Machine learning models of chemical bioactivity are increasingly used for prioritizing a small number of compounds in virtual screening libraries for experimental follow-up. In these applications, assessing model accuracy by early hit enrichment such as Positive Predicted Value (PPV) calculated for top N hits (PPV@N) is more appropriate and actionable than traditional global metrics such as AUC. We present KANEL, an ensemble workflow that combines interpretable Kolmogorov-Arnold Networks (KANs) with XGBoost, random forest, and multilayer perceptron models trained on complementary molecular representations (LillyMol descriptors, RDKit-derived descriptors, and Morgan fingerprints). Across five public PubChem BioAssay datasets (AIDs 485314, 485341, 504466, 624202, and 651820), Optuna-optimized weighted ensembles consistently outperformed the best single model in PPV@128 by 0.06-0.12

Molecular Property Prediction (MPP) is a critical task in computational drug discovery, aimed at identifying molecules with desirable pharmacological and ADMET (absorption, distribution, metabolism, excretion, and toxicity) properties. Machine learning models have been widely used in this fast-growing field, with two types of models being commonly employed: traditional non-deep models and deep models.

Finding new drugs is getting harder and harder. One of the hopes of drug discovery is to use machine learning models to predict molecular properties.

In recent years, deep neural networks (DNNs) have witnessed extensive applications, and protecting their intellectual property (IP) is thus crucial. As a noninvasive way for model IP protection, model fingerprinting has become popular.

SSL based on persistent homology (PH), a mathematical tool for modeling topological features of data that persist across multiple scales.

The Tanimoto coefficient is commonly used to measure the similarity between molecules represented as discrete fingerprints, either as a distance metric or a positive definite kernel.

Neural Information Processing Systems http://nips.cc/