Alternatives and similar repositories for ChatChemTS

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

• Jonas-Verhellen / MolecularGraphPareto
  ☆16Updated last year
• MolecularAI / reinvent-hitl
  Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".
  ☆23Updated 2 years ago
• toshikiochiai / NPVAE
  ☆26Updated 2 years ago
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆47Updated 4 years ago
• schwallergroup / steer
  ☆42Updated last week
• aivant / ShapeLinker
  ☆24Updated last year
• CQ-zhang-2016 / Rag2Mol
  Structure-based drug design based on Retrieval Augmented Generation
  ☆22Updated 3 weeks ago
• THGLab / SynLlama
  Code Space of SynLlama
  ☆38Updated 2 weeks ago
• molML / traversing_chem_space
  Small molecules discovery with different active deep learning strategies. Codebase for the paper: "Traversing chemical space with active …
  ☆28Updated last year
• snu-lcbc / atom-in-SMILES
  Atom-in-SMILES tokenizer for SMILES strings.
  ☆42Updated last year
• rdkit / PREFER
  ☆29Updated 2 years ago
• ohuelab / MMGX
  MMGX: Multiple Molecular Graph eXplainable Discovery
  ☆20Updated 5 months ago
• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆34Updated last year
• ml-jku / MHNfs
  ☆20Updated last year
• MolecularAI / exahustive_search_mol2mol
  ☆13Updated last year
• ycu-iil / DyRAMO
  DyRAMO: Dynamic Reliability Adjustment for Multi-objective Optimization
  ☆12Updated 8 months ago
• keiserlab / autoparty
  ML-guided visual inspection for molecular docking
  ☆20Updated 5 months ago
• prescient-design / StrainRelief
  ☆25Updated 3 weeks ago
• Hyunseung-Kim / molGCT
  ☆26Updated last year
• NVlabs / f-RAG
  Official code repository for the paper Molecule Generation with Fragment Retrieval Augmentation (NeurIPS 2024)
  ☆24Updated 7 months ago
• Academich / reagents
  Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.
  ☆28Updated last year
• biomed-AI / DRlinker
  ☆26Updated 3 years ago
• mathcom / COMA
  COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses
  ☆18Updated 2 years ago
• rxn4chemistry / disconnection_aware_retrosynthesis
  ☆31Updated 3 years ago
• chuiyang / atom-based_uncertainty_model
  ☆12Updated last year
• MolecularAI / aizynthtrain
  Tools to train synthesis prediction models
  ☆28Updated last year
• Sanofi-Public / IDD-papers-generative-applicability-domains
  Repository for the code associated with the paper Impact of applicability domains by Maxime Langevin et al.
  ☆13Updated 9 months ago
• nobiastx / diffusion-conformer
  Diffusion-based molecule conformer generation
  ☆43Updated last year
• MolecularAI / Icolos
  Icolos: A workflow manager for structure based post-processing of de novo generated small molecules
  ☆55Updated 2 years ago
• oxpig / ChemIQ
  ☆29Updated 4 months ago