Alternatives and similar repositories for Graph_convolutional_NN_molecule_maker

Users that are interested in Graph_convolutional_NN_molecule_maker are comparing it to the libraries listed below

• chennnnnyize-zz / Generative-Molecules
  ☆31Updated 7 years ago
• futianfan / CORE
  CORE: Automatic Molecule Optimization using Copy & Refine Strategy (AAAI 2020)
  ☆17Updated 2 years ago
• SeongokRyu / augmented-GCN
  ☆59Updated 7 years ago
• bioinf-jku / interpretable_ml_drug_discovery
  Interpreting graph convolutional filters of target prediction network
  ☆48Updated 6 years ago
• connorcoley / retrotemp
  Retrosynthesis by template prediction (a la Segler and Waller)
  ☆30Updated 7 years ago
• nyu-dl / dl4chem-geometry
  ☆63Updated 6 years ago
• CanisW / TF3P
  Three-dimensional force fields fingerprints
  ☆28Updated 3 years ago
• connorcoley / conv_qsar_fast
  ☆49Updated 8 years ago
• YunjaeChoi / vaemols
  Variational Autoencoder for Molecules
  ☆32Updated 6 years ago
• XericZephyr / seq2seq-fingerprint
  Official Implementation for "Seq2seq Fingerprint: An Unsupervised Deep Molecular Embedding for Drug Discovery".
  ☆39Updated 7 years ago
• ml-jku / lsc
  Large-scale comparison of machine learning methods for drug target prediction on ChEMBL
  ☆35Updated 5 years ago
• samoturk / mol2vec_notebooks
  Mol2vec notebooks for use with Binder service
  ☆29Updated 7 years ago
• nyu-dl / dl4chem-mgm
  ☆69Updated 3 years ago
• jsschreck / retroRL
  Learning retrosynthetic pathway design using simulated experience
  ☆20Updated 6 years ago
• XuhanLiu / NGFP
  PyTorch-based Neural Graph Fingerprint for Organic Molecule Representations
  ☆27Updated 5 years ago
• bigchem / retrosynthesis
  Applying deep neural networks for retrosynthesis tasks
  ☆37Updated 5 years ago
• marcopodda / fragment-based-dgm
  Code for the paper "A Deep Generative Model for Fragment-Based Molecule Generation" (AISTATS 2020)
  ☆67Updated 3 years ago
• AITRICS / mol_reliable_gnn
  Source codes for 'A baseline for reliable molecular prediction models via Bayesian learning'
  ☆29Updated 5 years ago
• john-bradshaw / molecule-chef
  Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)
  ☆80Updated 2 years ago
• PaccMann / paccmann_kinase_binding_residues
  Comparison of active site and full kinase sequences for drug-target affinity prediction and molecular generation. Full paper: https://pub…
  ☆37Updated 3 years ago
• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆34Updated last year
• bayeslabs / genmol
  Molecular Structure Generation
  ☆32Updated last year
• NU-CUCIS / CheMixNet
  Mixed DNN Architectures for Predicting Properties using Multiple Molecular Representations
  ☆23Updated 6 years ago
• jbr-ai-labs / lipophilicity-prediction
  Code for "Lipophilicity Prediction with Multitask Learning and Molecular Substructures Representation" paper. Machine Learning for Molecu…
  ☆32Updated 4 years ago
• itakigawa / pyg_chemprop
  A concise and easy-to-customize reimplementation of "ChemProp" (Yang et al, 2019) in PyTorch Geometric.
  ☆23Updated 3 years ago
• devalab / CIGIN
  AAAI 2020: Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-like Molecules
  ☆35Updated 3 years ago
• masashitsubaki / molecularGNN_3Dstructure
  Graph neural network (GNN) for molecular property prediction (3D structure)
  ☆104Updated 5 years ago
• dbkgroup / prop_gen
  A novel hybrid method for generating molecules with desired property scores.
  ☆42Updated 4 years ago
• DS3Lab / RosENet
  ☆37Updated 4 years ago
• stan-his / DeepFMPO
  Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"
  ☆70Updated 4 years ago