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)
  ☆53Updated last week
• juanniwu / t-SMILES
  ☆37Updated 7 months ago
• wenhao-gao / synformer
  ☆66Updated 10 months ago
• schwallergroup / steer
  ☆42Updated 3 weeks ago
• schwallergroup / augmented_memory
  Augmented Memory and Beam Enumeration implementation
  ☆25Updated last year
• bjing2016 / scalar-fields
  Equivariant Scalar Fields for Molecular Docking with Fast Fourier Transforms
  ☆30Updated last year
• NVlabs / f-RAG
  Official code repository for the paper Molecule Generation with Fragment Retrieval Augmentation (NeurIPS 2024)
  ☆21Updated 7 months ago
• molML / traversing_chem_space
  Small molecules discovery with different active deep learning strategies. Codebase for the paper: "Traversing chemical space with active …
  ☆27Updated last year
• HelloJocelynLu / EFGs
  A simple molecule fragmentation method.
  ☆38Updated 2 years ago
• nobiastx / diffusion-conformer
  Diffusion-based molecule conformer generation
  ☆43Updated last year
• aivant / ShapeLinker
  ☆24Updated last year
• guanjq / LinkerNet
  The official implementation of LinkerNet: Fragment Poses and Linker Co-Design with 3D Equivariant Diffusion (NeurIPS 2023 Spotlight)
  ☆13Updated last year
• gmum / ChiENN
  ☆17Updated last year
• coleygroup / shepherd
  Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…
  ☆81Updated 2 months ago
• prescient-design / StrainRelief
  ☆25Updated 2 weeks ago
• meyresearch / SILVR
  ☆38Updated last year
• grzsko / ASAP
  ☆15Updated 2 years ago
• kimeguida / ProCare
  ProCare: A Point Cloud Registration Approach to Align Protein Cavities
  ☆30Updated 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
• biomed-AI / DiffDec
  ☆38Updated last year
• HXYfighter / 3DMolFormer
  ICLR 2025 paper: 3DMolFormer: A Dual-channel Framework for Structure-based Drug Discovery
  ☆26Updated 6 months ago
• NTU-MedAI / MolFrag
  Obtain and organize all feasible fragmentation of molecular methods
  ☆33Updated 2 years ago
• YinanHuang / 3DLinker
  An E(3) Equivariant Variational Autoencoder for Molecular Linker Design
  ☆49Updated 3 years ago
• ziqi92 / Modof
  Molecule Optimization via Fragment-based Generative Models
  ☆42Updated 2 years ago
• zhangruochi / MolFeSCue
  ☆12Updated last year
• Hyunseung-Kim / molGCT
  ☆26Updated last year
• 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…
  ☆31Updated 4 months ago
• micahwang / RELATION
  ☆17Updated 3 years ago
• PNNL-CompBio / 3D_Scaffold
  ☆25Updated 3 years ago
• SeonghwanSeo / RxnFlow
  Synthesis-oriented GFlowNets on a large action space: "Generative Flows on Synthetic Pathway for Drug Design" (ICLR 2025)
  ☆28Updated last month