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auto-qchem

Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.

bert

TensorFlow code and pre-trained models for BERT

cgrtools

CGRs, molecules and reactions manipulation

chython

Library for processing molecules and reactions in python way

chytorch

deepchem

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

django

The Web framework for perfectionists with deadlines.

keras-molecules

matchms

Python library for processing (tandem) mass spectrometry data and for computing spectral similarities.

multitask_for_qsar_tutorial

Code for "Multitask learning for Structure – Activity relationship: a tutorial"

neuraltextsegmentation

Code & dataset for the paper 'Attention-based Neural Text Segmentation'

py-hausdorff

Fast computation of Hausdorff distance in Python

recursive_autoencoder

Recursive Autoencoder

semantic-rntn

Recursive Neural Tensor Network for sentiment classification

shap

A game theoretic approach to explain the output of any machine learning model.

spektral

Graph Neural Networks with Keras and Tensorflow 2.

vgg16_sem

Pretrained VGG16 adapted to classify SEM images of coralline algae

whales_descriptors

python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors