Rong2020 - Grover-qm8: Prediction of the electronic spectra and excited state energy of small molecules.

ABSTRACT:

This model has been trained using the GROVER embedding with the QM8 dataset from Molecule Net, where the electronic properties have been calculated by multiple quantum mechanic methods.

Model Type: Molecular properties prediction ML model.
Model Relevance: Predicts electronic spectra and excited state energy of small molecules.
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/eos3xip

SUBMITTER: Zainab Ashimiyu-Abdusalam 

PROVIDER: MODEL2406040002 | biostudies-other |

SECONDARY ACCESSION(S): 10.48550/arXiv.2007.02835

REPOSITORIES: biostudies-other