Integration of machine learning into molecular simulations

Moderators: Site Moderators, FAHC Science Team

Post Reply
JimF
Posts: 646
Joined: Thu Jan 21, 2010 2:03 pm

Integration of machine learning into molecular simulations

Post by JimF »

NNP/MM is a hybrid simulation method combining neural network potentials (NNP) and molecular mechanics (MM). NNP can model the molecular interactions more accurately than the conventional force fields in MM, but it still is not as fast as MM. Thus, only the important part of a molecular system is simulated with NNP, while the rest part is using MM.
http://www.gpugrid.net/forum_thread.php?id=5305


(1) Is this relevant to Folding?

(2) Will it be incorporated in some future OpenMM version?
toTOW
Site Moderator
Posts: 6037
Joined: Sun Dec 02, 2007 10:38 am
Location: Bordeaux, France
Contact:

Re: Integration of machine learning into molecular simulatio

Post by toTOW »

I got an answer from Chodera Lab ...
Alex Payne wrote:The short answer is that, yes, people in the Chodera lab have definitely looking into some of these methods, but the implementation into F@h I don't know about.
And two related publications :

Teaching free energy calculations to learn from experimental data

Towards chemical accuracy for alchemical free energy calculations with hybrid physics-based machine learning / molecular mechanics potentials
Folding@Home beta tester since 2002. Folding Forum moderator since July 2008.

FAH-Addict : latest news, tests and reviews about Folding@Home project.

Image
toTOW
Site Moderator
Posts: 6037
Joined: Sun Dec 02, 2007 10:38 am
Location: Bordeaux, France
Contact:

Re: Integration of machine learning into molecular simulatio

Post by toTOW »

John Chodera wrote:We are working on it! Once OpenMM 8 is released, we will be able to integrate NNP/MM (or QML/MM, whatever you want to call it) into core22! We’re just working out the final packaging / library issues right now. Practically speaking, it’s just a matter of pulling in the plugins to the core22 build once we’ve released OpenMM 8 and friends. So yes, it’s on our roadmap, coming shortly after OpenMM 8 release.
Folding@Home beta tester since 2002. Folding Forum moderator since July 2008.

FAH-Addict : latest news, tests and reviews about Folding@Home project.

Image
Post Reply