7 citations · 12 across the 8 of their papers we have counts for
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cs.LG2024★ 1 cited
Molecular Topological Profile (MOLTOP) -- Simple and Strong Baseline for Molecular Graph Classification
Jakub Adamczyk, Wojciech Czech
We revisit the effectiveness of topological descriptors for molecular graph classification and design a simple, yet strong baseline. We demonstrate that a simple approach to featur…
cs.SE2024★ 2 cited
Scikit-fingerprints: easy and efficient computation of molecular fingerprints in Python
Jakub Adamczyk, Piotr Ludynia
In this work, we present scikit-fingerprints, a Python package for computation of molecular fingerprints for applications in chemoinformatics. Our library offers an industry-standa…
q-bio.QM2024★ 1 cited
ApisTox: a new benchmark dataset for the classification of small molecules toxicity on honey bees
Jakub Adamczyk, Jakub Poziemski, Pawel Siedlecki
The global decline in bee populations poses significant risks to agriculture, biodiversity, and environmental stability. To bridge the gap in existing data, we introduce ApisTox, a…