Improving ADMET prediction with descriptor augmentation of Mol2Vec embeddings
Roman Stratiichuk, Nazar Shevchuk, Roman Kyrylenko, Volodymyr Vozniak, Ihor Koleiev, Taras Voitsitskyi, Sasha Korogodski, Zakhar Ostrovsky, Ivan Khropachov, Valerii Vasylevskyi, Vladyslav Husak, Sergiy A. Starosyla, Semen O. Yesylevskyy, Alan Nafiiev
This paper improves ADMET prediction by augmenting Mol2Vec embeddings with classical descriptors and feature selection, achieving top results on 10 of 16 TDC benchmarks.
bioRxiv · Jul 14, 2025 · PreprintBioinformatics