Alternatives and similar repositories for markov-molecular-sampling

Users that are interested in markov-molecular-sampling are comparing it to the libraries listed below

• Rose-STL-Lab / LIMO
  generative model for drug discovery
  ☆64Updated last month
• smiles724 / ProtMD
  ☆64Updated 2 months ago
• bigchem / synthesis
  Contains results and data from Augmented Transformer article
  ☆38Updated 5 years ago
• coleygroup / Graph2SMILES
  ☆59Updated last year
• DirectMolecularConfGen / DMCG
  ☆58Updated 2 years ago
• MinkaiXu / CGCF-ConfGen
  Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)
  ☆46Updated 4 years ago
• ninglab / Modof
  The implementation of Modof for Molecule Optimization
  ☆28Updated last year
• ziqi92 / Modof
  Molecule Optimization via Fragment-based Generative Models
  ☆42Updated 2 years ago
• YinanHuang / 3DLinker
  An E(3) Equivariant Variational Autoencoder for Molecular Linker Design
  ☆47Updated 2 years ago
• longlongman / DESERT
  Zero-Shot 3D Drug Design by Sketching and Generating (NeurIPS 2022)
  ☆35Updated 2 years ago
• aspuru-guzik-group / group-selfies
  ☆66Updated 2 years ago
• wenhao-gao / SynNet
  ☆91Updated 2 years ago
• yvquanli / GLAM
  Code for "An adaptive graph learning method for automated molecular interactions and properties predictions".
  ☆40Updated 2 years ago
• qiangbo1222 / HierDiff
  Implementation of ICML2023 paper : Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D
  ☆48Updated 2 years ago
• qiangbo1222 / Uni-RXN-official
  ☆28Updated last year
• gnina / models
  Trained caffe models
  ☆94Updated last year
• cieplinski-tobiasz / smina-docking-benchmark
  ☆74Updated 2 years ago
• keiradams / SQUID
  Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"
  ☆66Updated 8 months ago
• abdulsalam-bande / KDeep
  Implementation of the Kdeep Paper
  ☆21Updated 4 years ago
• atomistic-machine-learning / cG-SchNet
  cG-SchNet - a conditional generative neural network for 3d molecular structures
  ☆62Updated 2 years ago
• ETHmodlab / BIMODAL
  Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).
  ☆51Updated 5 years ago
• OdinZhang / SDEGen
  ☆23Updated 2 years ago
• otori-bird / retrosynthesis
  ☆70Updated last year
• oxpig / DEVELOP
  ☆55Updated last year
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆82Updated last year
• HelloJocelynLu / EFGs
  A simple molecule fragmentation method.
  ☆36Updated last year
• AITRICS / FREED
  Fragment-based generative RL with Explorative Experience replay for Drug design (FREED)
  ☆55Updated 3 years ago
• divelab / GraphBP
  Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]
  ☆108Updated 2 years ago
• jkwang93 / ChemistGA
  ☆23Updated 2 years ago
• linminhtoo / neuralsym
  Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication
  ☆33Updated 2 years ago