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sustainable-processes / summit

Optimising chemical reactions using machine learning
https://gosummit.readthedocs.io/en/latest/
MIT License
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Sweep: Emulator should not be retrained on initialization #243

Open marcosfelt opened 1 year ago

marcosfelt commented 1 year ago

ExperimentalEmulator should not be retrained on reinitialization (see summit/benchmarks/experimental_emulator.py). See:

https://github.com/sustainable-processes/summit/blob/8b987dee789eeb6e7e87184e935425330e2501f5/summit/benchmarks/experimental_emulator.py#L308-L317

sweep-ai[bot] commented 1 year ago

Hey @marcosfelt,

I've started working on this issue. The plan is to modify the train method in the ExperimentalEmulator class to check if the emulator has already been trained. If it has, we'll skip the retraining process.

Give me a minute!

Some code snippets I looked at (click to expand). If some file is missing from here, you can mention the path in the ticket description. https://github.com/sustainable-processes/summit/blob/8b987dee789eeb6e7e87184e935425330e2501f5/summit/run.py#L98-L124 https://github.com/sustainable-processes/summit/blob/8b987dee789eeb6e7e87184e935425330e2501f5/summit/tests/test_runner.py#L120-L162 https://github.com/sustainable-processes/summit/blob/8b987dee789eeb6e7e87184e935425330e2501f5/experiments/cn_benchmark/test_cn_experiment_MO.py#L50-L74 https://github.com/sustainable-processes/summit/blob/8b987dee789eeb6e7e87184e935425330e2501f5/experiments/snar_benchmark/test_snar_experiment.py#L90-L132 https://github.com/sustainable-processes/summit/blob/8b987dee789eeb6e7e87184e935425330e2501f5/summit/tests/test_runner.py#L17-L90

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