Alternatives and similar repositories for MolKGNN

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

• HelloJocelynLu / EFGs
  A simple molecule fragmentation method.
  ☆41Updated 2 years ago
• YinanHuang / 3DLinker
  An E(3) Equivariant Variational Autoencoder for Molecular Linker Design
  ☆51Updated 3 years ago
• RMeli / gnina-torch
  🔥 PyTorch implementation of GNINA scoring function for molecular docking
  ☆72Updated 10 months ago
• akensert / molgraph
  Graph neural networks for molecular machine learning: Implemented and compatible with TensorFlow and Keras.
  ☆61Updated 4 months ago
• lmqfly / Geometry-Deep-Learning-for-Drug-Discovery
  Geometry Deep Learning for Drug Discovery and Life Science
  ☆71Updated last year
• ziqi92 / Modof
  Molecule Optimization via Fragment-based Generative Models
  ☆43Updated 2 years ago
• snu-lcbc / atom-in-SMILES
  Atom-in-SMILES tokenizer for SMILES strings.
  ☆42Updated last year
• vsomnath / holoprot
  Multi-Scale Representation Learning on Proteins (NeurIPS 2021)
  ☆49Updated 2 years ago
• keiradams / SQUID
  Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"
  ☆67Updated last year
• wenhao-gao / SynNet
  ☆94Updated 3 years ago
• danielvlla / Few-Shot-Learning-for-Low-Data-Drug-Discovery
  Few-shot machine learning for low-data drug discovery.
  ☆19Updated 3 years ago
• HyunSeobKim / CHEM-BERT
  pre-training BERT with molecular data
  ☆50Updated 4 years ago
• BFeng14 / ActFound
  Official implementation for ActFound (Nature Machine Intelligence): A bioactivity foundation model using pairwise meta-learning
  ☆45Updated last year
• DrugAI / ACNet
  ☆17Updated 3 years ago
• asarigun / awesome-denovo-papers
  Awesome De novo drugs design papers
  ☆90Updated 2 years ago
• recursionpharma / mole_public
  Recursion's molecular foundation model
  ☆65Updated 7 months ago
• PattanaikL / chiral_gnn
  ☆21Updated 3 years ago
• Hyunseung-Kim / molGCT
  ☆26Updated last year
• luoyunan / KDBNet
  Kinase–drug binding prediction with calibrated uncertainty quantification
  ☆23Updated last year
• hnlab / can-ai-do
  Predicting or pretending: artificial intelligence for protein-ligand interactions lack of sufficiently large and unbiased datasets
  ☆12Updated 4 years ago
• DirectMolecularConfGen / DMCG
  ☆60Updated 3 years ago
• HUBioDataLab / SELFormer
  SELFormer: Molecular Representation Learning via SELFIES Language Models
  ☆105Updated last year
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆91Updated 4 months ago
• Rose-STL-Lab / LIMO
  generative model for drug discovery
  ☆64Updated 2 months ago
• MolecularAI / pysmilesutils
  Utilities for working with SMILES based encodings of molecules for deep learning (PyTorch oriented)
  ☆83Updated last year
• cch1999 / posecheck
  Pose checks for 3D Structure-based Drug Design methods
  ☆92Updated last year
• PaccMann / chemical_representation_learning_for_toxicity_prediction
  Chemical representation learning paper in Digital Discovery
  ☆63Updated last year
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆91Updated last year
• THGLab / LP-PDBBind
  ☆58Updated 5 months ago
• MarcMoesser / Protein-Ligand-Interaction-Graphs
  ☆39Updated 2 years ago