Commit History

  1. Update README.md to reflect project name change from TestSpace to DCM-Net and add a demo link for the equivariant neural network.

    667c136
  2. Refactor app.py to improve user experience by updating SMILES input display, enhancing error handling for invalid inputs, and refining the layout for displaying DCM layers. Adjusted slider label for clarity and ensured consistent rendering dimensions for 3D models.

    f3e14a9
  3. Enhance DCM-Net functionality in app.py by integrating support for multiple DCM layers, updating the rendering of 3D models, and improving the user interface with sliders and buttons. Extend dcm_app.py to create and load models for DCM-3 and DCM-4, and adjust weight loading to accommodate additional models. Update requirements.txt to include new dependencies for molecule visualization.

    d8bf97a
  4. Update weight loading in dcm_app.py to support both JSON and pickle formats, enhancing flexibility in data handling.

    ef1fe5f
  5. Refactor weight loading in dcm_app.py to use JSON instead of pickle, adding a new function for restoring arrays from loaded data.

    0b9d81c
  6. Refactor weight loading in dcm_app.py to use pickle for parameter files, replacing pandas with a dedicated function for loading dictionaries.

    543d14b
  7. Enhance DCM evaluation by adding normalization for batch inputs and updating the evaluation function to accept a variable number of DCMs; include print statement for results in app.py.

    100bebf
  8. Refactor app.py to integrate DCM functionality and streamline molecule visualization; update requirements.txt to include plotnine and correct dcmnet repository URL.

    88cd151
  9. Update binary parameter files for best models and DCM variants

    77fe6f0

  1. .

    fc2a7e5
  2. .

    949746a
  3. .

    52c9ab4
  4. .

    b3fbae8
  5. .

    37127b0
  6. .

    ed60b36
  7. .

    9ecc2fe
  8. .

    43fdd4d
  9. .

    7eb2af5
  10. .

    9483e9e
  11. .

    a06b2d0
  12. .

    e9ae383
  13. .

    6a46cbe
  14. .

    b8a68c2
  15. .

    7bf8bf0
  16. .

    0cef615
  17. .

    e0fa269
  18. .

    3bc70f1
  19. .

    01eac72
  20. .

    c8b0bc8
  21. .

    15f9c7b
  22. .

    920b8d5
  23. .

    b3226b4
  24. .

    b4d9ff9
  25. .

    13967af
  26. .

    e65baf8
  27. .

    684fecf
  28. loading weights

    136d978
  29. testing github package

    b303f65
  30. github in requirements.txt

    947b680
  31. removed github link

    789bdbf
  32. jaxeq

    4dcc7be
  33. updated test app

    245457d
  34. Add requirements

    36f61c8
  35. Add application file

    3dfe804
  36. initial commit

    Verified signature
    9f6ba02