aspuru-guzik-group / chemical_vaeLinks
Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow
☆528Updated 2 years ago
Alternatives and similar repositories for chemical_vae
Users that are interested in chemical_vae are comparing it to the libraries listed below
Sorting:
- Benchmarks for generative chemistry☆473Updated last year
- Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning☆327Updated 4 years ago
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆791Updated 3 months ago
- Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models☆918Updated last year
- a molecular descriptor calculator☆427Updated last year
- ☆361Updated 3 months ago
- Hierarchical Generation of Molecular Graphs using Structural Motifs☆408Updated 3 years ago
- Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures☆277Updated 2 years ago
- ☆390Updated 3 years ago
- Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)☆532Updated 2 years ago
- Deep Reinforcement Learning for de-novo Drug Design☆362Updated 3 years ago
- A repository of update in molecular dynamics field by recent progress in machine learning and deep learning.☆327Updated 4 years ago
- SMILES enumeration for QSAR modelling using LSTM recurrent neural networks☆245Updated 3 years ago
- The code of a graph neural network (GNN) for molecules, which is based on learning representations of r-radius subgraphs (i.e., fingerpri…☆329Updated 4 years ago
- Literature of deep learning for graphs in Chemistry and Biology☆201Updated 4 years ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆266Updated 10 months ago
- Software package for computer aided synthesis planning☆237Updated last year
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆242Updated 2 years ago
- Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda e…☆345Updated 2 years ago
- Quantum deep field for molecule☆222Updated 4 years ago
- Official Python client for accessing ChEMBL API☆415Updated 7 months ago
- Tutorials to learn how to work with the RDKit☆294Updated 2 years ago
- Graph neural networks for molecular design.☆373Updated 2 years ago
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆326Updated last month
- A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at Astr…☆188Updated 2 years ago
- Code repo for optimizing distributions of molecules.☆126Updated 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
- A Python wrapper for PaDEL-Descriptor software☆213Updated 4 months ago
- Converts an xyz file to an RDKit mol object☆272Updated 7 months ago
- Template-free prediction of organic reaction outcomes☆157Updated 5 years ago