MoleculeACE

MoleculeACE Dataset Overview The MoleculeACE (Molecule Activity Cliff Estimation) dataset contains bioactivity data for 30 different ChEMBL targets with corresponding protein sequences. This dataset is designed to assess how well molecular machine learning models can handle activity cliffs - pairs of molecules that are

Papers using MoleculeACE (4)

Deep Learning Foundation Models from Classical Molecular Descriptors2025 · 11 citesTabular foundation models for in-context prediction of molecular properties2026Multi-scale Graph Autoregressive Modeling: Molecular Property Prediction via Next Token Prediction2026Contextual Molecule Representation Learning from Chemical Reaction Knowledge2024