ersiliaos/eos1ltv repository overview

⁠SIMG Chemical Embeddings

Chemical Representation and Interaction Discovery with Stereoelectronics-Infused Molecular Graphs. This work introduces a novel approach to infusing quantum-chemical-rich information into molecular graphs via stereoelectronic effects.

This model was incorporated on 2026-09-07.Last packaged on 2026-09-15.

⁠Information

⁠Identifiers

• Ersilia Identifier: eos1ltv
• Slug: simg-chemical-embeddings

⁠Domain

• Task: Representation
• Subtask: Featurization
• Biomedical Area: Any
• Target Organism: Any
• Tags: Embedding

⁠Input

• Input: Compound
• Input Dimension: 1

⁠Output

• Output Dimension: 128
• Output Consistency: Fixed
• Interpretation: The output of this template model should be interpreted like this.

Below are the Output Columns of the model:

10 of 128 columns are shown

⁠Source and Deployment

• Source: Local
• Source Type: External
• DockerHub: https://hub.docker.com/r/ersiliaos/eos1ltv⁠
• Docker Architecture: AMD64
• S3 Storage: https://ersilia-models-zipped.s3.eu-central-1.amazonaws.com/eos1ltv.zip⁠

⁠Resource Consumption

• Model Size (Mb): 21
• Environment Size (Mb): 1630
• Image Size (Mb): 1725.48

Computational Performance (seconds):

• 10 inputs: 33.02
• 100 inputs: 253.29
• 10000 inputs: -1

⁠References

• Source Code: https://github.com/gomesgroup/simg⁠
• Publication: https://doi.org/10.1038/s42256-025-01031-9⁠
• Publication Type: Peer reviewed
• Publication Year: 2025
• Ersilia Contributor: SoufianeAatab⁠

⁠License

This package is licensed under a GPL-3.0⁠ license. The model contained within this package is licensed under a CC-BY-4.0⁠ 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 eos1ltv

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

# serve the model
ersilia serve eos1ltv
# 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!