Hanjun-Dai / GLN

Related projects ⓘ

Alternatives and complementary repositories for GLN

• uta-smile / RetroXpert
  ☆63Updated 3 years ago
• connorcoley / retrosim
  ☆83Updated 6 years ago
• connorcoley / rdchiral
  Wrapper for RDKit's RunReactants to improve stereochemistry handling
  ☆154Updated last year
• binghong-ml / retro_star
  Retro*: Learning Retrosynthetic Planning with Neural Guided A* Search
  ☆132Updated 2 years ago
• wengong-jin / multiobj-rationale
  Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)
  ☆140Updated 2 years ago
• bigchem / synthesis
  Contains results and data from Augmented Transformer article
  ☆34Updated 4 years ago
• nyu-dl / dl4chem-mgm
  ☆68Updated 2 years ago
• yuewan2 / Retroformer
  ☆44Updated 2 years ago
• BenevolentAI / guacamol_baselines
  Baselines models for GuacaMol benchmarks
  ☆135Updated 8 months ago
• otori-bird / retrosynthesis
  ☆61Updated 5 months ago
• calvin-zcx / moflow
  MoFlow: an invertible flow model for generating molecular graphs
  ☆125Updated last year
• Rose-STL-Lab / LIMO
  generative model for drug discovery
  ☆58Updated 11 months ago
• divelab / GraphBP
  Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]
  ☆103Updated last year
• AITRICS / FREED
  Fragment-based generative RL with Explorative Experience replay for Drug design (FREED)
  ☆50Updated 2 years ago
• DirectMolecularConfGen / DMCG
  ☆48Updated 2 years ago
• john-bradshaw / molecule-chef
  Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)
  ☆77Updated last year
• hwwang55 / MolR
  Chemical-Reaction-Aware Molecule Representation Learning
  ☆74Updated 2 years ago
• ardigen / mol-cycle-gan
  Mol-CycleGAN - a generative model for molecular optimization
  ☆75Updated 5 years ago
• stan-his / DeepFMPO
  Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"
  ☆67Updated 3 years ago
• wengong-jin / nips17-rexgen
  Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network (NIPS 2017)
  ☆145Updated 6 years ago
• MinkaiXu / CGCF-ConfGen
  Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)
  ☆45Updated 3 years ago
• vsomnath / graphretro
  Learning Graph Models for Retrosynthesis Prediction (NeurIPS 2021)
  ☆46Updated last year
• MolecularAI / PaRoutes
  Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.
  ☆70Updated 3 months ago
• jaechanglim / GNN_DTI
  ☆66Updated 4 years ago
• coleygroup / Graph2SMILES
  ☆52Updated last year
• MinkaiXu / ConfVAE-ICML21
  An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)
  ☆51Updated 3 years ago
• jkwang93 / MCMG
  MCMG_V1
  ☆69Updated last year
• pandegroup / reaction_prediction_seq2seq
  ☆65Updated 4 years ago
• ETHmodlab / virtual_libraries
  Supporting code for the paper «Generative molecular design in low data regimes»
  ☆64Updated 3 years ago
• topazape / molecular-VAE
  Implementation of the paper - Automatic chemical design using a data-driven continuous representation of molecules
  ☆43Updated 3 years ago