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)

Spectral Graph Neural Networks are Incomplete on Graphs with a Simple Spectrum2025Greener GRASS: Enhancing GNNs with Encoding, Rewiring, and Attention2024Equivariant 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 citesAn Unpooling Layer for Graph Generation2022 · 1 citesSelf-Attention in Colors: Another Take on Encoding Graph Structure in Transformers2023 · 1 citesMassive Activations in Graph Neural Networks: Decoding Attention for Domain-Dependent Interpretability2024GeoScatt-GNN: A Geometric Scattering Transform-Based Graph Neural Network Model for Ames Mutagenicity Prediction2024Connectivity-Guided Sparsification of 2-FWL GNNs: Preserving Full Expressivity with Improved Efficiency2025