Pinned Repositories
LocalRetro
Retrosynthesis prediction for organic molecules with LocalRetro
LocalTransform
Predicting Organic Reactivity with LocalTransform
ChemSearchDQN
Chemical DQN used for learning real world dataset
Luck-talent-or-vision
A simple python reproduction and modification of the 2022 Ig Nobel Prize for Economics "Which Is More Important: Talent or Luck?"
MCdropout-CYP450Classifcation
Use Monte-Carlo dropout to quantify the uncertainty and excludes the uncertain prediction against CYP450 inhibition dataset.
mcs_sim
A structural molecular similarity metric based on fast MCS estimation
PeptideTempVAE
Coupling softmax with temperature factor on VAE to design anti-microbial peptides (AMPs).
BR-SAScore
Building-block and reaction-aware SAScore
LocalMapper
Precise reaction atom-to-atom mapping with LocalMapper
MechFinder
Finding organic reaction mechanism with reaction and mechanistic templates
shuan4638's Repositories
shuan4638/Luck-talent-or-vision
A simple python reproduction and modification of the 2022 Ig Nobel Prize for Economics "Which Is More Important: Talent or Luck?"
shuan4638/mcs_sim
A structural molecular similarity metric based on fast MCS estimation
shuan4638/MCdropout-CYP450Classifcation
Use Monte-Carlo dropout to quantify the uncertainty and excludes the uncertain prediction against CYP450 inhibition dataset.
shuan4638/ChemSearchDQN
Chemical DQN used for learning real world dataset
shuan4638/PeptideTempVAE
Coupling softmax with temperature factor on VAE to design anti-microbial peptides (AMPs).
shuan4638/Fingerprint-Passing-nerial-network-FPNN-
Use embedded Morgan Fingerprints to build message passing neural network for molecule property prediction.
shuan4638/LocalDiff
A LocalRetro-like DNN for activation energy prediction for AMSG member training
shuan4638/pBERT-DTI
shuan4638/dgl_tutorial
DGL tutorial for ML4Chemistry beginners
shuan4638/zai-zai-checker
在再糾察隊
shuan4638/RetroComposer
shuan4638/shuan4638
Config files for my GitHub profile.
shuan4638/shuan4638.github.io
shuan4638/ubuntu-Nginx
Anaconda-Cron-Git-Jupyter-Nginx-Physionet-Service-Vim-Zsh
shuan4638/Yuanger
shuan4638/yuangerinterview