969070318

969070318's Stars

• dmlc/dgl

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

  Language:Python13.4k1732.8k3k

• awslabs/dgl-lifesci

  Python package for graph neural networks in chemistry and biology

  Language:Python7161783147

• wengong-jin/icml18-jtnn

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

  Language:Python5101960190

• HIPS/neural-fingerprint

  Convolutional nets which can take molecular graphs of arbitrary size as input.

  Language:TeX4955810160

• wengong-jin/hgraph2graph

  Hierarchical Generation of Molecular Graphs using Structural Motifs

  Language:Python371747109

• MolecularAI/GraphINVENT

  Graph neural networks for molecular design.

  Language:Python36115074

• MarcusOlivecrona/REINVENT

  Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning

  Language:Python3111918112

• mkusner/grammarVAE

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

  Language:Python271143178

• pcko1/Deep-Drug-Coder

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

  Language:Python1854054

• HIPS/molecule-autoencoder

  A project to enable optimization of molecules by transforming them to and from a continuous representation.

  Language:Python15439952

• wengong-jin/multiobj-rationale

  Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)

  Language:Python13931542

• devalab/molgpt

  Language:Python13012346

• aspuru-guzik-group/ORGANIC

  Code repo for optimizing distributions of molecules.

  Language:Jupyter Notebook128121463

• topazape/LSTM_Chem

  Implementation of the paper - Generative Recurrent Networks for De Novo Drug Design.

  Language:Jupyter Notebook11691655

• oriondollar/TransVAE

  A Transformer Based VAE Architecture for De Novo Molecular Design

  Language:Jupyter Notebook892623

• undeadpixel/reinvent-randomized

  Recurrent Neural Network using randomized SMILES strings to generate molecules

  Language:Python872331

• undeadpixel/reinvent-scaffold-decorator

  A SMILES-based encoder-decoder architecture for molecular scaffold decoration

  Language:Python7861536

• nyu-dl/dl4chem-mgm

  Language:Python684910

• stan-his/DeepFMPO

  Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"

  Language:Python673527

• marcopodda/fragment-based-dgm

  Code for the paper "A Deep Generative Model for Fragment-Based Molecule Generation" (AISTATS 2020)

  Language:Python65449

• Merck/DeepNeuralNet-QSAR

  Language:Python6511126

• 99andBeyond/Apollo1060

  Data and models (with prediction scripts) used in publications related to Apollo1060 platform

  Language:Python64639

• ETHmodlab/virtual_libraries

  Supporting code for the paper «Generative molecular design in low data regimes»

  Language:Python643026

• MolecularAI/Lib-INVENT

  Language:Jupyter Notebook553030

• ETHmodlab/BIMODAL

  Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).

  Language:Python532025

• DeepGraphLearning/GraphAF

  50915

• chengwang88/deltavina

  DeltaVina scoring function

  Language:Python404217

• jrwnter/gruenifai

  Implementation grünif.ai: Interactive multi-parameter optimization of molecules in a continuous vector space

  Language:JavaScript29636

• binghong-ml/MolEvol

  Source code for ICLR 2021 paper: "Molecule Optimization by Explainable Evolution"

  Language:Python282611

• mcollatz/EpiDope

  Prediction of B-cell epitopes from amino acid sequences using deep neural networks.

  Language:Python142510