Molecular Machine Learning
- 38 followers
- Eindhoven, The Netherlands
- https://molecularmachinelearning.com/
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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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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
- JointMolecularModel Public
Using a joint AE and property prediction model to estimate OOD molecules and quantify uncertainty
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- MoleculeACE Public
A tool for evaluating the predictive performance on activity cliff compounds of machine learning models
- jungle-of-generative-drug-discovery Public
The official codebase of the paper "The Jungle of Generative Drug Discovery: Traps, Treasures, and Ways Out""
- 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"
- traversing_chem_space Public
- s4-for-de-novo-drug-design Public
The official codebase of the paper "Chemical language modeling with structured state space sequence models"
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