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Add stratosampler to Machine Learning libraries - #79

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rubbs14:add-stratosampler
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Add stratosampler to Machine Learning libraries#79
rubbs14 wants to merge 1 commit into
hsiaoyi0504:masterfrom
rubbs14:add-stratosampler

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@rubbs14 rubbs14 commented Apr 29, 2026

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Addition

Adds stratosampler to the Machine Learning section.

stratosampler is a Python library for stratified molecular dataset splitting for QSAR model development. It stratifies across multiple molecular properties simultaneously (LogP, MW, TPSA, etc.) so train and test sets each represent the full property distribution of the dataset — rather than a random slice of it. It also supports scaffold-aware mode to prevent analogue leakage.

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