liuganghuggingface/demodiff_downstream

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Paper: Graph Diffusion Transformers are In-Context Molecular Designers Code: https://github.com/liugangcode/DemoDiff

DemoDiff Downstream Context Data

This dataset contains context data for the DemoDiff project, a diffusion-based molecular foundation model for in-context inverse molecular design. It provides contextual examples to guide molecular generation, enabling few-shot molecular design across diverse chemical tasks without task-specific fine-tuning.

Structure

Each task is organized as a separate folder in the repository root:

tasks/
├── Albuterol_Similarity/
│   ├── positive.csv
│   ├── medium.csv
│   └── negative.csv
├── Amlodipine_MPO/
│   ├── positive.csv
│   ├── medium.csv
│   └── negative.csv
└── ... (other tasks)