Alternatives and similar repositories for mol-opt

Users that are interested in mol-opt are comparing it to the libraries listed below

• OdinZhang / SDEGen
  ☆24Updated 2 years ago
• luost26 / ChemProjector
  Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)
  ☆53Updated last week
• Academich / reagents
  Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.
  ☆28Updated last year
• seokhokang / reaction_yield_nn
  Uncertainty-aware prediction of chemical reaction yields with graph neural networks
  ☆25Updated last year
• NTU-MedAI / MolFrag
  Obtain and organize all feasible fragmentation of molecular methods
  ☆33Updated 2 years ago
• schwallergroup / saturn
  Sample-efficient Generative Molecular Design using Memory Manipulation
  ☆64Updated 5 months ago
• qiangbo1222 / Uni-RXN-official
  ☆27Updated last year
• linminhtoo / neuralsym
  Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication
  ☆34Updated 3 years ago
• ziqi92 / Modof
  Molecule Optimization via Fragment-based Generative Models
  ☆42Updated 2 years ago
• Shihang-Wang-58 / DeepSA
  A Deep-learning Driven Predictor of Compound Synthesis Accessibility
  ☆36Updated 5 months ago
• jidushanbojue / GraphRXN
  GraphRXN
  ☆30Updated 2 years ago
• wenhao-gao / synformer
  ☆66Updated 10 months ago
• Hyunseung-Kim / molGCT
  ☆26Updated last year
• coleygroup / Graph2SMILES
  ☆64Updated 2 years ago
• juanniwu / t-SMILES
  ☆37Updated 7 months ago
• ashipiling / GPT_3DSMILES
  ☆31Updated 2 months ago
• NVlabs / f-RAG
  Official code repository for the paper Molecule Generation with Fragment Retrieval Augmentation (NeurIPS 2024)
  ☆21Updated 7 months ago
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆47Updated 4 years ago
• iipharma / transpharmer-repo
  ☆40Updated 7 months ago
• gmum / ChiENN
  ☆17Updated last year
• MorganCThomas / SMILES-RNN
  Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation
  ☆64Updated 2 weeks ago
• HelloJocelynLu / EFGs
  A simple molecule fragmentation method.
  ☆38Updated 2 years ago
• MarcMoesser / Protein-Ligand-Interaction-Graphs
  ☆39Updated 2 years ago
• nobiastx / diffusion-conformer
  Diffusion-based molecule conformer generation
  ☆43Updated last year
• idrugLab / hignn
  Code for "HiGNN: A Hierarchical Informative Graph Neural Network for Molecular Property Prediction Equipped with Feature-Wise Attention"
  ☆52Updated 2 years 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…
  ☆31Updated 4 months ago
• schwallergroup / augmented_memory
  Augmented Memory and Beam Enumeration implementation
  ☆25Updated last year
• keiradams / SQUID
  Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"
  ☆67Updated 11 months ago
• moyiming1 / Retrosynthesis-pathway-ranking
  ☆23Updated 5 years ago
• jkwang93 / ChemistGA
  ☆23Updated 3 years ago