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pan xiaolin's Projects

acp4 icon acp4

AutoCorrelation of Pharmacophore Features

chemprop icon chemprop

Message Passing Neural Networks for Molecule Property Prediction

cvae icon cvae

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

molpal icon molpal

active learning for accelerated high-throughput virtual screening

pytorch-vae icon pytorch-vae

A Collection of Variational Autoencoders (VAE) in PyTorch.

reinvent icon reinvent

Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning

seq2seq icon seq2seq

A general-purpose encoder-decoder framework for Tensorflow

torchani icon torchani

Accurate Neural Network Potential on PyTorch

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