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ModelZoo
Uni-Fold_pytorch
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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.


## 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


### 精度
### 精度
无
无
## 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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