Across essential drug discovery tasks - including molecular optimization, ADMET property prediction, retrosynthesis, drug-target activity prediction, and functional group reasoning - the resulting model achieves near specialist-level performance and, in the majority of settings, surpasses larger models, while remaining...
Maksim Kuznetsov, Z. Miftahutdinov, Shayakhmetov Rim et al.· arXiv.org· 1 citation
The URSA (Utilitarian RetroSynthesis Assessment) evaluation framework is introduced that provides the opportunity to benchmark the synthetic routes not only from a formal perspective, such as convergence to commercially available starting materials, but also from a chemical plausibility perspective, mimicking the way e...
B. Zagribelnyy, Ivan D. Ilin, N. Bondarev et al.· arXiv.org· 0 citations
This work introduces Top-K prompting as a robust training and inference paradigm to better capture diverse, plausible reaction predictions and establishes Top-K, plausibility-aware training as a practical new direction for robust future LLM-based synthesis planning.
B. Zagribelnyy, Ivan D. Ilin, N. Bondarev et al.· 1 citation
We use cookies to run the site and, with your consent, for analytics and to show ads.
See our Cookie Policy.
