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
  ☆59Updated last year
• YinanHuang / 3DLinker
  An E(3) Equivariant Variational Autoencoder for Molecular Linker Design
  ☆47Updated 2 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
• MinkaiXu / CGCF-ConfGen
  Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)
  ☆46Updated 3 years ago
• bigchem / synthesis
  Contains results and data from Augmented Transformer article
  ☆38Updated 4 years ago
• smiles724 / ProtMD
  ☆64Updated 2 years ago
• coleygroup / Graph2SMILES
  ☆55Updated last year
• qiangbo1222 / Uni-RXN-official
  ☆27Updated last year
• futianfan / DST
  (differentiable) gradient-based optimization on a chemical graph for de novo molecule design/optimization (ICLR 2022)
  ☆28Updated last year
• DirectMolecularConfGen / DMCG
  ☆54Updated 2 years ago
• MinkaiXu / ConfVAE-ICML21
  An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)
  ☆51Updated 3 years ago
• aspuru-guzik-group / group-selfies
  ☆60Updated last year
• MolecularAI / Lib-INVENT
  ☆56Updated 2 years ago
• coleygroup / openretro
  ☆24Updated last year
• THUNLP-MT / PS-VAE
  This repo contains the codes for our paper: Molecule Generation by Principal Subgraph Mining and Assembling.
  ☆40Updated last year
• rxn4chemistry / disconnection_aware_retrosynthesis
  ☆30Updated 2 years ago
• longlongman / DESERT
  Zero-Shot 3D Drug Design by Sketching and Generating (NeurIPS 2022)
  ☆33Updated 2 years ago
• qiangbo1222 / HierDiff
  Implementation of ICML2023 paper : Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D
  ☆46Updated last year
• keiradams / SQUID
  Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"
  ☆63Updated 5 months ago
• HankerWu / TamGent
  Tailoring Molecules for Protein Pockets: a Transformer-based Generative Solution for Structured-based Drug Design
  ☆20Updated last year
• MarcMoesser / Protein-Ligand-Interaction-Graphs
  ☆40Updated last year
• uta-smile / RetroXpert
  ☆65Updated 3 years ago
• uta-smile / SMILES-BERT
  ☆48Updated 4 years ago
• ETHmodlab / BIMODAL
  Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).
  ☆52Updated 4 years ago
• jkwang93 / ChemistGA
  ☆24Updated 2 years ago
• atomistic-machine-learning / cG-SchNet
  cG-SchNet - a conditional generative neural network for 3d molecular structures
  ☆61Updated 2 years ago
• gncs / graphdg
  Generative model for molecular distance geometry
  ☆39Updated 2 years ago
• maxime-langevin / scaffold-constrained-generation
  ☆37Updated 4 years ago
• Hyunseung-Kim / molGCT
  ☆26Updated last year