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# Uni-Fold # Uni-Fold
## 论文 ## 论文
`Uni-Fold: An Open-Source Platform for Developing Protein Folding Models beyond AlphaFold`
- https://www.biorxiv.org/content/biorxiv/early/2022/08/06/2022.08.04.502811.full.pdf
Uni-Fold: An Open-Source Platform for Developing Protein Folding Models beyond AlphaFold
https://www.biorxiv.org/content/biorxiv/early/2022/08/06/2022.08.04.502811.full.pdf
## 模型结构 ## 模型结构
模型核心是一个基于Transformer架构的神经网络,包括两个主要组件:Sequence to Sequence Model和Structure Model,这两个组件通过迭代训练进行优化,以提高其预测准确性。 模型核心是一个基于Transformer架构的神经网络,包括两个主要组件:Sequence to Sequence Model和Structure Model,这两个组件通过迭代训练进行优化,以提高其预测准确性。
...@@ -15,7 +15,6 @@ https://www.biorxiv.org/content/biorxiv/early/2022/08/06/2022.08.04.502811.full. ...@@ -15,7 +15,6 @@ https://www.biorxiv.org/content/biorxiv/early/2022/08/06/2022.08.04.502811.full.
![img](./alphafold2_1.png) ![img](./alphafold2_1.png)
## 环境配置 ## 环境配置
提供[光源](https://www.sourcefind.cn/#/service-details)拉取的训练的docker镜像: 提供[光源](https://www.sourcefind.cn/#/service-details)拉取的训练的docker镜像:
``` ```
...@@ -24,7 +23,9 @@ docker run -it -v /path/your_code_data/:/path/your_code_data/ --shm-size=32G --p ...@@ -24,7 +23,9 @@ docker run -it -v /path/your_code_data/:/path/your_code_data/ --shm-size=32G --p
cd /root/Uni-Fold-main cd /root/Uni-Fold-main
``` ```
安装requirement.txt中的工具,镜像中已经安装好,加载方式 安装requirement.txt中的工具,镜像中已经安装好,加载方式
``` ```
export PATH=/root/software/hmmer/bin${PATH:+:${PATH}} export PATH=/root/software/hmmer/bin${PATH:+:${PATH}}
...@@ -34,55 +35,57 @@ export PATH=/root/software/kalign/bin${PATH:+:${PATH}} ...@@ -34,55 +35,57 @@ export PATH=/root/software/kalign/bin${PATH:+:${PATH}}
export LD_LIBRARY_PATH=/root/software/hh-suite-master/lib${LD_LIBRARY_PATH:+:${LD_LIBRARY_PATH}} export LD_LIBRARY_PATH=/root/software/hh-suite-master/lib${LD_LIBRARY_PATH:+:${LD_LIBRARY_PATH}}
``` ```
## 数据集 ## 数据集
推荐使用AlphaFold2中的开源数据集,包括BFD、MGnify、PDB70、Uniclust、Uniref90等,数据集大小约2.62TB。数据集格式如下: 推荐使用[AlphaFold2](http://113.200.138.88:18080/aidatasets/project-dependency/alphafold)中的开源数据集,包括BFD、MGnify、PDB70、Uniclust、Uniref90等,数据集大小约2.62TB。数据集格式如下:
``` ```
$DOWNLOAD_DIR/ $DOWNLOAD_DIR/
bfd/ bfd/
bfd_metaclust_clu_complete_id30_c90_final_seq.sorted_opt_hhm.ffindex bfd_metaclust_clu_complete_id30_c90_final_seq.sorted_opt_hhm.ffindex
bfd_metaclust_clu_complete_id30_c90_final_seq.sorted_opt_hhm.ffdata bfd_metaclust_clu_complete_id30_c90_final_seq.sorted_opt_hhm.ffdata
bfd_metaclust_clu_complete_id30_c90_final_seq.sorted_opt_cs219.ffindex bfd_metaclust_clu_complete_id30_c90_final_seq.sorted_opt_cs219.ffindex
... ...
mgnify/ mgnify/
mgy_clusters_2022_05.fa mgy_clusters_2022_05.fa
params/ params/
params_model_1.npz params_model_1.npz
params_model_2.npz params_model_2.npz
params_model_3.npz params_model_3.npz
... ...
pdb70/ pdb70/
pdb_filter.dat pdb_filter.dat
pdb70_hhm.ffindex pdb70_hhm.ffindex
pdb70_hhm.ffdata pdb70_hhm.ffdata
... ...
pdb_mmcif/ pdb_mmcif/
mmcif_files/ mmcif_files/
100d.cif 100d.cif
101d.cif 101d.cif
101m.cif 101m.cif
... ...
obsolete.dat obsolete.dat
pdb_seqres/ pdb_seqres/
pdb_seqres.txt pdb_seqres.txt
small_bfd/ small_bfd/
bfd-first_non_consensus_sequences.fasta bfd-first_non_consensus_sequences.fasta
uniref30/ uniref30/
UniRef30_2021_03_hhm.ffindex UniRef30_2021_03_hhm.ffindex
UniRef30_2021_03_hhm.ffdata UniRef30_2021_03_hhm.ffdata
UniRef30_2021_03_cs219.ffindex UniRef30_2021_03_cs219.ffindex
... ...
uniprot/ uniprot/
uniprot.fasta uniprot.fasta
uniref90/ uniref90/
uniref90.fasta uniref90.fasta
``` ```
此处提供了一个脚本download_all_data.sh用于下载使用的数据集和模型文件: 此处提供了一个脚本download_all_data.sh用于下载使用的数据集和模型文件:
``` ```
bash scripts/download/download_all_data.sh /path/to/database/directory bash scripts/download/download_all_data.sh /path/to/database/directory
``` ```
## 推理 ## 推理
### 安装 ### 安装
#### 安装Uni-Core-main(如使用镜像,则无需再次安装) #### 安装Uni-Core-main(如使用镜像,则无需再次安装)
``` ```
...@@ -92,35 +95,38 @@ export CUDA_HOME=/opt/dtk-22.04.2 ...@@ -92,35 +95,38 @@ export CUDA_HOME=/opt/dtk-22.04.2
python3 setup.py install python3 setup.py install
``` ```
#### 安装Uni-Fold-main(如使用镜像,则无需再次安装) #### 安装Uni-Fold-main(如使用镜像,则无需再次安装)
``` ```
pip install -e . pip install -e .
``` ```
### 多卡测试 ### 多卡测试
#### 多聚体参考脚本,需要根据实际情况修改路径配置 #### 多聚体参考脚本,需要根据实际情况修改路径配置
``` ```
sh run_multimer.sh sh run_multimer.sh
``` ```
#### 单聚体参考脚本,需要根据实际情况修改路径配置 #### 单聚体参考脚本,需要根据实际情况修改路径配置
``` ```
sh run_monomer.sh sh run_monomer.sh
``` ```
## result ## result
![img](./result_pdb.png) ![img](./result_pdb.png)
### 精度 ### 精度
## 应用场景
## 应用场景
### 算法类别 ### 算法类别
蛋白质结构预测 蛋白质结构预测
### 热点应用行业 ### 热点应用行业
医疗,科研,教育 医疗,科研,教育
## 源码仓库及问题反馈 ## 源码仓库及问题反馈
* https://developer.hpccube.com/codes/modelzoo/uni-fold - https://developer.hpccube.com/codes/modelzoo/uni-fold
## 参考资料 ## 参考资料
* https://github.com/dptech-corp/Uni-Fold - https://github.com/dptech-corp/Uni-Fold
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