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Add aev_mean model parameter #32

Merged
merged 1 commit into from
Oct 29, 2024
Merged

Add aev_mean model parameter #32

merged 1 commit into from
Oct 29, 2024

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kzinovjev
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Adds an optional parameter that provides mean values for each AEV feature to be subtracted before using in GPR (normalizes each feature to have a mean of zero). Seems to improve predictions for system-specific models.

@lohedges
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Interesting. Nice that such a simple change can make a difference.

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@lohedges lohedges left a comment

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Nice, thanks for this!

@lohedges lohedges merged commit 53049aa into chemle:main Oct 29, 2024
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@kzinovjev kzinovjev deleted the aev-tweaks branch November 2, 2024 15:50
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2 participants