Flux and chemistry

Specific Domains Machine Learning
1

Hello everyone,

I am aware that ChemometricsTools.jl is a machine learning library for chemistry (mainly to process chemical data).

Could you help me to find some examples of Flux application in chemistry (and possibly in physics)?

I know this study which is very interesting because it can be extended to the Brusselator in kinetics.

Indeed, I am preparing an introduction to Flux (in French…) and my exploration of the web returns very few results on:
Flux.jl chemistry (or) Flux.jl physics.

Is there any work with Flux that you know of and that is related (for example) to:

  • chemical kinetics for complex reactions (polymerization, explosion, etc.),
  • dynamics of molecular reactions ,
  • transport of non-electrolytes in biological membranes,
  • molecular interactions,
  • statistical thermodynamics,
  • thermodynamics of non-equilibrium processes
  • …

Thank you in advance for your suggestions,
Thierry

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2

An example with chemical kinetics associated with combustion reaction. It couples Neural Ordinary Differential Equations with kinetics data: ChemNODE

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3

You might be interested in this one that I am working on https://github.com/DENG-MIT/CRNN.
In addition, if you are interested in cell signaling, this one also very relevant https://github.com/jiweiqi/CellBox.jl.
Both projects have associated publications that cover the algorithms in great detail.

As for combustion, I am also developing a combustion simulation packages in Julia that links with Flux.jl for scientific machine learning https://github.com/DENG-MIT/Arrhenius.jl.

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4

Good evening Weiqi,

Your work is extremely interesting. I am eagerly browsing the GitHub pages and web links. I hope to interact with you on Julia Discourses if you agree.

Cheers,
Thierry

5

Hi Thierry,

It is great to discuss this topic on Discourse, which will also benefit other community members.

Weiqi

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