wengong-jin / hgraph2graph

Related projects: ⓘ

• wengong-jin / icml18-jtnn
  Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)
  ☆509Updated last year
• BenevolentAI / guacamol
  Benchmarks for generative chemistry
  ☆405Updated 7 months ago
• wengong-jin / multiobj-rationale
  Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)
  ☆138Updated last year
• drorlab / atom3d
  ATOM3D: tasks on molecules in three dimensions
  ☆298Updated last year
• mufeili / DL4MolecularGraph
  Literature of deep learning for graphs in Chemistry and Biology
  ☆197Updated 3 years ago
• MolecularAI / GraphINVENT
  Graph neural networks for molecular design.
  ☆361Updated last year
• pschwllr / MolecularTransformer
  ☆339Updated 2 years ago
• bp-kelley / descriptastorus
  Descriptor computation(chemistry) and (optional) storage for machine learning
  ☆222Updated 4 months ago
• MarcusOlivecrona / REINVENT
  Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning
  ☆310Updated 3 years ago
• divelab / MoleculeX
  ☆160Updated 2 years ago
• DSPsleeporg / smiles-transformer
  Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda e…
  ☆306Updated last year
• EBjerrum / SMILES-enumeration
  SMILES enumeration for QSAR modelling using LSTM recurrent neural networks
  ☆215Updated 2 years ago
• ehoogeboom / e3_diffusion_for_molecules
  ☆427Updated 2 years ago
• MolecularAI / Reinvent
  ☆337Updated 11 months ago
• calvin-zcx / moflow
  MoFlow: an invertible flow model for generating molecular graphs
  ☆122Updated last year
• ardigen / MAT
  The official implementation of the Molecule Attention Transformer.
  ☆234Updated 4 years ago
• OpenDrugAI / AttentiveFP
  ☆163Updated last year
• jingraham / neurips19-graph-protein-design
  Generative Models for Graph-Based Protein Design
  ☆250Updated 3 years ago
• jrwnter / cddd
  Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…
  ☆218Updated last year
• aspuru-guzik-group / chemical_vae
  Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow
  ☆482Updated last year
• samoturk / mol2vec
  Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures
  ☆253Updated 2 years ago
• gasteigerjo / dimenet
  DimeNet and DimeNet++ models, as proposed in "Directional Message Passing for Molecular Graphs" (ICLR 2020) and "Fast and Uncertainty-Awa…
  ☆286Updated 11 months ago
• yongqyu / MolGAN-pytorch
  Pytroch implementation of MolGAN: An implicit generative model for small molecular graphs (https://arxiv.org/abs/1805.11973)
  ☆161Updated 5 years ago
• wenhao-gao / mol_opt
  ☆172Updated 3 months ago
• yuyangw / MolCLR
  Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.
  ☆243Updated 10 months ago
• BenevolentAI / guacamol_baselines
  Baselines models for GuacaMol benchmarks
  ☆133Updated 7 months ago
• gcorso / torsional-diffusion
  Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)
  ☆250Updated 7 months ago
• nicola-decao / MolGAN
  Tensorflow implementation of MolGAN: An implicit generative model for small molecular graphs
  ☆256Updated 10 months ago
• torchmd / torchmd-net
  Training neural network potentials
  ☆320Updated 3 weeks ago
• kexinhuang12345 / MolTrans
  MolTrans: Molecular Interaction Transformer for Drug Target Interaction Prediction (Bioinformatics)
  ☆175Updated 2 years ago