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ampl

The ATOM Modeling PipeLine (AMPL) is an open-source, modular, extensible software pipeline for building and sharing models to advance in silico drug discovery.

attentivefp

awesome-machine-learning

Learning Resources And Links Of Machine Learning（updating）

book

计算机书籍整理

chainer-chemistry

Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry

chembl_multitask

blogpost notebooks

chemprop

Message Passing Neural Networks for Molecule Property Prediction

constrained-graph-variational-autoencoder

Sample code for Constrained Graph Variational Autoencoders

deep-learning-with-pytorch-tutorials

深度学习与PyTorch入门实战视频教程 配套源代码和PPT

deepchem

deepchem-1

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

deltavina

DeltaVina scoring function

descriptastorus

Descriptor computation(chemistry) and (optional) storage for machine learning

dgl

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

fastjtnnpy3

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)

fragvae

Fragment Graphical Variational AutoEncoding for Screening and Generating Molecules

graph-neural-networks-for-drug-discovery

iclr19-graph2graph

Learning Multimodal Graph-to-Graph Translation for Molecular Optimization (ICLR 2019)

icml18-jtnn

Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)

mga

MGA

molpal

active learning for accelerated high-throughput virtual screening

mordred

a molecular descriptor calculator

nevae

Code and data for "NeVAE: A Deep Generative Model for Molecular Graphs", AAAI 2019

nndl.github.io

《神经网络与深度学习》 邱锡鹏著 Neural Network and Deep Learning

papers-for-molecular-design-using-dl

List of molecular design using Generative AI and Deep Learning

pretrain-gnns

Strategies for Pre-training Graph Neural Networks

pytorch-course

JULYEDU PyTorch Course

pytorch-geometric-yoochoose

This is a tutorial for PyTorch Geometric on the YooChoose dataset

pytorch-handbook

pytorch handbook是一本开源的书籍，目标是帮助那些希望和使用PyTorch进行深度学习开发和研究的朋友快速入门，其中包含的Pytorch教程全部通过测试保证可以成功运行

pytorchzerotoall

Simple PyTorch Tutorials Zero to ALL!