific publication
Dear crunchers,

We are very pleased to announce the release of our latest publication associated with the quchempedia project.

Link : https://jcheminf.biomedcentral.com/articles/10.1186/s13321-021-00554-8
The article is freely available. Feel free to have a look at it even if some parts of the article are quite technical and intended for specialists.

The most important is that the results of this article are based on the calculations of this BOINC project!
With the molecules we generated and you calculated, it was possible to probe the vast space of chemistry.
You are mentioned in the acknowledgements but we would like to renew our gratitude to you here.

We have many more projects.

Kindly,
Benoit and Thomas
5 Oct 2021, 8:31:59 UTC · Discuss

Server shutdown for maintenance
Dear members.

For electrical checking reasons (in the whole university), the server must be shut down from tomorrow August 16th for about a week. I hope to be able to restart everything on August 23rd.

Sincerely
Benoit
15 Aug 2021, 20:08:02 UTC · Discuss

Big server failure
Hello everybody.

The server has been offline for 5 days due to a failure on the system disks. With a lot of work, we managed to get the server back online without any data loss. The disk redundancy is back online.

Sorry for the lack of news. The current campaign is still ongoing and we are also working on scientific publications. The health situation gives us a lot of extra work, but we don't give up!

Best regards
Benoit
17 Mar 2021, 14:51:21 UTC · Discuss

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