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aga

Antibiotic Genetic Algorithm

analysis-of-large-scale-molecular-datasets-with-python

Distributed computing workflow for generation and analysis of large scale molecular datasets obtained running multi-source multi-fidelity quantum chemical calculations of ground-state and excited-state properties

asl-ml-immersion

This repos contains notebooks for the Advanced Solutions Lab: ML Immersion

ch485---artificial-intelligence-and-chemistry

CH485 - Artificial Intelligence and Chemistry

chemical_vae

Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow

chemical_vae_keras-molecules

Autoencoder network for learning a continuous representation of molecular structures.

chexpert

conceptwhitening

constrained-bayesian-optimisation-for-automatic-chemical-design

Code to accompany the paper "Constrained Bayesian Optimisation for Automatic Chemical Design" https://pubs.rsc.org/en/content/articlehtml/2019/sc/c9sc04026a

cvae

github for "Molecular generative model based on conditional variational autoencoder for de novo molecular design"

darkchem

deep-drug-coder

A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at AstraZeneca.

deep-learning-spectroscopy

Code for deep learning models to predict molecular electronic properties.

deep-protein-generation

deepchem

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

densenet.pytorch

A PyTorch implementation of DenseNet.

dentalanomalydetector

dgl

Python package built to ease deep learning on graph, on top of existing DL frameworks.

drug-efficacy-prediction

Predicting anti-HIV activity of chemical molecules - Python, RDKit, Scikit-learn, Keras, Tensorflow

drug_rnn

fireflyalgorithm

Implementation of Firefly Algorithm in Python

gcn

Implementation of Graph Convolutional Networks in TensorFlow

gmd-mo-lso

grammarvae

Code for the "Grammar Variational Autoencoder" https://arxiv.org/abs/1703.01925

graphinvent

Graph neural networks for molecular design.

interpretable-ml-book

Book about interpretable machine learning

keras-molecules_tevang

knn_classifier

kNN Classifier for a heart data set

libauc

An end-to-end machine learning library to directly optimize AUC loss

lime

Lime: Explaining the predictions of any machine learning classifier