Weights and Biases (wandb) integration

JoshRackers commented 4 months ago

I'm wondering if there are plans to integrate Weights and Biases for tracking experiments. I don't imagine this would be a difficult feature to add since W&B is already directly integrated into Lightning. Is it possible to add this in physicsml or would this need to go in molflux?

wardhaddadin1 commented 4 months ago

Hello! Thanks for reaching out.

If it's the logging to WandB you're looking for, then this should work out of the box by specifying the WandbLogger in the trainer config as

trainer = {
    "logger": {
        "name": "WandbLogger",
        "config": {
            **kwargs
        }
    }
}

since it's available here in molflux (and yes you're right, these sort of things would go in molflux).

The artefact tracking/etc.. is not currently supported (since it would have to be explicitly done in the code).

For a less intrusive solution, we recommend DVC which is an excellent open source package for tracking experiments and pipelines. We've found it very good for experimentation. Soon, we might have some examples of how to use DVC with the molflux ecosystem so keep an eye out!

Best, Ward

JoshRackers commented 4 months ago

This worked for W&B! Thanks

On Mon, Feb 12, 2024 at 2:02 PM Ward Haddadin @.***> wrote:

Closed #15 https://github.com/Exscientia/physicsml/issues/15 as completed.

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Exscientia / physicsml

Weights and Biases (wandb) integration #15