ZINC

Dataset Card for ZINC Dataset Summary The ZINC dataset is a "curated collection of commercially available chemical compounds prepared especially for virtual screening" (Wikipedia). Supported Tasks and Leaderboards ZINC should be used for molecular property prediction (aiming to predict the constrained solubility of the

Papers using ZINC (10)

A Reinforcement Learning-Driven Transformer GAN for Molecular Generation2025 · 4 citesTransformers for molecular property prediction: Domain adaptation efficiently improves performance2025 · 2 citesPretraining Generative Flow Networks with Inexpensive Rewards for Molecular Graph Generation2025 · 1 citesSubDyve: Subgraph-Driven Dynamic Propagation for Virtual Screening Enhancement Controlling False Positive2025Equivariant Matrix Function Neural Networks2023 · 3 citesExpressivity and Generalization: Fragment-Biases for Molecular GNNs2024 · 3 citesSemi-Supervised Junction Tree Variational Autoencoder for Molecular Property Prediction2022 · 2 citest-SMILES: A Scalable Fragment-based Molecular Representation Framework for De Novo Molecule Generation2023 · 1 citesMachine learning for the prediction of safe and biologically active organophosphorus molecules2023 · 1 citesGeoScatt-GNN: A Geometric Scattering Transform-Based Graph Neural Network Model for Ames Mutagenicity Prediction2024