Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)
Data and models (with prediction scripts) used in publications related to Apollo1060 platform
Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda et al.
Code for the paper: Benhenda, M. 2017. ChemGAN challenge for drug discovery: can AI reproduce natural chemical diversity? arXiv preprint arXiv:1708.08227.
DeepGS: Deep Representation Learning of Graphs and Sequences for Drug-Target Binding Affinity Prediction (ECAI 2020)
Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models
A PyTorch Implementation of Gated Graph Sequence Neural Networks (GGNN)
Keras implementation of Neural Graph Fingerprints as proposed by Duvenaud et al., 2015
AI for discovering 100% valid drug like molecules, a combination of VAE-JTNN and bayesian optimization, an optimized Python 3 Version of Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)
