ersiliaos/eos85a3 repository overview

⁠Octanol/water distribution coefficient

Prediction of octanol/water distribution coefficient (logD at pH 7.4) trained using the Lipophilicity Molecule Net 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)

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

⁠Information

⁠Identifiers

• Ersilia Identifier: eos85a3
• Slug: grover-lipo

⁠Domain

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

⁠Input

• Input: Compound
• Input Dimension: 1

⁠Output

• Output Dimension: 1
• Output Consistency: Fixed
• Interpretation: Predicted logD at pH 7.4

Below are the Output Columns of the model:

⁠Source and Deployment

• Source: Local
• Source Type: External
• DockerHub: https://hub.docker.com/r/ersiliaos/eos85a3⁠
• Docker Architecture: AMD64, ARM64
• S3 Storage: https://ersilia-models-zipped.s3.eu-central-1.amazonaws.com/eos85a3.zip⁠

⁠Resource Consumption

• Model Size (Mb): 1312
• Environment Size (Mb): 2547
• Image Size (Mb): 6516.82

Computational Performance (seconds):

• 10 inputs: 31.03
• 100 inputs: 157.04
• 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 eos85a3

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

# serve the model
ersilia serve eos85a3
# 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!