10 datasets found

The dataset used in this paper is the MCG dataset, which is a collection of molecular graphs.

The ESOL and Freesol datasets are used for training and evaluating 3D-extended GCNs.

The dataset used in the paper is a molecule graph dataset, which is used for molecule property prediction and generation tasks.

The Mutagenicity dataset contains 4,337 molecule graphs labeled as mutagenic or non-mutagenic in S. typhimurium.

ESOL and FreeSolv datasets used for training and evaluating DG-GCN.

The dataset used in this paper is a collection of molecular dynamics trajectories of ten small molecules.

The dataset is used for compound-protein binding affinity prediction, and it contains 1963 compound-protein pairs.

The dataset is used for compound-protein binding affinity prediction, and it contains 218,615 compound-protein pairs.

The dataset used in this paper for regression task on atomization energies of molecules.

A dataset of small molecules for benchmarking molecule generation methods. The dataset consists of fingerprints of the molecules, and the goal is to predict the original...