lilleswing / jt-vae
Junction Tree Variational AutoEncoder Implementation Attempt
☆10Updated 6 years ago
Related projects ⓘ
Alternatives and complementary repositories for jt-vae
- Interpreting graph convolutional filters of target prediction network☆48Updated 5 years ago
- Molecular-GAT☆21Updated 6 years ago
- CORE: Automatic Molecule Optimization using Copy & Refine Strategy (AAAI 2020)☆15Updated last year
- Code for "Molecular Hypergraph Grammar with Its Application to Molecular Optimization"☆38Updated 4 years ago
- ☆62Updated 5 years ago
- code for Syntax-Directed Variational Autoencoder that generates programs and molecues☆79Updated 6 years ago
- Data and models (with prediction scripts) used in publications related to Apollo1060 platform☆64Updated 5 months ago
- Official Implementation for "Seq2seq Fingerprint: An Unsupervised Deep Molecular Embedding for Drug Discovery".☆40Updated 6 years ago
- Code and data for "NeVAE: A Deep Generative Model for Molecular Graphs", AAAI 2019☆54Updated 5 years ago
- ☆59Updated 6 years ago
- ☆27Updated 2 years ago
- ☆31Updated 6 years ago
- ☆49Updated 5 months ago
- ☆15Updated 6 years ago
- Chemical Property Prediction with Graph Convolutional Networks☆60Updated 4 years ago
- Efficient Learning of Non-Autoregressive Graph Variational Autoencoders for Molecular Graph Generation☆38Updated 4 years ago
- Implementation of GraphNVP(https://arxiv.org/abs/1905.11600) using PyTorch.☆12Updated 3 years ago
- Enhanced protein mutational sampling using time-lagged variational autoencoders☆29Updated 6 years ago
- DeepGS: Deep Representation Learning of Graphs and Sequences for Drug-Target Binding Affinity Prediction (ECAI 2020)☆26Updated 4 years ago
- Automatic prototype based drug generation☆13Updated 6 years ago
- An experimental repo for experimenting with PyTorch models☆35Updated last year
- code for Zagidullin et al 2021 "Comparative analysis of molecular fingerprints in prediction of drug combination effects"☆16Updated 2 years ago
- Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)☆77Updated last year
- Implementation of "Semi-supervised learning of hierarchical representations of molecules using neural message passing" (arXiv:1711.10168)☆14Updated 6 years ago
- Bayesian MPNNs for Molecular Property Prediction☆27Updated 3 years ago
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 3 years ago
- N-Gram Graph: Simple Unsupervised Representation for Graphs, NeurIPS'19 (https://arxiv.org/abs/1806.09206)☆38Updated 3 years ago
- GraphNVP: An Invertible Flow Model for Generating Molecular Graphs☆91Updated 2 years ago