Shuan Chen (@shuan4638)
github

shuan4638

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Top repositories

1

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?"
Jupyter Notebook
28
star
2

mcs_sim

A structural molecular similarity metric based on fast MCS estimation
Jupyter Notebook
7
star
3

MCdropout-CYP450Classifcation

Use Monte-Carlo dropout to quantify the uncertainty and excludes the uncertain prediction against CYP450 inhibition dataset.
Jupyter Notebook
6
star
4

ChemSearchDQN

Chemical DQN used for learning real world dataset
Python
4
star
5

PeptideTempVAE

Coupling softmax with temperature factor on VAE to design anti-microbial peptides (AMPs).
Python
4
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6

Fingerprint-Passing-nerial-network-FPNN-

Use embedded Morgan Fingerprints to build message passing neural network for molecule property prediction.
Python
3
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7

pBERT-DTI

Jupyter Notebook
2
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8

LocalDiff

A LocalRetro-like DNN for activation energy prediction for AMSG member training
Jupyter Notebook
2
star
9

zai-zai-checker

εœ¨ε†η³Ύε―ŸιšŠ
Python
1
star
10

dgl_tutorial

DGL tutorial for ML4Chemistry beginners
Jupyter Notebook
1
star