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The algorithm was configured with 100 decision trees and a random seed of 42 to ensure reproducibility. Feature importance was quantified by the mean decrease in Gini impurity ( Gemayel et al., 2024 ) ...
We benchmark on the community-standard Dalke NN dataset (1,000 high-similarity ChEMBL pairs) — the same dataset widely used by RDKit, CDK, and the academic MCS literature. Identical SMILES input, same ...
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