Improved GNNs for Log Prediction by Transferring Knowledge from Low-Fidelity Data.

The -octanol/buffer solution distribution coefficient at pH = 7.4 (log ) is an indicator of lipophilicity, and it influences a wide variety of absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties and druggability of compounds. In log  prediction, graph neural networks (GNNs) can uncover subtle structure-property relationships (SPRs) by automatically extracting features from molecular graphs that facilitate the learning of SPRs, but their performances are often limited by the small size of available datasets.