8 datasets found

A dataset of 6868 molecules from the QM7b dataset that contains only CHNO atoms.

The H2O dataset is acquired in indoor settings in which the subjects interact with objects using both of their hands. It includes more than 570K RGB-D frames and 933 trimmed...

The dataset used in the paper for machine learning and excited-state molecular dynamics.

The dataset used in the paper for machine learning and excited-state molecular dynamics.

Multifidelity dataset for quantum chemical properties of diverse molecules

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

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

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...