Alternatives and similar repositories for ChiENN

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

• MolecularAI / Lib-INVENT-dataset
  ☆21Updated 2 years ago
• oxpig / DEVELOP
  ☆55Updated last year
• coleygroup / shepherd
  Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…
  ☆81Updated last month
• knu-lcbc / RetroTRAE
  Retrosynthetic prediction with Atom Environments
  ☆37Updated 2 years ago
• Academich / reagents
  Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.
  ☆28Updated last year
• snu-lcbc / atom-in-SMILES
  Atom-in-SMILES tokenizer for SMILES strings.
  ☆40Updated last year
• ChloeKong / RG-MPNN
  ☆18Updated 3 years ago
• MorganCThomas / SMILES-RNN
  Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation
  ☆63Updated last month
• MolecularAI / aizynthtrain
  Tools to train synthesis prediction models
  ☆28Updated last year
• nobiastx / diffusion-conformer
  Diffusion-based molecule conformer generation
  ☆43Updated last year
• mathcom / COMA
  COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses
  ☆18Updated 2 years ago
• knu-lcbc / MolForge
  ☆28Updated 2 years ago
• qiangbo1222 / Uni-RXN-official
  ☆28Updated last year
• wujialu / MF-SuP-pKa
  Pytorch implementation of “MF-SuP-pKa: multi-fidelity modeling with subgraph pooling mechanism for pKa prediction”
  ☆20Updated 2 years ago
• yydiao1025 / MacFrag
  ☆27Updated 2 years ago
• OdinZhang / FragGen
  This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry
  ☆28Updated 7 months ago
• MolecularAI / DockStreamCommunity
  ☆26Updated 2 years ago
• MolecularAI / Lib-INVENT
  ☆58Updated 2 years ago
• pfizer-opensource / transform-molecules
  ☆17Updated 2 years ago
• iipharma / transpharmer-repo
  ☆40Updated 7 months ago
• VicFisher / DiffPhore
  Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping
  ☆42Updated 4 months ago
• coleygroup / shepherd-score
  Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]
  ☆31Updated 3 weeks ago
• micahwang / RELATION
  ☆17Updated 2 years ago
• ziqi92 / Modof
  Molecule Optimization via Fragment-based Generative Models
  ☆42Updated 2 years ago
• drorlab / FRAME
  Fragment-based Molecular Expansion
  ☆24Updated last year
• aivant / ShapeLinker
  ☆24Updated last year
• MarcMoesser / Protein-Ligand-Interaction-Graphs
  ☆40Updated 2 years ago
• oxpig / MolSnapper
  ☆51Updated 5 months ago
• mahendra-awale / medchem_moves
  ☆47Updated 5 years ago
• batistagroup / DirectMultiStep
  DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis
  ☆24Updated last month