├── .gitattributes ├── .github └── workflows │ └── publish.yaml ├── .gitignore ├── .pylintrc ├── LICENSE ├── README.md ├── app ├── __init__.py ├── assets │ ├── beaker.svg │ ├── logo.gif │ ├── logo_static.jpg │ └── style.css ├── dash_app.py ├── server.py ├── server_client.py ├── streamlit_app.py └── utils.py ├── assets ├── logo_static.jpg └── trajectory.gif ├── chemeleon ├── __init__.py ├── checkpoints │ └── README.md ├── cli.py ├── config.py ├── constants.py ├── datamodule.py ├── datasets │ ├── __init__.py │ ├── dataset_utils.py │ └── mp_dataset.py ├── modules │ ├── __init__.py │ ├── base_module.py │ ├── chemeleon.py │ ├── cspnet.py │ └── schema.py ├── scripts │ ├── __init__.py │ ├── evaluate.py │ ├── navigate_chemical_system.py │ ├── optimize.py │ ├── sample_prompt.py │ └── sample_target_composition.py ├── text_encoder │ ├── __init__.py │ ├── crystal_clip.py │ └── text_encoder.py ├── utils │ ├── __init__.py │ ├── data_utils.py │ ├── diff_utils.py │ ├── download.py │ └── scatter.py └── visualize.py ├── client.py ├── data └── mp-40 │ ├── data_preparation.ipynb │ ├── generate_text_prompt.py │ ├── mp-api.csv │ ├── mp-created-at.csv │ ├── mp-total.csv │ ├── test.csv │ ├── train.csv │ └── val.csv ├── demo.ipynb ├── requirements.txt ├── run.py ├── run_crystal_clip.py ├── setup.py └── sweep.py /.gitattributes: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/hspark1212/chemeleon/HEAD/.gitattributes -------------------------------------------------------------------------------- /.github/workflows/publish.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/hspark1212/chemeleon/HEAD/.github/workflows/publish.yaml -------------------------------------------------------------------------------- /.gitignore: -------------------------------------------------------------------------------- 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