Alternatives and similar repositories for NERF

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

• uta-smile / RetroXpert
  ☆64Updated 4 years ago
• ziqi92 / Modof
  Molecule Optimization via Fragment-based Generative Models
  ☆42Updated 2 years ago
• coleygroup / Graph2SMILES
  ☆64Updated 2 years ago
• bigchem / synthesis
  Contains results and data from Augmented Transformer article
  ☆39Updated 5 years ago
• jfjoung / mechanism_prediction
  ☆31Updated last year
• linminhtoo / neuralsym
  Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication
  ☆34Updated 3 years ago
• otori-bird / retrosynthesis
  ☆73Updated last year
• papercodekl / MolecularGET
  ☆16Updated 5 years ago
• knu-lcbc / RetroTRAE
  Retrosynthetic prediction with Atom Environments
  ☆38Updated 2 years ago
• wenhao-gao / synformer
  ☆68Updated 11 months ago
• zaixizhang / DrugGPS_ICML23
  Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"
  ☆30Updated last year
• m-mokaya / RIOP
  ☆17Updated 2 years ago
• jiaor17 / 3D-EMGP
  [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"
  ☆33Updated last year
• seokhokang / reaction_yield_nn
  Uncertainty-aware prediction of chemical reaction yields with graph neural networks
  ☆25Updated last year
• jaechanglim / GGM
  graph generative model for molecule
  ☆40Updated 5 years ago
• ZangXuan / HiMol
  ☆27Updated 2 years ago
• keiradams / SQUID
  Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"
  ☆67Updated last year
• ninglab / Modof
  The implementation of Modof for Molecule Optimization
  ☆30Updated 2 years ago
• koziarskilab / RGFN
  Code for "RGFN: Synthesizable Molecular Generation Using GFlowNets" (NeurIPS 2024)
  ☆26Updated 6 months ago
• Jamson-Zhong / Graph2Edits
  ☆36Updated 2 years ago
• DirectMolecularConfGen / DMCG
  ☆60Updated 3 years ago
• coleygroup / openretro
  ☆23Updated 2 years ago
• ejklike / tied-twoway-transformer
  ☆10Updated 4 years ago
• wujialu / MF-SuP-pKa
  Pytorch implementation of “MF-SuP-pKa: multi-fidelity modeling with subgraph pooling mechanism for pKa prediction”
  ☆20Updated 2 years ago
• MorganCThomas / SMILES-RNN
  Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation
  ☆65Updated last month
• juanniwu / t-SMILES
  ☆37Updated 8 months ago
• wzxxxx / Substructure-Mask-Explanation
  structure-based explanation methods
  ☆28Updated last year
• qiangbo1222 / Uni-RXN-official
  ☆27Updated last year
• longlongman / DESERT
  Zero-Shot 3D Drug Design by Sketching and Generating (NeurIPS 2022)
  ☆35Updated 3 years ago
• wangyu-sd / RetroExplainer
  RetroExplainer: A chemical knowledge and deep-leaning guided molecular assembly approach for retrosynthesis prediction with quantitative …
  ☆79Updated 2 years ago