Alternatives and similar repositories for NERF

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

• ziqi92 / Modof
  Molecule Optimization via Fragment-based Generative Models
  ☆42Updated 2 years ago
• uta-smile / RetroXpert
  ☆64Updated 4 years ago
• jfjoung / mechanism_prediction
  ☆30Updated last year
• coleygroup / Graph2SMILES
  ☆62Updated 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
• DirectMolecularConfGen / DMCG
  ☆60Updated 2 years ago
• bigchem / synthesis
  Contains results and data from Augmented Transformer article
  ☆38Updated 5 years ago
• knu-lcbc / RetroTRAE
  Retrosynthetic prediction with Atom Environments
  ☆37Updated 2 years ago
• papercodekl / MolecularGET
  ☆16Updated 5 years ago
• HelloJocelynLu / EFGs
  A simple molecule fragmentation method.
  ☆37Updated last year
• zaixizhang / DrugGPS_ICML23
  Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"
  ☆30Updated last year
• wenhao-gao / synformer
  ☆52Updated 9 months ago
• keiradams / SQUID
  Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"
  ☆67Updated 10 months ago
• seokhokang / reaction_yield_nn
  Uncertainty-aware prediction of chemical reaction yields with graph neural networks
  ☆24Updated 11 months ago
• jiaor17 / 3D-EMGP
  [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"
  ☆33Updated last year
• juanniwu / t-SMILES
  ☆36Updated 6 months ago
• idrugLab / FP-GNN
  ☆67Updated 2 years ago
• Chokyotager / NotYetAnotherNightshade
  Graph variational encoders for drug engineering and potentiation
  ☆30Updated 2 years ago
• linminhtoo / neuralsym
  Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication
  ☆33Updated 3 years ago
• otori-bird / retrosynthesis
  ☆70Updated last year
• CMACH508 / KGDiff
  Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance
  ☆35Updated last year
• ZangXuan / HiMol
  ☆27Updated 2 years ago
• coleygroup / openretro
  ☆22Updated 2 years ago
• wangxr0526 / RetroPrime
  Code for Single-step Retrosynthesis model Retroprime
  ☆40Updated 4 years ago
• koziarskilab / RGFN
  Code for "RGFN: Synthesizable Molecular Generation Using GFlowNets" (NeurIPS 2024)
  ☆26Updated 4 months ago
• Jamson-Zhong / Graph2Edits
  ☆34Updated 2 years ago
• sw32-seo / GTA
  Official code of Graph Truncated Attention for Retrosynthesis in AAAI2021
  ☆14Updated 2 years ago
• ACE-KAIST / DeepICL
  Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)
  ☆64Updated last year
• qiangbo1222 / Uni-RXN-official
  ☆28Updated last year
• SeonghwanSeo / DeepDL
  Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)
  ☆22Updated last month