Alternatives and similar repositories for diffusion-hopping

Users that are interested in diffusion-hopping are comparing it to the libraries listed below

• ACE-KAIST / DeepICL
  Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)
  ☆64Updated last year
• THGLab / LP-PDBBind
  ☆57Updated 3 months ago
• coleygroup / shepherd
  Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…
  ☆81Updated last month
• juanniwu / t-SMILES
  ☆36Updated 6 months ago
• Brian-hongyan / 3D-MCTS
  3D-MCTS: A general structure-based molecule generation method with MCTS.
  ☆44Updated last year
• keiradams / SQUID
  Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"
  ☆67Updated 10 months ago
• MorganCThomas / SMILES-RNN
  Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation
  ☆63Updated last month
• wenhao-gao / synformer
  ☆64Updated 9 months ago
• CMACH508 / KGDiff
  Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance
  ☆35Updated last year
• jaechanglim / GGM
  graph generative model for molecule
  ☆40Updated 5 years ago
• OdinZhang / ResGen
  3D_Molecular_Generation
  ☆100Updated 11 months ago
• YinanHuang / 3DLinker
  An E(3) Equivariant Variational Autoencoder for Molecular Linker Design
  ☆49Updated 3 years ago
• ecust-hc / ScaffoldGVAE
  ScaffoldGVAE: A Variational Autoencoder Based on Multi-View Graph Neural Networks for Scaffold Generation and Scaffold Hopping of Drug Mo…
  ☆41Updated 2 years ago
• MolecularAI / Lib-INVENT
  ☆58Updated 2 years ago
• linminhtoo / neuralsym
  Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication
  ☆33Updated 3 years ago
• cch1999 / posecheck
  Pose checks for 3D Structure-based Drug Design methods
  ☆91Updated 11 months ago
• zaixizhang / DrugGPS_ICML23
  Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"
  ☆30Updated last year
• SeonghwanSeo / RxnFlow
  Synthesis-oriented GFlowNets on a large action space: "Generative Flows on Synthetic Pathway for Drug Design" (ICLR 2025)
  ☆27Updated last week
• oxpig / DEVELOP
  ☆55Updated last year
• mirunacrt / synflownet
  A GFlowNet with a chemical synthesis action space.
  ☆97Updated 8 months ago
• CSUBioGroup / PGMG
  The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.
  ☆64Updated last year
• pengxingang / MolDiff
  MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation
  ☆73Updated last year
• stonewiseAIDrugDesign / Lingo3DMol
  ☆59Updated last year
• luost26 / ChemProjector
  Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)
  ☆52Updated 2 weeks ago
• ziqi92 / Modof
  Molecule Optimization via Fragment-based Generative Models
  ☆42Updated 2 years ago
• micahwang / RELATION
  ☆17Updated 2 years ago
• DirectMolecularConfGen / DMCG
  ☆60Updated 3 years ago
• DevSlem / Mol-AIR
  Molecular Reinforcement Learning with Adaptive Intrinsic Reward for Goal-directed Molecular Generation.
  ☆23Updated 8 months ago
• wzxxxx / Substructure-Mask-Explanation
  structure-based explanation methods
  ☆28Updated last year
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆89Updated last year