HIPS / neural-fingerprint
Convolutional nets which can take molecular graphs of arbitrary size as input.
☆495Updated 6 years ago
Related projects ⓘ
Alternatives and complementary repositories for neural-fingerprint
- Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)☆514Updated last year
- Code for the "Grammar Variational Autoencoder" https://arxiv.org/abs/1703.01925☆269Updated 4 years ago
- Our own implementation of Neural Message Passing for Computer Vision paper☆338Updated 4 years ago
- Open source implementation of "Neural Message Passing for Quantum Chemistry"☆235Updated 7 years ago
- A project to enable optimization of molecules by transforming them to and from a continuous representation.☆154Updated 7 years ago
- Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow☆491Updated last year
- Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models☆827Updated 4 months ago
- Hierarchical Generation of Molecular Graphs using Structural Motifs☆377Updated 2 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…☆297Updated 3 years ago
- Benchmarks for generative chemistry☆413Updated 8 months ago
- Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures☆254Updated 2 years ago
- Sample code for Constrained Graph Variational Autoencoders☆230Updated last year
- ☆346Updated 2 years ago
- Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning☆310Updated 3 years ago
- Python package for graph neural networks in chemistry and biology☆728Updated last year
- Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network (NIPS 2017)☆145Updated 6 years ago
- Literature of deep learning for graphs in Chemistry and Biology☆197Updated 3 years ago
- ☆342Updated 2 years ago
- Objective-Reinforced Generative Adversarial Networks (ORGAN) for Sequence Generation Models☆238Updated last year
- Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry☆634Updated last year
- Autoencoder network for learning a continuous representation of molecular structures.☆520Updated 3 months ago
- DimeNet and DimeNet++ models, as proposed in "Directional Message Passing for Molecular Graphs" (ICLR 2020) and "Fast and Uncertainty-Awa…☆293Updated last year
- Deep Reinforcement Learning for de-novo Drug Design☆352Updated 2 years ago
- Code for "Multi-Objective De Novo Drug Design with Conditional Graph Generative Model" (https://arxiv.org/abs/1801.07299)☆135Updated 5 years ago
- The official implementation of the Molecule Attention Transformer.☆239Updated 4 years ago
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆674Updated 2 months ago
- Learning Multimodal Graph-to-Graph Translation for Molecular Optimization (ICLR 2019)☆147Updated 5 years ago
- Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda e…☆313Updated last year
- ☆415Updated 5 years ago
- Code repo for optimizing distributions of molecules.☆127Updated 5 years ago