ersiliaos/eos3pu0 repository overview

⁠Enamine Liquid Stock Similarity

Retrieves the 100 nearest neighbours of a query molecule in the Enamine Liquid Stock collection, a set of 2,492,445 screening compounds indexed by Ersilia. Three learned embeddings are searched independently, namely CLAMP for bioactivity, SAND for 3D shape and Mol-JEPA for predicted biological context, and their rankings are fused into one list. Ersilia built the search with LazySim, which indexes each embedding with turbovec 4-bit quantization.

This model was incorporated on 2026-10-27. Last packaged on 2026-10-30.

⁠Information

⁠Identifiers

• Ersilia Identifier: eos3pu0
• Slug: liquid-stock-similarity

⁠Domain

• Task: Sampling
• Subtask: Similarity search
• Biomedical Area: Any
• Target Organism: Any
• Tags: Similarity, Embedding

⁠Input

• Input: Compound
• Input Dimension: 1

⁠Output

• Output Dimension: 100
• Output Consistency: Fixed
• Interpretation: The 100 closest compounds in the Enamine Liquid Stock collection, fused across the CLAMP, SAND and Mol-JEPA rankings.

Below are the Output Columns of the model:

10 of 100 columns are shown

⁠Source and Deployment

• Source: Local
• Source Type: Internal
• DockerHub: https://hub.docker.com/r/ersiliaos/eos3pu0⁠
• Docker Architecture: AMD64, ARM64
• S3 Storage: https://ersilia-models-zipped.s3.eu-central-1.amazonaws.com/eos3pu0.zip⁠

⁠Resource Consumption

• Model Size (Mb): 2771
• Environment Size (Mb): 588
• Image Size (Mb): 3290.43

Computational Performance (seconds):

• 10 inputs: 31.79
• 100 inputs: 35.15
• 10000 inputs: 951.26

⁠References

• Source Code: https://github.com/ersilia-os/lazy-sim⁠
• Publication: https://github.com/ersilia-os/lazy-sim⁠
• Publication Type: Other
• Publication Year: 2026
• Ersilia Contributor: arnaucoma24⁠

⁠License

This package is licensed under a GPL-3.0⁠ license. The model contained within this package is licensed under a Non-commercial⁠ 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 eos3pu0

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

# serve the model
ersilia serve eos3pu0
# 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!