Rong2020 - Grover-QM7: Atomization energy prediction of small molecules.

ABSTRACT:

This model has been trained using the GROVER embedding with the QM7 dataset from MoleculeNet, a subset of GDB13 containing all molecules up to 23 atoms (7 heavy atoms + C, S, O, N). This dataset contains the computed atomization energy of 7165 molecules.

Model Type: Molecular properties prediction ML model.
Model Relevance: Predicts the atomization energy of a molecule.
Model Encoded by: Amna Ali (Ersilia)
Metadata Submitted in BioModels by: Zainab Ashimiyu-Abdusalam

Implementation of this model code by Ersilia is available here:
https://github.com/ersilia-os/eos6o0z

SUBMITTER: Zainab Ashimiyu-Abdusalam 

PROVIDER: MODEL2406040003 | biostudies-other |

SECONDARY ACCESSION(S): 10.48550/arXiv.2007.02835

REPOSITORIES: biostudies-other