Alternatives and similar repositories for FS-GNNTR

Users that are interested in FS-GNNTR are comparing it to the libraries listed below

• LCY02 / ABT-MPNN
  An atom-bond transformer-based message passing neural network for molecular property prediction.
  ☆37Updated 2 years ago
• Hyunseung-Kim / molGCT
  ☆26Updated last year
• daenuprobst / molsetrep
  Molecular Set Representation Learning
  ☆50Updated 4 months ago
• vsomnath / graphretro
  Learning Graph Models for Retrosynthesis Prediction (NeurIPS 2021)
  ☆55Updated 2 years ago
• akensert / molgraph
  Graph neural networks for molecular machine learning. Implemented and compatible with TensorFlow and Keras.
  ☆61Updated 3 months ago
• kaist-amsg / LocalTransform
  Predicting Organic Reactivity with LocalTransform
  ☆48Updated 8 months ago
• YinanHuang / 3DLinker
  An E(3) Equivariant Variational Autoencoder for Molecular Linker Design
  ☆49Updated 3 years ago
• aksub99 / molecular-vae
  Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"
  ☆67Updated 4 years ago
• schwallergroup / mhnn
  Molecular Hypergraph Neural Network
  ☆43Updated 5 months ago
• juanniwu / t-SMILES
  ☆37Updated 8 months ago
• ninglab / Modof
  The implementation of Modof for Molecule Optimization
  ☆30Updated 2 years ago
• MinkaiXu / ConfVAE-ICML21
  An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)
  ☆51Updated 4 years ago
• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆34Updated last year
• rxn4chemistry / disconnection_aware_retrosynthesis
  ☆31Updated 3 years ago
• SeonghwanSeo / DeepDL
  Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)
  ☆24Updated 3 months ago
• liutairan / eMolFrag
  eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.
  ☆50Updated 5 years ago
• rxn4chemistry / rxn-chemutils
  Chemistry-related Python utilities used in the RXN universe
  ☆25Updated last year
• hogru / MolReactGen
  Auto-regressive causal language model for molecule (SMILES) and reaction template (SMARTS) generation based on the Hugging Face implement…
  ☆18Updated last year
• atomistic-machine-learning / cG-SchNet
  cG-SchNet - a conditional generative neural network for 3d molecular structures
  ☆63Updated 2 years ago
• rnepal2 / Solubility-Prediction-with-Graph-Neural-Networks
  GNN, GCN, Molecular Solubility, RDKit, Cheminformatics
  ☆45Updated 6 months ago
• danielvlla / Few-Shot-Learning-for-Low-Data-Drug-Discovery
  Few-shot machine learning for low-data drug discovery.
  ☆19Updated 3 years ago
• fork123aniket / Molecule-Graph-Generation
  Molecule Graph Generation using Graph Convolutional Networks-based Variational Graph AutoEncoders (VGAE) in PyTorch
  ☆25Updated last year
• Ishan-Kumar2 / Molecular_VAE_Pytorch
  PyTorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"
  ☆33Updated 4 years ago
• wenhao-gao / SynNet
  ☆94Updated 2 years ago
• knu-lcbc / RetroTRAE
  Retrosynthetic prediction with Atom Environments
  ☆38Updated 2 years ago
• dbkgroup / prop_gen
  A novel hybrid method for generating molecules with desired property scores.
  ☆42Updated 4 years ago
• otori-bird / retrosynthesis
  ☆73Updated last year
• ml-jku / MHNfs
  ☆20Updated last year
• Augus1999 / bayesian-flow-network-for-chemistry
  ChemBFN: Bayesian Flow Network Framework for Chemistry Tasks. Developed in Hiroshima University.
  ☆27Updated last week
• cadd-synthetic / GASA
  Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism
  ☆23Updated 2 years ago