ZINC

Dataset Information
Modalities
Interactive
Introduced
2012
License
Homepage

Overview

ZINC is a free database of commercially-available compounds for virtual screening. ZINC contains over 230 million purchasable compounds in ready-to-dock, 3D formats. ZINC also contains over 750 million purchasable compounds that can be searched for analogs.

Source: ZINC15
Image Source: https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.5b00559

Variants: ZINC, ZINC 100k, ZINC-500k, ZINC-full

Associated Benchmarks

This dataset is used in 2 benchmarks:

Recent Benchmark Submissions

Task Model Paper Date
Graph Regression BoP From Primes to Paths: Enabling … 2024-11-17
Graph Regression NeuralWalker Learning Long Range Dependencies on … 2024-06-05
Graph Regression CKGCN CKGConv: General Graph Convolution with … 2024-04-21
Graph Regression ESA + rings + NodeRWSE + EdgeRWSE An end-to-end attention-based approach for … 2024-02-16
Graph Regression TIGT Topology-Informed Graph Transformer 2024-02-03
Graph Regression EIGENFORMER Graph Transformers without Positional Encodings 2024-01-31
Graph Regression Graph-JEPA Graph-level Representation Learning with Joint-Embedding … 2023-09-27
Graph Regression PIN Weisfeiler and Lehman Go Paths: … 2023-08-13
Graph Regression CIN++ CIN++: Enhancing Topological Message Passing 2023-06-06
Graph Regression CIN++-500k CIN++: Enhancing Topological Message Passing 2023-06-06
Graph Regression CIN++-small CIN++: Enhancing Topological Message Passing 2023-06-06
Graph Regression N2-GNN Extending the Design Space of … 2023-06-05
Graph Regression GRIT Graph Inductive Biases in Transformers … 2023-05-27
Graph Regression PDF Towards Better Graph Representation Learning … 2023-05-10
Graph Regression CSA Self-Attention in Colors: Another Take … 2023-04-21
Graph Regression GraphMLPMixer A Generalization of ViT/MLP-Mixer to … 2022-12-27
Graph Regression GPS Recipe for a General, Powerful, … 2022-05-25
Graph Regression GINE Recipe for a General, Powerful, … 2022-05-25
Graph Regression CIN Weisfeiler and Lehman Go Cellular: … 2021-06-23
Graph Regression CIN-small Weisfeiler and Lehman Go Cellular: … 2021-06-23

Research Papers

Recent papers with results on this dataset: