# Flux and chemistry

**URL:** <https://discourse.julialang.org/t/flux-and-chemistry/59742>\
**Category:** Machine Learning\
**Created:** [April 21, 2021, 3:43pm UTC](https://discourse.julialang.org/t/flux-and-chemistry/59742 "2021-04-21T15:43:36Z")\
**Posts on this page:** 5\
**Page:** 1

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**Author:** ![aquarelleX332](https://sea2.discourse-cdn.com/julialang/user_avatar/discourse.julialang.org/aquarellex332/32/21048_2.png) [@aquarelleX332](https://discourse.julialang.org/u/aquarelleX332)\
**Post date:** [April 21, 2021, 3:43pm UTC](https://discourse.julialang.org/t/flux-and-chemistry/59742/1 "2021-04-21T15:43:36Z")

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Hello everyone,

I am aware that [ChemometricsTools.jl](https://github.com/caseykneale/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](https://julialang.org/blog/2019/01/fluxdiffeq/) 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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**Author:** ![aquarelleX332](https://sea2.discourse-cdn.com/julialang/user_avatar/discourse.julialang.org/aquarellex332/32/21048_2.png) [@aquarelleX332](https://discourse.julialang.org/u/aquarelleX332)\
**Post date:** [April 24, 2021, 4:32pm UTC](https://discourse.julialang.org/t/flux-and-chemistry/59742/2 "2021-04-24T16:32:24Z")

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An example with chemical kinetics associated with combustion reaction. It couples Neural Ordinary Differential Equations with kinetics data: [ChemNODE](https://www.preprints.org/manuscript/202012.0275/v2)

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**Author:** ![weiqi](https://sea2.discourse-cdn.com/julialang/user_avatar/discourse.julialang.org/weiqi/32/22148_2.png) [@weiqi](https://discourse.julialang.org/u/weiqi)\
**Post date:** [April 26, 2021, 8:14pm UTC](https://discourse.julialang.org/t/flux-and-chemistry/59742/3 "2021-04-26T20:14:55Z")

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You might be interested in this one that I am working on [https://github.com/DENG-MIT/CRNN](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](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](https://github.com/DENG-MIT/Arrhenius.jl).

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**Author:** ![aquarelleX332](https://sea2.discourse-cdn.com/julialang/user_avatar/discourse.julialang.org/aquarellex332/32/21048_2.png) [@aquarelleX332](https://discourse.julialang.org/u/aquarelleX332)\
**Post date:** [April 26, 2021, 10:33pm UTC](https://discourse.julialang.org/t/flux-and-chemistry/59742/4 "2021-04-26T22:33:47Z")

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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

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**Author:** ![weiqi](https://sea2.discourse-cdn.com/julialang/user_avatar/discourse.julialang.org/weiqi/32/22148_2.png) [@weiqi](https://discourse.julialang.org/u/weiqi)\
**Post date:** [April 26, 2021, 10:42pm UTC](https://discourse.julialang.org/t/flux-and-chemistry/59742/5 "2021-04-26T22:42:02Z")

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Hi Thierry,

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

Weiqi