22 citations · 37 across the 7 of their papers we have counts for
3 papers · 1 filter
The Geometry of Activity Cliffs: Representation Dependence and Multi-Scale Characterization of Activity Landscapes
Pawel Dabrowski-Tumanski, Bartosz Topolski, Dariusz Plewczynski +1
Activity cliffs, structurally similar compounds with large potency differences, are widely treated as intrinsic features of chemical datasets. We argue that apart from target biolo…
An explainable hypothesis-driven approach to Drug-Induced Liver Injury with HADES
Maciej Wisniewski, Bartosz Topolski, Pawel Dabrowski-Tumanski +2
Drug-induced liver injury (DILI) remains a leading cause of late-stage clinical trial attrition. However, existing computational predictors primarily rely on binary classification,…
Bolek: A Multimodal Language Model for Molecular Reasoning
Frederic Grabowski, Jacek Szczerbiński, Maciej Jaśkowski +4
Molecular property models increasingly support high-stakes drug-discovery decisions, but their outputs are often difficult to audit: classical predictors return scores without rati…