yongqyu / MolGAN-pytorch
Pytroch implementation of MolGAN: An implicit generative model for small molecular graphs (https://arxiv.org/abs/1805.11973)
☆168Updated 6 years ago
Alternatives and similar repositories for MolGAN-pytorch:
Users that are interested in MolGAN-pytorch are comparing it to the libraries listed below
- Learning Multimodal Graph-to-Graph Translation for Molecular Optimization (ICLR 2019)☆149Updated 6 years ago
- Tensorflow implementation of MolGAN: An implicit generative model for small molecular graphs☆269Updated last year
- MoFlow: an invertible flow model for generating molecular graphs☆134Updated last year
- Sample code for Constrained Graph Variational Autoencoders☆235Updated last year
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆147Updated 2 years ago
- ☆165Updated 3 years ago
- ☆58Updated 6 years ago
- ☆177Updated last year
- Code and data for "NeVAE: A Deep Generative Model for Molecular Graphs", AAAI 2019☆54Updated 5 years ago
- Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)☆182Updated 2 years ago
- Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)☆521Updated 2 years ago
- ☆53Updated 3 years ago
- Hierarchical Generation of Molecular Graphs using Structural Motifs☆391Updated 2 years ago
- Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network (NIPS 2017)☆147Updated 6 years ago
- GraphNVP: An Invertible Flow Model for Generating Molecular Graphs☆92Updated 2 years ago
- Code for "Multi-Objective De Novo Drug Design with Conditional Graph Generative Model" (https://arxiv.org/abs/1801.07299)☆137Updated 6 years ago
- ☆68Updated 2 years ago
- Literature of deep learning for graphs in Chemistry and Biology☆198Updated 4 years ago
- Graph Neural Networks for Quantum Chemistry☆126Updated 6 years ago
- Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network☆124Updated 2 years ago
- Implementation of Learning Gradient Fields for Molecular Conformation Generation (ICML 2021).☆165Updated 3 years ago
- Baselines models for GuacaMol benchmarks☆137Updated last year
- Graph neural network (GNN) for molecular property prediction (3D structure)☆95Updated 4 years ago
- Three-Dimensionally Embedded Graph Convolutional Network (3DGCN) for Molecule Interpretation☆55Updated 5 years ago
- Mol-CycleGAN - a generative model for molecular optimization☆75Updated 6 years ago
- Hierarchical Inter-Message Passing for Learning on Molecular Graphs☆77Updated 3 years ago
- The official implementation of the Molecule Attention Transformer.☆243Updated 4 years ago
- Open source implementation of "Neural Message Passing for Quantum Chemistry"☆235Updated 7 years ago
- DimeNet and DimeNet++ models, as proposed in "Directional Message Passing for Molecular Graphs" (ICLR 2020) and "Fast and Uncertainty-Awa…☆314Updated last year
- github for "Molecular generative model based on conditional variational autoencoder for de novo molecular design"☆101Updated 2 years ago