shuan4638/ChemSearchDQN

Stars
4
Rank 3,304,323 (Top 66 %)
Language
Python
License
MIT License
Created over 4 years ago
Updated about 4 years ago

shuan4638/ChemSearchDQN

shuan4638

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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?"

Jupyter Notebook

mcs_sim

A structural molecular similarity metric based on fast MCS estimation

Jupyter Notebook

MCdropout-CYP450Classifcation

Use Monte-Carlo dropout to quantify the uncertainty and excludes the uncertain prediction against CYP450 inhibition dataset.

Jupyter Notebook

PeptideTempVAE

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

Fingerprint-Passing-nerial-network-FPNN-

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

pBERT-DTI

Jupyter Notebook

LocalDiff

A LocalRetro-like DNN for activation energy prediction for AMSG member training

Jupyter Notebook

zai-zai-checker

在再糾察隊

dgl_tutorial

DGL tutorial for ML4Chemistry beginners

Jupyter Notebook