Flux and chemistry

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

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You might be interested in this one that I am working on GitHub - DENG-MIT/CRNN: Chemical Reaction Neural Network.
In addition, if you are interested in cell signaling, this one also very relevant GitHub - jiweiqi/CellBox.jl: CellBox in Julia.
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 GitHub - DENG-MIT/Arrhenius.jl: Combustion Kinetic Modeling Software 2.0.

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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

Hi Thierry,

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

Weiqi

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