ersiliaos/eos8451 repository overview

⁠Water solubility

Prediction of water solubility data (log solubility in mols per litre) for common organic small molecules. trained using the Molecule Net ESOL dataset. This model has been trained using the GROVER transformer (see eos7w6n or grover-embedding for a detail of the molecular featurization step with GROVER). GROVER predictions consistently outperformed other state-of-the-art methods benchmark datasets from MoleculeNet⁠.

This model was incorporated on 2022-07-19.Last packaged on 2026-07-06.

⁠Information

⁠Identifiers

• Ersilia Identifier: eos8451
• Slug: grover-esol

⁠Domain

• Task: Annotation
• Subtask: Property calculation or prediction
• Biomedical Area: ADMET
• Target Organism: Any
• Tags: Solubility, ADME, LogS, Chemical graph model

⁠Input

• Input: Compound
• Input Dimension: 1

⁠Output

• Output Dimension: 1
• Output Consistency: Fixed
• Interpretation: Log Solubility (Mols/Litre)

Below are the Output Columns of the model:

⁠Source and Deployment

• Source: Local
• Source Type: External
• DockerHub: https://hub.docker.com/r/ersiliaos/eos8451⁠
• Docker Architecture: AMD64, ARM64
• S3 Storage: https://ersilia-models-zipped.s3.eu-central-1.amazonaws.com/eos8451.zip⁠

⁠Resource Consumption

• Model Size (Mb): 1417
• Environment Size (Mb): 2404
• Image Size (Mb): 6694.82

Computational Performance (seconds):

• 10 inputs: 31.13
• 100 inputs: 158.07
• 10000 inputs: -1

⁠References

• Source Code: https://github.com/tencent-ailab/grover⁠
• Publication: https://doi.org/10.48550/arXiv.2007.02835⁠
• Publication Type: Preprint
• Publication Year: 2020
• Ersilia Contributor: Amna-28⁠

⁠License

This package is licensed under a GPL-3.0⁠ license. The model contained within this package is licensed under a MIT⁠ license.

Notice: Ersilia grants access to models as is, directly from the original authors, please refer to the original code repository and/or publication if you use the model in your research.

⁠Use

To use this model locally, you need to have the Ersilia CLI⁠ installed. The model can be fetched using the following command:

# fetch model from the Ersilia Model Hub
ersilia fetch eos8451

Then, you can serve, run and close the model as follows:

# serve the model
ersilia serve eos8451
# generate an example file
ersilia example -n 3 -f my_input.csv
# run the model
ersilia run -i my_input.csv -o my_output.csv
# close the model
ersilia close

⁠About Ersilia

The Ersilia Open Source Initiative⁠ is a tech non-profit organization fueling sustainable research in the Global South. Please cite⁠ the Ersilia Model Hub if you've found this model to be useful. Always let us know⁠ if you experience any issues while trying to run it. If you want to contribute to our mission, consider donating⁠ to Ersilia!