lilleswing / jt-vaeLinks
Junction Tree Variational AutoEncoder Implementation Attempt
☆10Updated 7 years ago
Alternatives and similar repositories for jt-vae
Users that are interested in jt-vae are comparing it to the libraries listed below
Sorting:
- CORE: Automatic Molecule Optimization using Copy & Refine Strategy (AAAI 2020)☆17Updated last year
- Interpreting graph convolutional filters of target prediction network☆48Updated 6 years ago
- Molecular-GAT☆21Updated 7 years ago
- Code and data for "NeVAE: A Deep Generative Model for Molecular Graphs", AAAI 2019☆54Updated 5 years ago
- ☆31Updated 6 years ago
- Code for "Molecular Hypergraph Grammar with Its Application to Molecular Optimization"☆39Updated 6 months ago
- Data and models (with prediction scripts) used in publications related to Apollo1060 platform☆64Updated last year
- PyTorch-based Neural Graph Fingerprint for Organic Molecule Representations☆27Updated 4 years ago
- A novel hybrid method for generating molecules with desired property scores.☆42Updated 3 years ago
- ☆59Updated 6 years ago
- Official Implementation for "Seq2seq Fingerprint: An Unsupervised Deep Molecular Embedding for Drug Discovery".☆39Updated 7 years ago
- Source code for ICLR 2021 paper: "Molecule Optimization by Explainable Evolution"☆30Updated 4 years ago
- ☆28Updated 2 years ago
- ☆11Updated 4 years ago
- ☆73Updated 2 years ago
- Enhanced protein mutational sampling using time-lagged variational autoencoders☆30Updated 6 years ago
- ☆63Updated 6 years ago
- Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)☆79Updated last year
- ☆43Updated 2 years ago
- Implementation of "Semi-supervised learning of hierarchical representations of molecules using neural message passing" (arXiv:1711.10168)☆14Updated 7 years ago
- DeepGS: Deep Representation Learning of Graphs and Sequences for Drug-Target Binding Affinity Prediction (ECAI 2020)☆26Updated 4 years ago
- Code pipeline for the PaccMann^RL in iScience: https://www.cell.com/iscience/fulltext/S2589-0042(21)00237-6☆33Updated 3 years ago
- Chemical Property Prediction with Graph Convolutional Networks☆60Updated 5 years ago
- GraphNVP: An Invertible Flow Model for Generating Molecular Graphs☆93Updated 3 years ago
- ☆50Updated last year
- code for Syntax-Directed Variational Autoencoder that generates programs and molecues☆78Updated 6 years ago
- ☆37Updated 4 years ago
- Retrosynthesis by template prediction (a la Segler and Waller)☆30Updated 6 years ago
- ☆49Updated 7 years ago
- ☆25Updated 4 years ago