KANEL: Kolmogorov-Arnold Network Ensemble Learning Enables Early Hit Enrichment in High-Throughput Virtual Screening

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).

Predicting Invoice Dilution in Supply Chain Finance with Leakage Free Two Stage XGBoost, KAN (Kolmogorov Arnold Networks), and Ensemble Models

Invoice or payment dilution is the gap between the approved invoice amount and the actual collection is a significant source of non credit risk and margin loss in supply chain finance. Traditionally, this risk is managed through the buyer's irrevocable payment undertaking (IPU), which commits to full payment without deductions. However, IPUs can hinder supply chain finance adoption, particularly among sub-invested grade buyers. A newer, data-driven methods use real-time dynamic credit limits, projecting dilution for each buyer-supplier pair in real-time. This paper introduces an AI, machine learning framework and evaluates how that can supplement a deterministic algorithm to predict invoice dilution using extensive production dataset across nine key transaction fields.