Molecular Machine Learning

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12 repositories

activeML-navigation-of-condensate-phases
Public
Python
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GNU General Public License v3.0
•0•0•0•0•Updated Feb 4, 2025Feb 4, 2025
fantasticSMILESaugmentation
Public
Novel ways of augmenting SMILES for generative deep learning
Python
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MIT License
•0•2•0•0•Updated Jan 20, 2025Jan 20, 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•1•0•0•Updated Jan 16, 2025Jan 16, 2025
peptidy
Public
Python
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MIT License
•0•25•0•0•Updated Jan 8, 2025Jan 8, 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
•2•7•0•0•Updated Sep 11, 2024Sep 11, 2024
traversing_chem_space
Public
Python
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MIT License
•5•21•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
•6•67•0•0•Updated Aug 1, 2024Aug 1, 2024
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•2•0•0•Updated Aug 1, 2024Aug 1, 2024
Nano_Particles_Active_Learning
Public
Python
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MIT License
•0•3•0•0•Updated May 29, 2024May 29, 2024
MoleculeACE
Public
A tool for evaluating the predictive performance on activity cliff compounds of machine learning models
Python
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MIT License
•20•174•0•0•Updated Apr 10, 2024Apr 10, 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