fllinares / neural_fingerprints_tf
A TensorFlow implementation of "Convolutional Networks on Graphs for Learning Molecular Fingerprints".
☆31Updated 7 years ago
Related projects ⓘ
Alternatives and complementary repositories for neural_fingerprints_tf
- Three-Dimensionally Embedded Graph Convolutional Network (3DGCN) for Molecule Interpretation☆55Updated 5 years ago
- ☆60Updated 5 years ago
- This is the repository containing the source code for my Master's thesis research, about predicting drug-target interaction using deep le…☆42Updated 5 years ago
- Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network (NIPS 2017)☆145Updated 6 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
- ☆7Updated 8 years ago
- Deep learning-based drug-target interaction prediction / Deep belief net (DBN) based on Theano☆48Updated 5 years ago
- ☆50Updated 3 years ago
- ☆115Updated 3 months ago
- Deep Generative Models for Drug Combination (Graph Set) Generation given Hierarchical Disease Network Embedding☆30Updated last year
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆140Updated 2 years ago
- Interpreting graph convolutional filters of target prediction network☆48Updated 5 years ago
- Work on designing a graph co-attention algorithm.☆18Updated last year
- ☆49Updated 7 years ago
- Automatic prototype based drug generation☆13Updated 6 years ago
- NeoDTI: Neural integration of neighbor information from a heterogeneous network for discovering new drug-target interactions☆74Updated 3 years ago
- github for "Molecular generative model based on conditional variational autoencoder for de novo molecular design"☆99Updated 2 years ago
- Official Implementation for "Seq2seq Fingerprint: An Unsupervised Deep Molecular Embedding for Drug Discovery".☆40Updated 6 years ago
- ☆59Updated 6 years ago
- Learning Multimodal Graph-to-Graph Translation for Molecular Optimization (ICLR 2019)☆148Updated 5 years ago
- GraphNVP: An Invertible Flow Model for Generating Molecular Graphs☆91Updated 2 years ago
- Heterogeneous Molecular Graph Neural Network☆28Updated 4 years ago
- PyTorch-based Neural Graph Fingerprint for Organic Molecule Representations☆26Updated 4 years ago
- AAAI 2020: Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-like Molecules☆35Updated 2 years ago
- InterpretableDTIP☆19Updated 6 years ago
- ☆62Updated 5 years ago
- ☆81Updated last year
- Similarity Ensemble Approach with deep learning substance fingerprints☆61Updated 8 years ago
- Recent application of graph neural network in drug discovery☆10Updated 4 years ago