QuChemPedIA

Message boards : Projects : QuChemPedIA
Message board moderation

To post messages, you must log in.

AuthorMessage
mmonnin

Send message
Joined: 1 Jul 16
Posts: 146
United States
Message 91820 - Posted: 13 Jun 2019, 14:46:18 UTC
Last modified: 13 Jun 2019, 14:46:39 UTC

Some hours showed up on WUProp for a new project called QuChemPedIA. About the most I could find out about it is the GitHub link. Does anyone have more info about it?

https://github.com/bharismendy/QuChemPedIA
ID: 91820 · Report as offensive
Profile adrianxw
Avatar

Send message
Joined: 2 Oct 05
Posts: 308
Denmark
Message 91836 - Posted: 14 Jun 2019, 13:25:16 UTC

Translation from google...

>>>
This project is in the fields of data sciences and artificial intelligence. The goal is to revolutionize the field of quantum chemistry and molecular computing. Molecular chemistry is defined as the study of discrete entities (molecules) and corresponds to the widest community of chemists. Hundreds of millions of molecules are known, usually containing less than a hundred atoms and less than a thousand electrons. The chemical properties of these molecules depend on the position of the electrons, which can be calculated in an approximate way using methods from quantum mechanics. The various calculation parameters define the quality of the method and its cost in time (from a few hours to a few thousand hours per molecule). With the democratization of computational power, computer chemistry has become an essential part of chemistry research.
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. For the chemists, the ambition of this project is to radically change the approach using artificial intelligence and data mining methods in order to more effectively explore the immense combinatorial space of the molecular space.
The project is therefore at the frontier between artificial learning when it comes to predicting the properties of a molecule and combinatorial optimization when we seek to propose new molecules that maximize one or more objectives. The proposed methodology, which combines deep learning and constraint programming to generate molecules, is new to our knowledge and offers remarkable opportunities. Associating a cost function while predicting the synthesis routes makes it possible, for example, to propose molecules that are less costly for the environment, the basis of the green chemistry of tomorrow. The search for new photovoltaic materials is also the first of the applications we are considering.
<<<
Wave upon wave of demented avengers march cheerfully out of obscurity into the dream.
ID: 91836 · Report as offensive
Jim1348

Send message
Joined: 8 Nov 10
Posts: 233
United States
Message 91837 - Posted: 14 Jun 2019, 14:38:00 UTC - in response to Message 91836.  

For the chemists, the ambition of this project is to radically change the approach using artificial intelligence and data mining methods in order to more effectively explore the immense combinatorial space of the molecular space.
From what little I know about AI, it could be well suited to distributed computing. We can do the training calculations in small batches on our machines, and they can use the results on their machines (either CPU or GPU) for the final calculations. I don't have any idea if their science is any good, but the only way to find out is to try it.
ID: 91837 · Report as offensive
mmonnin

Send message
Joined: 1 Jul 16
Posts: 146
United States
Message 91838 - Posted: 14 Jun 2019, 16:53:07 UTC

I've read the google translate.

Another member messaged me saying all the WUProp hours were from the only admin. So it's probably not open for testing yet.
ID: 91838 · Report as offensive
boboviz
Help desk expert

Send message
Joined: 12 Feb 11
Posts: 348
Italy
Message 92249 - Posted: 21 Jul 2019, 13:57:07 UTC - in response to Message 91838.  

So it's probably not open for testing yet.


So, the url of this project is not public?
ID: 92249 · Report as offensive
Dr Who Fan
Avatar

Send message
Joined: 10 May 07
Posts: 505
United States
Message 92256 - Posted: 21 Jul 2019, 21:31:40 UTC - in response to Message 92249.  

I have not found any public link for BOINC yet.
ID: 92256 · Report as offensive
mmonnin

Send message
Joined: 1 Jul 16
Posts: 146
United States
Message 92261 - Posted: 22 Jul 2019, 13:32:00 UTC

The project title at WUProp now includes 'Private'.
ID: 92261 · Report as offensive
Dr Who Fan
Avatar

Send message
Joined: 10 May 07
Posts: 505
United States
Message 92343 - Posted: 31 Jul 2019, 7:19:35 UTC

Found what appears to be the public Project web page: https://quchempedia.univ-angers.fr/athome/

Need VBOX64 to run apps.
Also need INVITATION CODE TO JOIN/REGISTER

APPS:
Platform	                                                   Version         Created                     Average computing
Microsoft Windows running on an AMD x86_64 or Intel EM64T CPU	   0.81 (vbox64)   30 Jul 2019, 18:06:55 UTC   0 GigaFLOPS
Linux running on an AMD x86_64 or Intel EM64T CPU                  0.81 (vbox64)   30 Jul 2019, 18:06:18 UTC   15 GigaFLOPS
Intel 64-bit Mac OS 10.5 or later                                  0.81 (vbox64)   30 Jul 2019, 18:06:32 UTC   0 GigaFLOPS
ID: 92343 · Report as offensive
Jim1348

Send message
Joined: 8 Nov 10
Posts: 233
United States
Message 92345 - Posted: 31 Jul 2019, 13:49:00 UTC - in response to Message 92343.  
Last modified: 31 Jul 2019, 13:55:23 UTC

The goals and methodology look very nice.

I would like to try it out as soon as possible, to check whether it runs better on AMD or Intel (probably Linux better than Windows, but I will check that too). But apparently it used VirtualBox, so there may not be very much difference.
ID: 92345 · Report as offensive
boboviz
Help desk expert

Send message
Joined: 12 Feb 11
Posts: 348
Italy
Message 92353 - Posted: 1 Aug 2019, 21:29:38 UTC - in response to Message 92343.  

Also need INVITATION CODE TO JOIN/REGISTER

Uh, waiting for project to be open
ID: 92353 · Report as offensive
boboviz
Help desk expert

Send message
Joined: 12 Feb 11
Posts: 348
Italy
Message 92373 - Posted: 5 Aug 2019, 15:51:39 UTC - in response to Message 92343.  

Found what appears to be the public Project web page: https://quchempedia.univ-angers.fr/athome/


Site is down...
ID: 92373 · Report as offensive
boboviz
Help desk expert

Send message
Joined: 12 Feb 11
Posts: 348
Italy
Message 92642 - Posted: 30 Aug 2019, 10:03:52 UTC - in response to Message 92373.  
Last modified: 30 Aug 2019, 10:04:11 UTC

Found what appears to be the public Project web page: https://quchempedia.univ-angers.fr/athome/


Site is down...


The site is up (and with work)
But still needs an invitation code to register...
ID: 92642 · Report as offensive
boboviz
Help desk expert

Send message
Joined: 12 Feb 11
Posts: 348
Italy
Message 93038 - Posted: 3 Oct 2019, 14:22:46 UTC

They has opened forums
ID: 93038 · Report as offensive
Jim1348

Send message
Joined: 8 Nov 10
Posts: 233
United States
Message 93039 - Posted: 3 Oct 2019, 14:51:26 UTC - in response to Message 93038.  

I just joined, attached, and downloaded work.
They run on two cores each. Looks good.
ID: 93039 · Report as offensive

Message boards : Projects : QuChemPedIA

Copyright © 2020 University of California. Permission is granted to copy, distribute and/or modify this document under the terms of the GNU Free Documentation License, Version 1.2 or any later version published by the Free Software Foundation.