Alternatives and similar repositories for molecularGNN_3Dstructure

Users that are interested in molecularGNN_3Dstructure are comparing it to the libraries listed below

• jaechanglim / CVAE
  github for "Molecular generative model based on conditional variational autoencoder for de novo molecular design"
  ☆107Updated 3 years ago
• nyu-dl / dl4chem-mgm
  ☆69Updated 3 years ago
• ardigen / mol-cycle-gan
  Mol-CycleGAN - a generative model for molecular optimization
  ☆78Updated 6 years ago
• john-bradshaw / molecule-chef
  Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)
  ☆80Updated 2 years ago
• connorcoley / rexgen_direct
  Template-free prediction of organic reaction outcomes
  ☆161Updated 6 years ago
• divelab / MoleculeX
  ☆171Updated 3 years ago
• nyu-dl / dl4chem-geometry
  ☆63Updated 6 years ago
• aksub99 / MolDQN-pytorch
  A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".
  ☆80Updated 2 years ago
• aksub99 / molecular-vae
  Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"
  ☆68Updated 4 years ago
• atomistic-machine-learning / G-SchNet
  G-SchNet - a generative model for 3d molecular structures
  ☆145Updated 2 years ago
• BenevolentAI / guacamol_baselines
  Baselines models for GuacaMol benchmarks
  ☆145Updated last year
• GLambard / Molecules_Dataset_Collection
  Collection of data sets of molecules for a validation of properties inference
  ☆115Updated 7 years ago
• deepchem / moleculenet
  Moleculenet.ai Datasets And Splits
  ☆105Updated 4 years ago
• SeongokRyu / augmented-GCN
  ☆59Updated 7 years ago
• marcopodda / fragment-based-dgm
  Code for the paper "A Deep Generative Model for Fragment-Based Molecule Generation" (AISTATS 2020)
  ☆67Updated 3 years ago
• edvardlindelof / graph-neural-networks-for-drug-discovery
  ☆99Updated 5 years ago
• MinkaiXu / ConfVAE-ICML21
  An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)
  ☆51Updated 4 years ago
• blackmints / 3DGCN
  Three-Dimensionally Embedded Graph Convolutional Network (3DGCN) for Molecule Interpretation
  ☆54Updated 6 years ago
• topazape / molecular-VAE
  Implementation of the paper - Automatic chemical design using a data-driven continuous representation of molecules
  ☆47Updated 4 years ago
• wengong-jin / multiobj-rationale
  Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)
  ☆165Updated 3 years ago
• wengong-jin / nips17-rexgen
  Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network (NIPS 2017)
  ☆160Updated 7 years ago
• undeadpixel / reinvent-randomized
  Recurrent Neural Network using randomized SMILES strings to generate molecules
  ☆93Updated 5 years ago
• jrwnter / mso
  Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…
  ☆81Updated 4 years ago
• ETHmodlab / virtual_libraries
  Supporting code for the paper «Generative molecular design in low data regimes»
  ☆64Updated 4 years ago
• connorcoley / conv_qsar_fast
  ☆49Updated 8 years ago
• aspuru-guzik-group / stoned-selfies
  This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…
  ☆132Updated last year
• jensengroup / GB_GA
  Graph-based genetic algorithm
  ☆94Updated 4 years ago
• undeadpixel / reinvent-scaffold-decorator
  A SMILES-based encoder-decoder architecture for molecular scaffold decoration
  ☆83Updated 5 years ago
• mufeili / DL4MolecularGraph
  Literature of deep learning for graphs in Chemistry and Biology
  ☆201Updated 5 years ago
• yvquanli / TrimNet
  Code for paper "TrimNet: learning molecular representation from triplet messages for biomedicine "
  ☆58Updated 2 years ago