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23 repositories

intro-to-chemical-language-modelling
Public
Jupyter Notebook
•
MIT License
•0•0•0•0•Updated Apr 24, 2026Apr 24, 2026
molforge
Public
A configurable pipeline for molecular data processing, curation, and conformer generation
Python
•1•4•0•0•Updated Mar 3, 2026Mar 3, 2026
JointMolecularModel
Public
Using a joint AE and property prediction model to estimate OOD molecules and quantify uncertainty
Python
•1•15•1•0•Updated Mar 2, 2026Mar 2, 2026
ChemLint
Public
A molecular machine learning MCP server that enables LLMs to handle molecular data
Python
•
MIT License
•6•21•0•0•Updated Feb 25, 2026Feb 25, 2026
MolFaith
Public
MolFaith is a benchmark for evaluating the faithfulness of feature-attribution methods in molecular machine learning.
Jupyter Notebook
•
MIT License
•0•7•0•0•Updated Jan 28, 2026Jan 28, 2026
self-driving-lab-for-coacervate-property-optimization
Public
Self-Driving Laboratory for Multicomponent Coacervate Property Optimization
Python
•
MIT License
•0•0•0•0•Updated Jan 19, 2026Jan 19, 2026
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
deep-learning chemistry cheminformatics evaluation drug-discovery de-novo-drug-design
Python
•
MIT License
•1•4•0•0•Updated Jan 19, 2026Jan 19, 2026
molbox
Public
A molecular database system built on Parquet for storing molecules with multiple conformers and properties
Python
•1•3•0•0•Updated Nov 28, 2025Nov 28, 2025
DNA-origami-stability-prediction
Public
Predicting DNA origami stability in physiological media using experimentally validated data and machine learning.
Python
•
MIT License
•0•0•0•0•Updated Oct 1, 2025Oct 1, 2025
activeML-navigation-of-condensate-phases
Public
Automated navigation of condensate phase behavior, focusing on phase boundaries, with active machine learning.
Python
•
MIT License
•1•3•0•0•Updated Sep 29, 2025Sep 29, 2025
fragSMILES4reaction
Public
The official codebase for the reproducible experiments of the paper "Enhancing deep chemical reaction prediction with advanced chirality and fragment representa…
deep-learning rxn chemical-language-models
deep-learning rxn chemical-language-models
Python
•
MIT License
•0•0•0•0•Updated Aug 29, 2025Aug 29, 2025
fantasticSMILESaugmentation
Public
Novel ways of augmenting SMILES for generative deep learning
Python
•
MIT License
•0•5•0•0•Updated Aug 1, 2025Aug 1, 2025
deep-cocrystal
Public
The official codebase of the paper "Deep Supramolecular Language Processing for Co-crystal Prediction"
deep-learning chemistry cheminformatics
deep-learning chemistry cheminformatics drug-discovery convolutional-neural-networks smiles-strings
PureBasic
•
Other
•0•7•0•0•Updated Jun 21, 2025Jun 21, 2025
peptidy
Public
The official codebase of peptidy, a peptide processing tool for machine learning.
machine-learning deep-learning drug-discovery
machine-learning deep-learning drug-discovery peptides
Python
•
MIT License
•2•36•0•0•Updated Apr 25, 2025Apr 25, 2025
14-3-3-bindsite
Public
Python
•1•0•0•0•Updated Apr 17, 2025Apr 17, 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
deep-learning guide drug-discovery selfies smiles-strings bioactivity-prediction
Python
•3•11•0•0•Updated Mar 26, 2025Mar 26, 2025
RUSH
Public
Official implementation of RuSH (Scaffold Hopping with Generative Reinforcement Learning). Includes ScaffoldFinder algorithm for 2D decoration identification, 3…
Jupyter Notebook
•
BSD 3-Clause "New" or "Revised" License
•0•21•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
•
MIT License
•26•209•3•0•Updated Feb 15, 2025Feb 15, 2025
traversing_chem_space
Public
Small molecules discovery with different active deep learning strategies. Codebase for the paper: "Traversing chemical space with active deep learning for low-d…
Python
•
MIT License
•7•27•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
deep-learning chemistry cheminformatics s4 state-space-models smiles-strings de-novo-drug-design chemical-language-models
HTML
•
MIT License
•8•88•0•1•Updated Aug 1, 2024Aug 1, 2024
Nano_Particles_Active_Learning
Public
Formulating Nanoparticles with Bayesian active learning. Codebase for the paper "Machine learning-guided high throughput nanoparticle design" (Digital Discovery…
Python
•
MIT License
•1•5•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
•
MIT License
•0•0•0•0•Updated Jun 2, 2023Jun 2, 2023

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Molecular Machine Learning

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All

23 repositories

intro-to-chemical-language-modelling

molforge

JointMolecularModel

ChemLint

MolFaith

self-driving-lab-for-coacervate-property-optimization

jungle-of-generative-drug-discovery

molbox

DNA-origami-stability-prediction

activeML-navigation-of-condensate-phases

fragSMILES4reaction

fantasticSMILESaugmentation

deep-cocrystal

peptidy

14-3-3-bindsite

chemical-language-processing-for-bioactivity-prediction

RUSH

MoleculeACE

traversing_chem_space

s4-for-de-novo-drug-design

Nano_Particles_Active_Learning

de-novo-design-with-lstm

BME_data_analysis

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Repositories list

23 repositories