Pinned Repositories
Scientific_Computing_Case_Study
deep_kolmogorov
Numerically Solving Parametric Families of High-Dimensional Kolmogorov Partial Differential Equations via Deep Learning
Duvenaud_Neural_Graph_Fingerprints_tf_2_keras
Implementation of neural graph fingerprints (as proposed by Duvenaud et al., 2015) in tf.keras with tensorflow >= 2.0.
early-stopping-pytorch
Early stopping for PyTorch
ECFP-substructure-pooling-Sort-and-Slice
Sort & Slice: A Simple and Superior Alternative to Hash-Based Folding for Extended-Connectivity Fingerprints
mmpdb
A package to identify matched molecular pairs and use them to predict property changes.
QSAR-activity-cliff-experiments
Exploring QSAR Models for Activity-Cliff Prediction
RationalNets
MarkusFerdinandDablander's Repositories
MarkusFerdinandDablander/QSAR-activity-cliff-experiments
Exploring QSAR Models for Activity-Cliff Prediction
MarkusFerdinandDablander/ECFP-substructure-pooling-Sort-and-Slice
Sort & Slice: A Simple and Superior Alternative to Hash-Based Folding for Extended-Connectivity Fingerprints
MarkusFerdinandDablander/deep_kolmogorov
Numerically Solving Parametric Families of High-Dimensional Kolmogorov Partial Differential Equations via Deep Learning
MarkusFerdinandDablander/Duvenaud_Neural_Graph_Fingerprints_tf_2_keras
Implementation of neural graph fingerprints (as proposed by Duvenaud et al., 2015) in tf.keras with tensorflow >= 2.0.
MarkusFerdinandDablander/early-stopping-pytorch
Early stopping for PyTorch
MarkusFerdinandDablander/mmpdb
A package to identify matched molecular pairs and use them to predict property changes.
MarkusFerdinandDablander/RationalNets