YangLing0818 / IRDiff

[ICML 2024] Interaction-based Retrieval-augmented Diffusion Models for Protein-specific 3D Molecule Generation

Interaction-based Retrieval-augmented Diffusion Models for Protein-specific 3D Molecule Generation (ICML 2024)

Official implementation for our ICML 2024 paper - Interaction-based Retrieval-augmented Diffusion Models for Protein-specific 3D Molecule Generation. We will release all the codes and checkpoints within one month.

Data and Preparation

The data preparation follows IPDiff.

Training, Sampling and Evaluation (to be released within one month)

Results

Citation

@inproceedings{
    huang2024interactionbased,
    title={Interaction-based Retrieval-augmented Diffusion Models for Protein-specific 3D Molecule Generation},
    author={Zhilin Huang and Ling Yang and Xiangxin Zhou and Chujun Qin and Yijie Yu and Xiawu Zheng and Zikun Zhou and Wentao Zhang and Yu Wang and Wenming Yang},
    booktitle={International Conference on Machine Learning},
    year={2024},
}