Molecular Machine Learning
- 59 followers
- Eindhoven, The Netherlands
- https://molecularmachinelearning.com/
Popular repositories Loading
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MoleculeACE
MoleculeACE PublicA tool for evaluating the predictive performance on activity cliff compounds of machine learning models
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s4-for-de-novo-drug-design
s4-for-de-novo-drug-design PublicThe official codebase of the paper "Chemical language modeling with structured state space sequence models"
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traversing_chem_space
traversing_chem_space PublicSmall molecules discovery with different active deep learning strategies. Codebase for the paper: "Traversing chemical space with active deep learning for low-data drug discovery." (Nature Computat…
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chemical-language-processing-for-bioactivity-prediction
chemical-language-processing-for-bioactivity-prediction PublicThe official codebase for the paper "A Hitchhiker's Guide to Deep Chemical Language Processing for Bioactivity Prediction"
Repositories
- molforge Public
A configurable pipeline for molecular data processing, curation, and conformer generation
molML/molforge’s past year of commit activity - molbox Public
A molecular database system built on Parquet for storing molecules with multiple conformers and properties
molML/molbox’s past year of commit activity - JointMolecularModel Public
Using a joint AE and property prediction model to estimate OOD molecules and quantify uncertainty
molML/JointMolecularModel’s past year of commit activity - DNA-origami-stability-prediction Public
Predicting DNA origami stability in physiological media using experimentally validated data and machine learning.
molML/DNA-origami-stability-prediction’s past year of commit activity - activeML-navigation-of-condensate-phases Public
Automated navigation of condensate phase behavior, focusing on phase boundaries, with active machine learning.
molML/activeML-navigation-of-condensate-phases’s past year of commit activity - fragSMILES4reaction Public
The official codebase for the reproducible experiments of the paper "Enhancing deep chemical reaction prediction with advanced chirality and fragment representation"
molML/fragSMILES4reaction’s past year of commit activity - deep-cocrystal Public
The official codebase of the paper "Deep Supramolecular Language Processing for Co-crystal Prediction"
molML/deep-cocrystal’s past year of commit activity - 14-3-3-bindsite Public
molML/14-3-3-bindsite’s past year of commit activity
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