On a new dataset of 143 molecules with permeability measured across six PAMPA membranes, expert physico-chemical descriptors outperform deep learning representations for prediction under limited sample sizes.
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A Comparative Study of QSPR Methods on a Unique Multitask PAMPA dataset
On a new dataset of 143 molecules with permeability measured across six PAMPA membranes, expert physico-chemical descriptors outperform deep learning representations for prediction under limited sample sizes.