ersiliaos/eos55vx repository overview

⁠CoCoGraph Formula-Preserving Generation

Generates 100 new, chemically valid molecules that share the exact atomic composition of an input compound, using a constrained graph diffusion process trained on 2.25 million molecules from PubChem, ChEMBL, ZINC and NIST. Validity is guaranteed by design rather than learned, since every diffusion step swaps bonds while preserving atom valences. In a blind test, 121 organic chemistry experts correctly distinguished generated from real molecules only 62% of the time. Training and inference are restricted to molecules of 5-70 total atoms, hydrogens included.

This model was incorporated on 2026-08-28.Last packaged on 2026-08-31.

⁠Information

⁠Identifiers

• Ersilia Identifier: eos55vx
• Slug: cocograph-formula

⁠Domain

• Task: Sampling
• Subtask: Generation
• Biomedical Area: Any
• Target Organism: Any
• Tags: Compound generation, Chemical graph model

⁠Input

• Input: Compound
• Input Dimension: 1

⁠Output

• Output Dimension: 100
• Output Consistency: Variable
• Interpretation: 100 newly generated molecules sharing the input compounds exact molecular formula and valid chemical structure.

Below are the Output Columns of the model:

10 of 100 columns are shown

⁠Source and Deployment

• Source: Local
• Source Type: External
• DockerHub: https://hub.docker.com/r/ersiliaos/eos55vx⁠
• Docker Architecture: AMD64
• S3 Storage: https://ersilia-models-zipped.s3.eu-central-1.amazonaws.com/eos55vx.zip⁠

⁠Resource Consumption

• Model Size (Mb): 52
• Environment Size (Mb): 1759
• Image Size (Mb): 1872.67

Computational Performance (seconds):

• 10 inputs: 662.71
• 100 inputs: -1
• 10000 inputs: -1

⁠References

• Source Code: https://doi.org/10.5281/zenodo.18940151⁠
• Publication: https://doi.org/10.1038/s42256-026-01229-5⁠
• Publication Type: Peer reviewed
• 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 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 eos55vx

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

# serve the model
ersilia serve eos55vx
# 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!