wengong-jin / chempropLinks
Chemical Property Prediction with Graph Convolutional Networks
☆60Updated 5 years ago
Alternatives and similar repositories for chemprop
Users that are interested in chemprop are comparing it to the libraries listed below
Sorting:
- Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network (NIPS 2017)☆158Updated 6 years ago
- Mol-CycleGAN - a generative model for molecular optimization☆78Updated 6 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
- Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)☆79Updated 2 years ago
- ☆63Updated 6 years ago
- Data and models (with prediction scripts) used in publications related to Apollo1060 platform☆65Updated last year
- ☆68Updated 3 years ago
- ☆50Updated last year
- Template-free prediction of organic reaction outcomes☆159Updated 6 years ago
- Code for our paper "Barking up the right tree: an approach to search over molecule synthesis DAGs"☆47Updated last year
- ☆85Updated 7 years ago
- ☆49Updated 8 years ago
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆81Updated 4 years ago
- Baselines models for GuacaMol benchmarks☆143Updated last year
- Novel molecules from a reference shape!☆83Updated last year
- Official Implementation for "Seq2seq Fingerprint: An Unsupervised Deep Molecular Embedding for Drug Discovery".☆39Updated 7 years ago
- Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network☆134Updated 2 years ago
- Code repo for optimizing distributions of molecules.☆129Updated 6 years ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆83Updated 5 years ago
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆161Updated 3 years ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆131Updated last year
- Fréchet ChemNet Distance: A quality measure for generative models for molecules☆85Updated last year
- ☆59Updated 6 years ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆177Updated 2 years ago
- Code for the paper "A Deep Generative Model for Fragment-Based Molecule Generation" (AISTATS 2020)☆67Updated 2 years ago
- ☆65Updated 5 years ago
- ☆113Updated 7 years ago
- github for "Molecular generative model based on conditional variational autoencoder for de novo molecular design"☆107Updated 3 years ago
- A Recurrent Neural Network implementation that uses SMILES strings to generate molecules from GDB-13☆30Updated 6 years ago
- Literature of deep learning for graphs in Chemistry and Biology☆202Updated 4 years ago