Molecular Machine Learning
Molecular Machine Learning group @TU/e | AI/ML for drug discovery and chemical biology
Eindhoven University of TechnologyEindhoven, The Netherlands
Pinned Repositories
chemical-language-processing-for-bioactivity-prediction
The official codebase for the paper "A Hitchhiker's Guide to Deep Chemical Language Processing for Bioactivity Prediction"
deep-cocrystal
The official codebase of the paper "Deep Supramolecular Language Processing for Co-crystal Prediction"
fantasticSMILESaugmentation
Novel ways of augmenting SMILES for generative deep learning
JointMolecularModel
Using a joint AE and property prediction model to estimate OOD molecules and quantify uncertainty
MoleculeACE
A tool for evaluating the predictive performance on activity cliff compounds of machine learning models
Nano_Particles_Active_Learning
peptidy
The official codebase of peptidy, a peptide processing tool for machine learning.
RUSH
s4-for-de-novo-drug-design
The official codebase of the paper "Chemical language modeling with structured state space sequence models"
traversing_chem_space
Molecular Machine Learning's Repositories
molML/MoleculeACE
A tool for evaluating the predictive performance on activity cliff compounds of machine learning models
molML/s4-for-de-novo-drug-design
The official codebase of the paper "Chemical language modeling with structured state space sequence models"
molML/peptidy
The official codebase of peptidy, a peptide processing tool for machine learning.
molML/traversing_chem_space
molML/chemical-language-processing-for-bioactivity-prediction
The official codebase for the paper "A Hitchhiker's Guide to Deep Chemical Language Processing for Bioactivity Prediction"
molML/JointMolecularModel
Using a joint AE and property prediction model to estimate OOD molecules and quantify uncertainty
molML/deep-cocrystal
The official codebase of the paper "Deep Supramolecular Language Processing for Co-crystal Prediction"
molML/RUSH
molML/Nano_Particles_Active_Learning
molML/fantasticSMILESaugmentation
Novel ways of augmenting SMILES for generative deep learning
molML/de-novo-design-with-lstm
molML/jungle-of-generative-drug-discovery
The official codebase of the paper "The Jungle of Generative Drug Discovery: Traps, Treasures, and Ways Out""
molML/activeML-navigation-of-condensate-phases
molML/BME_data_analysis
molML/14-3-3-bindsite