AstraZeneca - Molecular AI

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47 repositories

maize-contrib
Public
Contributed and additional nodes for maize
Python
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Apache License 2.0
•9•21•3•0•Updated Feb 18, 2026Feb 18, 2026
maize
Public
A graph-based workflow manager for computational chemistry pipelines
Python
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Apache License 2.0
•6•70•6•0•Updated Feb 18, 2026Feb 18, 2026
route-distances
Public archive
Tools and routines to calculate distances between synthesis routes and to cluster them.
cheminformatics clustering astrazeneca
Python
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MIT License
•6•28•0•1•Updated Feb 11, 2026Feb 11, 2026
pysmilesutils
Public archive
Utilities for working with SMILES based encodings of molecules for deep learning (PyTorch oriented)
Python
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Apache License 2.0
•17•83•0•1•Updated Feb 11, 2026Feb 11, 2026
aizynthtrain
Public archive
Tools to train synthesis prediction models
Python
•
Apache License 2.0
•12•29•3•0•Updated Feb 11, 2026Feb 11, 2026
Chemformer
Public archive
Python
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Apache License 2.0
•52•284•9•2•Updated Feb 11, 2026Feb 11, 2026
reaction_utils
Public
Utilities for working with datasets of chemical reactions, reaction templates and template extraction.
Python
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Apache License 2.0
•19•90•1•1•Updated Feb 9, 2026Feb 9, 2026
PepINVENT
Public
Python
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Apache License 2.0
•7•62•5•0•Updated Jan 23, 2026Jan 23, 2026
REINVENT4
Public
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
reinforcement-learning ai deep-learning chemistry cheminformatics ml neural-networks drug-discovery transfer-learning drug-design
Python
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Apache License 2.0
•198•689•2•1•Updated Jan 21, 2026Jan 21, 2026
multiaiz
Public
Multi-target synthesis planning with AiZynthFinder
Python
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MIT License
•1•1•0•0•Updated Jan 16, 2026Jan 16, 2026
aizynthfinder
Public
A tool for retrosynthetic planning
cheminformatics neural-networks monte-carlo-tree-search chemical-reactions astrazeneca reaction-informatics
Python
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MIT License
•167•789•4•7•Updated Dec 9, 2025Dec 9, 2025
smartsrx
Public
The home of the SMARTS-RX project
Python
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Apache License 2.0
•2•20•2•0•Updated Nov 14, 2025Nov 14, 2025
QSARtuna
Public
Jupyter Notebook
•4•12•0•0•Updated Nov 13, 2025Nov 13, 2025
thianthrenation_prediction
Public
Hybrid QM/ML workflow for predicting the reaction outcome of aromatic C-H thianthrenation reactions
Python
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Apache License 2.0
•0•2•1•0•Updated Sep 18, 2025Sep 18, 2025
nnaa_synthesizability
Public
Jupyter Notebook
•
Apache License 2.0
•0•4•0•0•Updated Aug 22, 2025Aug 22, 2025
aizynthmodels
Public
Repository for training, evaluating and using synthesis prediction models
Python
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Apache License 2.0
•1•12•1•0•Updated Aug 13, 2025Aug 13, 2025
precedent_finder
Public
Python
•
Apache License 2.0
•0•2•0•0•Updated Aug 13, 2025Aug 13, 2025
uq4dd
Public
UQ4DD: Uncertainty Quantification for Drug Discovery
deep-learning drug-discovery uncertainty-quantification probability-calibration molecular-property-prediction
Python
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Apache License 2.0
•2•17•0•0•Updated Aug 4, 2025Aug 4, 2025
Reinvent
Public archive
reinforcement-learning cheminformatics neural-networks transfer-learning denovo-design astrazeneca
Python
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Apache License 2.0
•112•369•1•0•Updated May 24, 2025May 24, 2025
SMILES-RL
Public archive
Python
•
Apache License 2.0
•6•19•0•0•Updated May 15, 2025May 15, 2025
TorchMMFF94
Public
Python
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Apache License 2.0
•0•11•0•0•Updated Apr 17, 2025Apr 17, 2025
reaction-graph-link-prediction
Public
Python
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Apache License 2.0
•3•16•0•0•Updated Sep 30, 2024Sep 30, 2024
exahustive_search_mol2mol
Public
Python
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Apache License 2.0
•2•14•0•0•Updated Sep 27, 2024Sep 27, 2024
PaRoutes
Public
Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.
Python
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Apache License 2.0
•12•85•0•0•Updated Aug 5, 2024Aug 5, 2024
reinforcement-learning-active-learning
Public
Python
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Apache License 2.0
•1•13•0•0•Updated Apr 15, 2024Apr 15, 2024
transformer_rl
Public
Evaluation of Reinforcement Learning in Transformer-based Molecular Design
Python
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Apache License 2.0
•1•10•0•0•Updated Mar 11, 2024Mar 11, 2024
reinvent-scoring
Public archive
Python
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Apache License 2.0
•18•11•0•0•Updated Jun 13, 2023Jun 13, 2023
MMP_project
Public archive
Code for paper
machine-learning drug-design qsar matched-molecular-pair non-additive-effects qsar-models
Jupyter Notebook
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Apache License 2.0
•1•5•0•0•Updated Mar 17, 2023Mar 17, 2023
reinvent-scoring-gpflow
Public archive
Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".
Python
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Apache License 2.0
•0•1•0•0•Updated Mar 17, 2023Mar 17, 2023
reinvent-hitl
Public archive
Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".
Python
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Apache License 2.0
•7•23•0•0•Updated Mar 17, 2023Mar 17, 2023