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
  ☆58Updated last year
• uta-smile / SMILES-BERT
  ☆44Updated 4 years ago
• YinanHuang / 3DLinker
  An E(3) Equivariant Variational Autoencoder for Molecular Linker Design
  ☆46Updated 2 years ago
• smiles724 / ProtMD
  ☆62Updated 2 years ago
• MinkaiXu / CGCF-ConfGen
  Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)
  ☆45Updated 3 years ago
• divelab / GraphBP
  Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]
  ☆106Updated last year
• ziqi92 / Modof
  Molecule Optimization via Fragment-based Generative Models
  ☆40Updated last year
• DirectMolecularConfGen / DMCG
  ☆48Updated 2 years ago
• coleygroup / Graph2SMILES
  ☆53Updated last year
• rxn4chemistry / disconnection_aware_retrosynthesis
  ☆30Updated 2 years ago
• aspuru-guzik-group / group-selfies
  ☆57Updated last year
• wenhao-gao / SynNet
  ☆87Updated 2 years ago
• MinkaiXu / ConfVAE-ICML21
  An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)
  ☆51Updated 3 years ago
• ninglab / Modof
  The implementation of Modof for Molecule Optimization
  ☆27Updated last year
• uta-smile / RetroXpert
  ☆63Updated 3 years ago
• illidanlab / MolSearch
  Implementation of MolSearch paper
  ☆22Updated last year
• longlongman / DESERT
  Zero-Shot 3D Drug Design by Sketching and Generating (NeurIPS 2022)
  ☆31Updated 2 years ago
• gncs / graphdg
  Generative model for molecular distance geometry
  ☆38Updated last year
• bigchem / synthesis
  Contains results and data from Augmented Transformer article
  ☆34Updated 4 years ago
• AITRICS / FREED
  Fragment-based generative RL with Explorative Experience replay for Drug design (FREED)
  ☆51Updated 2 years ago
• DeepGraphLearning / CGCF-ConfGen
  Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)
  ☆22Updated 3 years ago
• qiangbo1222 / HierDiff
  Implementation of ICML2023 paper : Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D
  ☆42Updated last year
• keiradams / SQUID
  Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"
  ☆57Updated last month
• MolecularAI / PaRoutes
  Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.
  ☆72Updated 5 months ago
• biomed-AI / DRlinker
  ☆22Updated 2 years ago
• THUNLP-MT / PS-VAE
  This repo contains the codes for our paper: Molecule Generation by Principal Subgraph Mining and Assembling.
  ☆38Updated 9 months ago
• qiangbo1222 / Uni-RXN-official
  ☆26Updated 9 months ago
• meyresearch / SILVR
  ☆33Updated 8 months ago
• zjujdj / IGN
  InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…
  ☆29Updated 3 years ago
• pengxingang / MolDiff
  MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation
  ☆42Updated 6 months ago