Molecular Machine Learning

All

17 repositories

DNA-origami-stability-prediction
Public
Python
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MIT License
•0•0•0•0•Updated Jul 7, 2025Jul 7, 2025
fantasticSMILESaugmentation
Public
Novel ways of augmenting SMILES for generative deep learning
Python
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MIT License
•0•4•0•0•Updated Jun 24, 2025Jun 24, 2025
deep-cocrystal
Public
The official codebase of the paper "Deep Supramolecular Language Processing for Co-crystal Prediction"
deep-learning chemistry cheminformatics drug-discovery convolutional-neural-networks smiles-strings
PureBasic
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Other
•0•5•0•0•Updated Jun 21, 2025Jun 21, 2025
fragSMILES4reaction
Public
Jupyter Notebook
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MIT License
•0•0•0•0•Updated Jun 13, 2025Jun 13, 2025
peptidy
Public
The official codebase of peptidy, a peptide processing tool for machine learning.
machine-learning deep-learning drug-discovery peptides
Python
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MIT License
•2•31•0•0•Updated Apr 25, 2025Apr 25, 2025
14-3-3-bindsite
Public
Python
•0•0•0•0•Updated Apr 17, 2025Apr 17, 2025
activeML-navigation-of-condensate-phases
Public
Python
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MIT License
•0•0•0•0•Updated Apr 10, 2025Apr 10, 2025
JointMolecularModel
Public
Using a joint AE and property prediction model to estimate OOD molecules and quantify uncertainty
Python
•0•6•0•0•Updated Apr 7, 2025Apr 7, 2025
chemical-language-processing-for-bioactivity-prediction
Public
The official codebase for the paper "A Hitchhiker's Guide to Deep Chemical Language Processing for Bioactivity Prediction"
deep-learning guide drug-discovery selfies smiles-strings bioactivity-prediction
Python
•3•10•0•0•Updated Mar 26, 2025Mar 26, 2025
RUSH
Public
Jupyter Notebook
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BSD 3-Clause "New" or "Revised" License
•0•12•0•0•Updated Feb 20, 2025Feb 20, 2025
MoleculeACE
Public
A tool for evaluating the predictive performance on activity cliff compounds of machine learning models
Python
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MIT License
•25•187•2•0•Updated Feb 15, 2025Feb 15, 2025
jungle-of-generative-drug-discovery
Public
The official codebase of the paper "The Jungle of Generative Drug Discovery: Traps, Treasures, and Ways Out""
deep-learning chemistry cheminformatics evaluation drug-discovery de-novo-drug-design
Python
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MIT License
•0•3•0•0•Updated Jan 16, 2025Jan 16, 2025
traversing_chem_space
Public
Python
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MIT License
•5•24•0•0•Updated Aug 18, 2024Aug 18, 2024
s4-for-de-novo-drug-design
Public
The official codebase of the paper "Chemical language modeling with structured state space sequence models"
deep-learning chemistry cheminformatics s4 state-space-models smiles-strings de-novo-drug-design chemical-language-models
HTML
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MIT License
•7•79•0•0•Updated Aug 1, 2024Aug 1, 2024
Nano_Particles_Active_Learning
Public
Python
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MIT License
•0•4•0•0•Updated May 29, 2024May 29, 2024
de-novo-design-with-lstm
Public
Python
•0•1•0•0•Updated Jan 31, 2024Jan 31, 2024
BME_data_analysis
Public
CSS
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MIT License
•0•0•0•0•Updated Jun 2, 2023Jun 2, 2023