7 datasets found

Multifidelity dataset for quantum chemical properties of diverse molecules

PCQM4M is a quantum chemistry dataset originally curated under the PubChemQC project.

A dataset of 120,000 geometries from the WS22 database, sampled to 15,000 geometries for each molecule.

A diverse collection of multifidelity QC properties for 9 molecules, calculated at 5 different fidelities.

The Quantum Chemistry dataset contains 7165 molecules. Each molecule is represented by the Coulomb (energy) matrix and its atomization energy.

The dataset used in the paper is a set of molecular systems for which the authors investigate the convergence of deep variational Monte Carlo (VMC) approaches to the fixed-node...

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...