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.
conda env create -f irdiff.yaml
conda activate irdiffThe data preparation follows IPDiff. For more details, please refer to the repository of TargetDiff.
./pretrained_models./srcconda activate irdiff
python train.pypython sample_split.py --start_index 0 --end_index 99 --batch_size 25python eval_split.py --eval_start_index 0 --eval_end_index 99python cal_metrics_from_pt.py
@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},
}
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