Alternatives and similar repositories for rxn-lm

Users that are interested in rxn-lm are comparing it to the libraries listed below

• luost26 / ChemProjector
  Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)
  ☆56Updated this week
• schwallergroup / augmented_memory
  Augmented Memory and Beam Enumeration implementation
  ☆25Updated last year
• juanniwu / t-SMILES
  ☆39Updated 8 months ago
• schwallergroup / steer
  ☆42Updated 3 weeks ago
• prescient-design / StrainRelief
  ☆27Updated last week
• bjing2016 / scalar-fields
  Equivariant Scalar Fields for Molecular Docking with Fast Fourier Transforms
  ☆31Updated 2 years ago
• nobiastx / diffusion-conformer
  Diffusion-based molecule conformer generation
  ☆45Updated last year
• wenhao-gao / synformer
  ☆68Updated 11 months 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
• Hyunseung-Kim / molGCT
  ☆26Updated last year
• sekijima-lab / DiffInt
  ☆19Updated 6 months ago
• aivant / ShapeLinker
  ☆24Updated last week
• grzsko / ASAP
  ☆15Updated 2 years ago
• NVlabs / f-RAG
  Official code repository for the paper Molecule Generation with Fragment Retrieval Augmentation (NeurIPS 2024)
  ☆25Updated 8 months ago
• NTU-MedAI / MolFrag
  Obtain and organize all feasible fragmentation of molecular methods
  ☆33Updated 2 years ago
• gmum / ChiENN
  ☆17Updated last year
• kimeguida / ProCare
  ProCare: A Point Cloud Registration Approach to Align Protein Cavities
  ☆30Updated 2 years ago
• SeonghwanSeo / BBAR
  Official Github for "Molecular generative model via retrosynthetically prepared chemical building block assembly" (Advanced Science)
  ☆34Updated 8 months ago
• HelloJocelynLu / EFGs
  A simple molecule fragmentation method.
  ☆40Updated 2 years ago
• guanjq / LinkerNet
  The official implementation of LinkerNet: Fragment Poses and Linker Co-Design with 3D Equivariant Diffusion (NeurIPS 2023 Spotlight)
  ☆14Updated last year
• seokhokang / reaction_yield_nn
  Uncertainty-aware prediction of chemical reaction yields with graph neural networks
  ☆25Updated last year
• zhangruochi / MolFeSCue
  ☆12Updated last year
• compsciencelab / PromptSMILES
  Scaffold decoration and fragment linking with chemical language models and RL
  ☆26Updated 8 months ago
• davidbuterez / multi-fidelity-gnns-for-drug-discovery-and-quantum-mechanics
  Source code accompanying the 'Transfer learning with graph neural networks for improved molecular property prediction in the multi-fideli…
  ☆32Updated 5 months ago
• oxpig / STRIFE
  ☆16Updated 3 years ago
• UnixJunkie / dimorphite_dl
  Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/
  ☆19Updated 3 years ago
• biomed-AI / DiffDec
  ☆38Updated last year
• coleygroup / shepherd
  Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…
  ☆83Updated last week
• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆34Updated last year
• YinanHuang / 3DLinker
  An E(3) Equivariant Variational Autoencoder for Molecular Linker Design
  ☆49Updated 3 years ago