Alternatives and similar repositories for PDVN:

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

• coleygroup / Graph2SMILES
  ☆53Updated last year
• snu-micc / LocalMapper
  Precise reaction atom-to-atom mapping with LocalMapper
  ☆31Updated 8 months ago
• MolecularAI / PaRoutes
  Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.
  ☆73Updated 6 months ago
• uta-smile / RetroXpert
  ☆63Updated 3 years ago
• THUNLP-MT / PS-VAE
  This repo contains the codes for our paper: Molecule Generation by Principal Subgraph Mining and Assembling.
  ☆39Updated 9 months ago
• otori-bird / retrosynthesis
  ☆68Updated 9 months ago
• HXYfighter / MolRL-MGPT
  NeurIPS 2023 paper: De novo Drug Design using Reinforcement Learning with Multiple GPT Agents
  ☆29Updated 10 months ago
• wenhao-gao / synformer
  ☆36Updated last month
• qiangbo1222 / HierDiff
  Implementation of ICML2023 paper : Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D
  ☆42Updated last year
• MIRALab-USTC / AI4Sci-MiCaM
  This is the code of paper "De Novo Molecular Generation via Connection-aware Motif Mining". Zijie Geng, Shufang Xie, Yingce Xia, Lijun Wu…
  ☆53Updated last month
• HankerWu / TamGent
  Tailoring Molecules for Protein Pockets: a Transformer-based Generative Solution for Structured-based Drug Design
  ☆20Updated last year
• coleygroup / openretro
  ☆24Updated last year
• bigchem / synthesis
  Contains results and data from Augmented Transformer article
  ☆34Updated 4 years ago
• yuewan2 / Retroformer
  ☆46Updated 2 years ago
• chao1224 / GeoSSL
  GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…
  ☆45Updated last year
• Jamson-Zhong / Graph2Edits
  ☆29Updated last year
• zaixizhang / DrugGPS_ICML23
  Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"
  ☆29Updated last year
• snu-micc / BR-SAScore
  Building-block and reaction-aware SAScore
  ☆13Updated this week
• mirunacrt / synflownet
  A GFlowNet with a chemical synthesis action space.
  ☆46Updated 3 weeks ago
• DirectMolecularConfGen / DMCG
  ☆48Updated 2 years ago
• SongtaoLiu0823 / FusionRetro
  [ICML 2023] FusionRetro: Molecule Representation Fusion via In-Context Learning for Retrosynthetic Planning
  ☆21Updated 4 months ago
• linminhtoo / neuralsym
  Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication
  ☆31Updated 2 years ago
• eyalmazuz / MolGen
  ☆22Updated this week
• binghong-ml / retro_star
  Retro*: Learning Retrosynthetic Planning with Neural Guided A* Search
  ☆139Updated 2 years ago
• jfjoung / mechanism_prediction
  ☆19Updated 7 months ago
• futianfan / DST
  (differentiable) gradient-based optimization on a chemical graph for de novo molecule design/optimization (ICLR 2022)
  ☆27Updated last year
• Rose-STL-Lab / LIMO
  generative model for drug discovery
  ☆59Updated last year
• igashov / RetroBridge
  RetroBridge: Markov Bridge Model for Retrosynthesis Planning
  ☆28Updated 10 months ago
• jkwang93 / ChemistGA
  ☆24Updated 2 years ago
• ml-jku / mhn-react
  Modern Hopfield Network (MHN) for template relevance prediction
  ☆43Updated last year