pfnet-research / graph-nvp
GraphNVP: An Invertible Flow Model for Generating Molecular Graphs
☆92Updated 2 years ago
Alternatives and similar repositories for graph-nvp:
Users that are interested in graph-nvp are comparing it to the libraries listed below
- ☆53Updated 3 years ago
- Learning Multimodal Graph-to-Graph Translation for Molecular Optimization (ICLR 2019)☆150Updated 6 years ago
- ☆62Updated 5 years ago
- Code and data for "NeVAE: A Deep Generative Model for Molecular Graphs", AAAI 2019☆54Updated 5 years ago
- MoFlow: an invertible flow model for generating molecular graphs☆135Updated 2 years ago
- Pytroch implementation of MolGAN: An implicit generative model for small molecular graphs (https://arxiv.org/abs/1805.11973)☆169Updated 6 years ago
- ☆68Updated 2 years ago
- Implementation of Learning Gradient Fields for Molecular Conformation Generation (ICML 2021).☆165Updated 3 years ago
- Hierarchical Inter-Message Passing for Learning on Molecular Graphs☆78Updated 3 years ago
- Energy-based models for atomic-resolution protein conformations☆97Updated 3 years ago
- Implementation of the paper - Automatic chemical design using a data-driven continuous representation of molecules☆46Updated 4 years ago
- Pytorch reimplementation of Molecule Attention Transformer, which uses a transformer to tackle the graph-like structure of molecules☆58Updated 4 years ago
- Data and models (with prediction scripts) used in publications related to Apollo1060 platform☆64Updated 9 months ago
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 3 years ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆46Updated 3 years ago
- Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)☆77Updated last year
- Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network☆125Updated 2 years ago
- Code for "Molecular Hypergraph Grammar with Its Application to Molecular Optimization"☆39Updated 3 months ago
- Chemical Property Prediction with Graph Convolutional Networks☆60Updated 5 years ago
- Code for our paper "Barking up the right tree: an approach to search over molecule synthesis DAGs"☆45Updated 11 months ago
- ☆58Updated 6 years ago
- Generative model for molecular distance geometry☆39Updated 2 years ago
- ☆165Updated 3 years ago
- ☆114Updated 8 months ago
- Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network (NIPS 2017)☆149Updated 6 years ago
- ☆81Updated last year
- ☆42Updated last year
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆147Updated 2 years ago
- Repository for Autobahn: Automorphism Based Graph Neural Networks☆29Updated 3 years ago
- ☆50Updated 10 months ago