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1.
Khasanova, D. & Tetko, I.: Benchmarking explainable AI methods for toxicophore detection and toxicity prediction. Digit. Discov. 5, 2547–2559 (2026)
2.
Tetko, I.V. & Clevert, D.A.*: Introduction to ‘AI in drug discovery at ICANN2025’. Digit. Discov., DOI: 10.1039/d6dd90045c (2026)
3.
Krüger, F. ; Österbacka, N.* ; Kabeshov, M.* ; Engkvist, O.* & Tetko, I.V.: MolEncoder: Towards optimal masked language modeling for molecules. Digit. Discov. 4, 3552-3566 (2025)
4.
Torren Peraire, P. et al.: Models Matter: The impact of single-step retrosynthesis on synthesis planning. Digit. Discov. 3:558 (2024)