Alternatives and similar repositories for iclr19-graph2graph

Users that are interested in iclr19-graph2graph are comparing it to the libraries listed below

• wengong-jin / icml18-jtnn

  View on GitHub
  Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)
  ☆544Dec 1, 2022Updated 3 years ago
• bowenliu16 / rl_graph_generation

  View on GitHub
  ☆359Oct 12, 2022Updated 3 years ago
• wengong-jin / multiobj-rationale

  View on GitHub
  Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)
  ☆165Sep 29, 2022Updated 3 years ago
• ziqi92 / Modof

  View on GitHub
  Molecule Optimization via Fragment-based Generative Models
  ☆43Apr 4, 2023Updated 2 years ago
• wengong-jin / hgraph2graph

  View on GitHub
  Hierarchical Generation of Molecular Graphs using Structural Motifs
  ☆424Jun 28, 2022Updated 3 years ago
• marcopodda / fragment-based-dgm

  View on GitHub
  Code for the paper "A Deep Generative Model for Fragment-Based Molecule Generation" (AISTATS 2020)
  ☆67Nov 13, 2022Updated 3 years ago
• kevinid / molecule_generator

  View on GitHub
  Code for "Multi-Objective De Novo Drug Design with Conditional Graph Generative Model" (https://arxiv.org/abs/1801.07299)
  ☆138Dec 7, 2018Updated 7 years ago
• shaharharel / CDN_Molecule

  View on GitHub
  Automatic prototype based drug generation
  ☆13Feb 13, 2018Updated 8 years ago
• nicola-decao / MolGAN

  View on GitHub
  Tensorflow implementation of MolGAN: An implicit generative model for small molecular graphs
  ☆290Oct 25, 2023Updated 2 years ago
• Hanjun-Dai / sdvae

  View on GitHub
  code for Syntax-Directed Variational Autoencoder that generates programs and molecues
  ☆80Sep 12, 2018Updated 7 years ago
• larngroup / DiverseDRL

  View on GitHub
  ☆12Nov 15, 2020Updated 5 years ago
• illidanlab / MolSearch

  View on GitHub
  Implementation of MolSearch paper
  ☆23Sep 9, 2023Updated 2 years ago
• Ryan-Rhys / Constrained-Bayesian-Optimisation-for-Automatic-Chemical-Design

  View on GitHub
  Code to accompany the paper "Constrained Bayesian Optimisation for Automatic Chemical Design" https://pubs.rsc.org/en/content/articlehtml…
  ☆51Dec 8, 2022Updated 3 years ago
• futianfan / CORE

  View on GitHub
  CORE: Automatic Molecule Optimization using Copy & Refine Strategy (AAAI 2020)
  ☆17Jul 17, 2023Updated 2 years ago
• yongqyu / MolGAN-pytorch

  View on GitHub
  Pytroch implementation of MolGAN: An implicit generative model for small molecular graphs (https://arxiv.org/abs/1805.11973)
  ☆174Oct 29, 2018Updated 7 years ago
• BenevolentAI / guacamol

  View on GitHub
  Benchmarks for generative chemistry
  ☆495Feb 11, 2024Updated 2 years ago
• stan-his / DeepFMPO

  View on GitHub
  Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"
  ☆71Apr 5, 2021Updated 4 years ago
• molecularsets / moses

  View on GitHub
  Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models
  ☆950Jul 8, 2024Updated last year
• microsoft / constrained-graph-variational-autoencoder

  View on GitHub
  Sample code for Constrained Graph Variational Autoencoders
  ☆240Jun 3, 2023Updated 2 years ago
• calvin-zcx / moflow

  View on GitHub
  MoFlow: an invertible flow model for generating molecular graphs
  ☆147Mar 14, 2023Updated 2 years ago
• ninglab / Modof

  View on GitHub
  The implementation of Modof for Molecule Optimization
  ☆32Sep 21, 2023Updated 2 years ago
• alberdom88 / moo-denovo

  View on GitHub
  Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization
  ☆13Apr 29, 2020Updated 5 years ago
• pschwllr / MolecularTransformer

  View on GitHub
  ☆410Apr 18, 2022Updated 3 years ago
• MarcusOlivecrona / REINVENT

  View on GitHub
  Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning
  ☆334Jul 20, 2021Updated 4 years ago
• wengong-jin / nips17-rexgen

  View on GitHub
  Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network (NIPS 2017)
  ☆160Nov 1, 2018Updated 7 years ago
• aksub99 / MolDQN-pytorch

  View on GitHub
  A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".
  ☆81Mar 24, 2023Updated 2 years ago
• jaechanglim / GGM

  View on GitHub
  graph generative model for molecule
  ☆42Dec 17, 2019Updated 6 years ago
• MingyuanXu / Tree-Invent

  View on GitHub
  Tree-Invent: A novel molecular generative model constrained with topological tree
  ☆13Jul 26, 2023Updated 2 years ago
• OpenDrugAI / AttentiveFP

  View on GitHub
  ☆190Mar 21, 2023Updated 2 years ago
• gicsaw / ARAE_SMILES

  View on GitHub
  ☆25Oct 14, 2020Updated 5 years ago
• nyu-dl / dl4chem-geometry

  View on GitHub
  ☆63May 2, 2019Updated 6 years ago
• capoe / libpqr

  View on GitHub
  Bias-controlled 3D generative framework for structure-based ligand design
  ☆17Nov 2, 2022Updated 3 years ago
• john-bradshaw / synthesis-dags

  View on GitHub
  Code for our paper "Barking up the right tree: an approach to search over molecule synthesis DAGs"
  ☆47Apr 30, 2024Updated last year
• binghong-ml / MolEvol

  View on GitHub
  Source code for ICLR 2021 paper: "Molecule Optimization by Explainable Evolution"
  ☆30May 29, 2021Updated 4 years ago
• jkwang93 / ChemistGA

  View on GitHub
  ☆22Sep 24, 2022Updated 3 years ago
• maxime-langevin / scaffold-constrained-generation

  View on GitHub
  ☆41Nov 10, 2020Updated 5 years ago
• john-bradshaw / molecule-chef

  View on GitHub
  Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)
  ☆80Jul 17, 2023Updated 2 years ago
• prokia / drugVQA

  View on GitHub
  Predicting Drug Protein Interaction using Quasi-Visual Question Answering System
  ☆127Jul 25, 2024Updated last year
• jidushanbojue / YaSAScore

  View on GitHub
  Prediction of compound synthesis accessibility bashed on reaction knowledge graph
  ☆17May 24, 2022Updated 3 years ago