Alternatives and similar repositories for Molecule-Graph-Generation

Users that are interested in Molecule-Graph-Generation are comparing it to the libraries listed below

• YinanHuang / 3DLinker
  An E(3) Equivariant Variational Autoencoder for Molecular Linker Design
  ☆48Updated 2 years ago
• DeepGraphLearning / CGCF-ConfGen
  Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)
  ☆22Updated 4 years ago
• MinkaiXu / ConfVAE-ICML21
  An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)
  ☆51Updated 4 years ago
• AITRICS / FREED
  Fragment-based generative RL with Explorative Experience replay for Drug design (FREED)
  ☆55Updated 3 years ago
• tsa87 / semi-jtvae
  Semi-supervised Junction Tree Variational Autoencoder for jointly trained property prediction and molecule structure generation. (AAAI 23…
  ☆12Updated 2 years ago
• schwallergroup / mhnn
  Molecular Hypergraph Neural Network
  ☆38Updated 3 months ago
• ml-jku / MHNfs
  ☆21Updated last year
• dbkgroup / prop_gen
  A novel hybrid method for generating molecules with desired property scores.
  ☆42Updated 3 years ago
• AITRICS / mol_reliable_gnn
  Source codes for 'A baseline for reliable molecular prediction models via Bayesian learning'
  ☆29Updated 4 years ago
• anny0316 / Drug3D-Net
  A Spatial-temporal Gated Attention Module for Molecular Property Prediction Based on Molecular Geometry
  ☆32Updated 4 years ago
• ninglab / Modof
  The implementation of Modof for Molecule Optimization
  ☆29Updated 2 years ago
• Rose-STL-Lab / LIMO
  generative model for drug discovery
  ☆65Updated 2 months ago
• mhlee216 / MGCVAE
  Code for "MGCVAE: Multi-Objective Inverse Design via Molecular Graph Conditional Variational Autoencoder" (https://doi.org/10.1021/acs.jc…
  ☆34Updated 10 months ago
• idrugLab / hignn
  Code for "HiGNN: A Hierarchical Informative Graph Neural Network for Molecular Property Prediction Equipped with Feature-Wise Attention"
  ☆51Updated 2 years ago
• Hyunseung-Kim / molGCT
  ☆26Updated last year
• georgelamb19 / chempropBayes
  Bayesian MPNNs for Molecular Property Prediction
  ☆28Updated 4 years ago
• yvquanli / TrimNet
  Code for paper "TrimNet: learning molecular representation from triplet messages for biomedicine "
  ☆55Updated 2 years ago
• danielflamshep / xyztransformer
  coming soon
  ☆28Updated 2 years ago
• devalab / CIGIN
  AAAI 2020: Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-like Molecules
  ☆35Updated 3 years ago
• atomistic-machine-learning / cG-SchNet
  cG-SchNet - a conditional generative neural network for 3d molecular structures
  ☆62Updated 2 years ago
• shenwanxiang / ChemBench
  MoleculeNet benchmark dataset & MolMapNet dataset
  ☆63Updated 3 years ago
• daenuprobst / molsetrep
  Molecular Set Representation Learning
  ☆48Updated 2 months ago
• futianfan / MIMOSA
  MIMOSA: Multi-constraint Molecule Sampling for Molecule Optimization (AAAI 21')
  ☆29Updated 2 years ago
• MolecularAI / MolBART
  Pretrained SMILES transformation model for finetuning for diverse molecular tasks.
  ☆49Updated 3 years ago
• alxfgh / Large-Language-Models-in-Chemistry
  Working collection of papers, repos and models of transformer based language models trained or tuned for the Chemical domain, from natura…
  ☆68Updated 2 years ago
• valence-labs / mood-experiments
  Molecular Out-Of-Distribution
  ☆38Updated 5 months ago
• seokhokang / mol_mpnn
  Efficient Learning of Message Passing Neural Networks for Molecular Property Production
  ☆18Updated 5 years ago
• MinkaiXu / CGCF-ConfGen
  Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)
  ☆46Updated 4 years ago
• insilicomedicine / fcd_torch
  Fréchet ChemNet Distance on PyTorch
  ☆53Updated 6 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