AI RESEARCH
A Comparative Study of QSPR Methods on a Unique Multitask PAMPA dataset
arXiv CS.LG
•
ArXi:2605.00508v1 Announce Type: new We present a unique, multitask dataset comprising 143 drug and drug candidate molecules, each evaluated on in vitro, parallel artificial-membrane permeability assays (PAMPA) using six different model membranes. Using this resource, we systematically assess the effectiveness of various molecular descriptors and regression models in predicting passive membrane permeability. The studied models range from simple linear regression to a modern pre-trained transformer architecture.