priba / nmp_qcLinks
Our own implementation of Neural Message Passing for Computer Vision paper
☆342Updated 5 years ago
Alternatives and similar repositories for nmp_qc
Users that are interested in nmp_qc are comparing it to the libraries listed below
Sorting:
- Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)☆527Updated 2 years ago
- Tensorflow implementation of MolGAN: An implicit generative model for small molecular graphs☆274Updated last year
- Convolutional nets which can take molecular graphs of arbitrary size as input.☆497Updated 7 years ago
- Open source implementation of "Neural Message Passing for Quantum Chemistry"☆236Updated 7 years ago
- Lanczos Network, Graph Neural Networks, Deep Graph Convolutional Networks, Deep Learning on Graph Structured Data, QM8 Quantum Chemistry …☆314Updated 5 years ago
- Learning Multimodal Graph-to-Graph Translation for Molecular Optimization (ICLR 2019)☆150Updated 6 years ago
- Sample code for Constrained Graph Variational Autoencoders☆235Updated 2 years ago
- Code for the "Grammar Variational Autoencoder" https://arxiv.org/abs/1703.01925☆275Updated 5 years ago
- Multi-View Spectral Graph Convolution with Consistent Edge Attention for Molecular Modeling☆203Updated 3 years ago
- ☆353Updated 2 years ago
- A project to enable optimization of molecules by transforming them to and from a continuous representation.☆155Updated 8 years ago
- Pytroch implementation of MolGAN: An implicit generative model for small molecular graphs (https://arxiv.org/abs/1805.11973)☆171Updated 6 years ago
- GraphRNN: Generating Realistic Graphs with Deep Auto-regressive Models☆721Updated 3 years ago
- Collection of graph neural networks in pytorch☆50Updated 7 years ago
- PyTorch implementation of spectral graph ConvNets, NeurIPS’16☆290Updated 7 years ago
- Graph Neural Networks for Quantum Chemistry☆127Updated 7 years ago
- code for Syntax-Directed Variational Autoencoder that generates programs and molecues☆78Updated 6 years ago
- ☆423Updated 6 years ago
- ☆114Updated 10 months ago
- DimeNet and DimeNet++ models, as proposed in "Directional Message Passing for Molecular Graphs" (ICLR 2020) and "Fast and Uncertainty-Awa…☆322Updated last year
- Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network (NIPS 2017)☆153Updated 6 years ago
- Molecular AutoEncoder in PyTorch☆90Updated 5 years ago
- Chemical Property Prediction with Graph Convolutional Networks☆60Updated 5 years ago
- Code for "Multi-Objective De Novo Drug Design with Conditional Graph Generative Model" (https://arxiv.org/abs/1801.07299)☆138Updated 6 years ago
- Objective-Reinforced Generative Adversarial Networks (ORGAN) for Sequence Generation Models☆242Updated 2 years ago
- An implementation of "MixHop: Higher-Order Graph Convolutional Architectures via Sparsified Neighborhood Mixing" (ICML 2019).☆405Updated 2 years ago
- The official implementation of the Molecule Attention Transformer.☆246Updated 5 years ago
- ☆43Updated 2 years ago
- Efficient Graph Generation with Graph Recurrent Attention Networks, Deep Generative Model of Graphs, Graph Neural Networks, NeurIPS 2019☆478Updated last year
- Code and data for "NeVAE: A Deep Generative Model for Molecular Graphs", AAAI 2019☆54Updated 5 years ago