wengong-jin / nips17-rexgen
Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network (NIPS 2017)
☆150Updated 6 years ago
Alternatives and similar repositories for nips17-rexgen:
Users that are interested in nips17-rexgen are comparing it to the libraries listed below
- Template-free prediction of organic reaction outcomes☆153Updated 5 years ago
- Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network☆124Updated 2 years ago
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆150Updated 2 years ago
- Chemical Property Prediction with Graph Convolutional Networks☆60Updated 5 years ago
- ☆84Updated 7 years ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆157Updated last year
- Mol-CycleGAN - a generative model for molecular optimization☆75Updated 6 years ago
- ☆165Updated 3 years ago
- Baselines models for GuacaMol benchmarks☆138Updated last year
- Code for "Multi-Objective De Novo Drug Design with Conditional Graph Generative Model" (https://arxiv.org/abs/1801.07299)☆137Updated 6 years ago
- Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)☆77Updated last year
- Literature of deep learning for graphs in Chemistry and Biology☆198Updated 4 years ago
- Graph neural network (GNN) for molecular property prediction (3D structure)☆98Updated 4 years ago
- ☆114Updated 7 years ago
- ☆65Updated 3 years ago
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆175Updated 3 years ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Updated 5 years ago
- ☆66Updated 5 years ago
- ☆59Updated 6 years ago
- ☆68Updated 2 years ago
- Official Implementation for "Seq2seq Fingerprint: An Unsupervised Deep Molecular Embedding for Drug Discovery".☆39Updated 7 years ago
- Code repo for optimizing distributions of molecules.☆130Updated 6 years ago
- ☆49Updated 7 years ago
- Learning Multimodal Graph-to-Graph Translation for Molecular Optimization (ICLR 2019)☆150Updated 6 years ago
- ☆63Updated 5 years ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆254Updated 5 months ago
- ☆182Updated 2 years ago
- Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures☆264Updated 2 years ago
- ☆369Updated 3 years ago
- MoFlow: an invertible flow model for generating molecular graphs☆135Updated 2 years ago