Alternatives and similar repositories for hgraph2graph

Users that are interested in hgraph2graph are comparing it to the libraries listed below

• BenevolentAI / guacamol
  Benchmarks for generative chemistry
  ☆462Updated last year
• wengong-jin / icml18-jtnn
  Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)
  ☆528Updated 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…
  ☆340Updated 2 years ago
• mufeili / DL4MolecularGraph
  Literature of deep learning for graphs in Chemistry and Biology
  ☆201Updated 4 years ago
• wengong-jin / multiobj-rationale
  Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)
  ☆155Updated 2 years ago
• pschwllr / MolecularTransformer
  ☆379Updated 3 years ago
• MolecularAI / GraphINVENT
  Graph neural networks for molecular design.
  ☆372Updated 2 years ago
• calvin-zcx / moflow
  MoFlow: an invertible flow model for generating molecular graphs
  ☆137Updated 2 years ago
• drorlab / atom3d
  ATOM3D: tasks on molecules in three dimensions
  ☆310Updated 2 years ago
• MarcusOlivecrona / REINVENT
  Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning
  ☆325Updated 3 years ago
• learningmatter-mit / geom
  GEOM: Energy-annotated molecular conformations
  ☆228Updated 3 years ago
• gcorso / torsional-diffusion
  Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)
  ☆264Updated last year
• divelab / MoleculeX
  ☆167Updated 3 years ago
• gasteigerjo / dimenet
  DimeNet and DimeNet++ models, as proposed in "Directional Message Passing for Molecular Graphs" (ICLR 2020) and "Fast and Uncertainty-Awa…
  ☆326Updated last year
• EBjerrum / SMILES-enumeration
  SMILES enumeration for QSAR modelling using LSTM recurrent neural networks
  ☆240Updated 3 years ago
• yuyangw / MolCLR
  Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.
  ☆284Updated last year
• masashitsubaki / molecularGNN_smiles
  The code of a graph neural network (GNN) for molecules, which is based on learning representations of r-radius subgraphs (i.e., fingerpri…
  ☆326Updated 4 years ago
• aspuru-guzik-group / chemical_vae
  Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow
  ☆523Updated 2 years ago
• wenhao-gao / mol_opt
  ☆215Updated last year
• jingraham / neurips19-graph-protein-design
  Generative Models for Graph-Based Protein Design
  ☆278Updated 4 years ago
• ardigen / MAT
  The official implementation of the Molecule Attention Transformer.
  ☆247Updated 5 years ago
• MolecularAI / Reinvent
  ☆357Updated last month
• bp-kelley / descriptastorus
  Descriptor computation(chemistry) and (optional) storage for machine learning
  ☆261Updated 8 months ago
• chao1224 / GraphMVP
  Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)
  ☆192Updated 2 years ago
• BenevolentAI / guacamol_baselines
  Baselines models for GuacaMol benchmarks
  ☆141Updated last year
• pengxingang / Pocket2Mol
  Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets
  ☆314Updated last year
• masashitsubaki / QuantumDeepField_molecule
  Quantum deep field for molecule
  ☆220Updated 4 years ago
• tencent-ailab / grover
  This is a Pytorch implementation of the paper: Self-Supervised Graph Transformer on Large-Scale Molecular Data
  ☆355Updated 2 weeks ago
• OpenDrugAI / AttentiveFP
  ☆185Updated 2 years ago
• igashov / DiffLinker
  DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design
  ☆338Updated last year