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.vscode
.vscode
 
 
dataset
dataset
 
 
figures
figures
 
 
log
log
 
 
model
model
 
 
reference
reference
 
 
utils
utils
 
 
vis
vis
 
 
.gitignore
.gitignore
 
 
AE_pretrain.py
AE_pretrain.py
 
 
Project_Machine_Learning.pdf
Project_Machine_Learning.pdf
 
 
README.md
README.md
 
 
build_AE.py
build_AE.py
 
 
build_structure.py
build_structure.py
 
 
build_task2.py
build_task2.py
 
 
foo.py
foo.py
 
 
pdf.png
pdf.png
 
 
prod_to_temp.pkl
prod_to_temp.pkl
 
 
ptt.png
ptt.png
 
 
requirements.txt
requirements.txt
 
 
task1_ae.py
task1_ae.py
 
 
task1_baseline.py
task1_baseline.py
 
 
task1_data.zip
task1_data.zip
 
 
task1_datagen.log
task1_datagen.log
 
 
task2_baseline.py
task2_baseline.py
 
 
task3.py
task3.py
 
 
temp_to_prod.pkl
temp_to_prod.pkl
 
 
temp_vs_prod.png
temp_vs_prod.png
 
 
ttp.png
ttp.png
 
 

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ML_retrosynthesis

Author: Zhang Junming, Huang Zhengxiang, Yernur

  • task1
  • task2
  • task3

0. Environment

create ./resources and ./checkpoint download dataset and other resources from jbox, put them into ./resources unzip ./task1_data.zip into ./resources run the following command.

python build_structure.py

1. More: Contact us

elliott-z [at] sjtu.edu.cn

huangzhengxiang [at] sjtu.edu.cn

yeshan112358 [at] sjtu.edu.cn

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