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PaulWAyers avatar PaulWAyers commented on August 23, 2024

I'm not sure it is worth adding. I'd put this as an issue and lean towards example notebooks using other packages with DiverseSelector or to compare with DiverseSelector, rather than rewriting/appropriating the methods.

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FanwangM avatar FanwangM commented on August 23, 2024

This makes sense. Thank you.

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FanwangM avatar FanwangM commented on August 23, 2024

Can you also try to add https://chemfp.readthedocs.io/en/chemfp-4x/chemfp_diversity.html?highlight=%20MaxMin#heapsweep-picker in our algorithm performance profiling when selecting molecules from the dataset? Thank you. @Shania99

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PaulWAyers avatar PaulWAyers commented on August 23, 2024

From the reading here, it seems that heapsweep is slower than maxmin and usually used only when you want to find all equivalent guesses. It's fine to profile against it, but since it's even slower than maxmin (and that behavior is already known), I'm not sure why to include it.

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FanwangM avatar FanwangM commented on August 23, 2024

We don't have a plan to include this implementation for now. But maybe we can mention it in the manuscript.

Thanks to your suggestions, we are not going to benchmark it. Thanks for the advice.

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FanwangM avatar FanwangM commented on August 23, 2024

Given the fact we don't have a plan to include this, I am going to close this issue for now.

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