fllinares / neural_fingerprints_tfLinks
A TensorFlow implementation of "Convolutional Networks on Graphs for Learning Molecular Fingerprints".
☆31Updated 7 years ago
Alternatives and similar repositories for neural_fingerprints_tf
Users that are interested in neural_fingerprints_tf are comparing it to the libraries listed below
Sorting:
- Three-Dimensionally Embedded Graph Convolutional Network (3DGCN) for Molecule Interpretation☆54Updated 6 years ago
- ☆114Updated 11 months ago
- ☆54Updated 3 years ago
- ☆61Updated 6 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 6 years ago
- Deep learning-based drug-target interaction prediction / Deep belief net (DBN) based on Theano☆47Updated 6 years ago
- Interpreting graph convolutional filters of target prediction network☆48Updated 6 years ago
- Code and data for "NeVAE: A Deep Generative Model for Molecular Graphs", AAAI 2019☆54Updated 5 years ago
- PyTorch-based Neural Graph Fingerprint for Organic Molecule Representations☆27Updated 4 years ago
- Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network (NIPS 2017)☆153Updated 6 years ago
- Learning Multimodal Graph-to-Graph Translation for Molecular Optimization (ICLR 2019)☆150Updated 6 years ago
- ☆49Updated 7 years ago
- ☆59Updated 6 years ago
- Deep Generative Models for Drug Combination (Graph Set) Generation given Hierarchical Disease Network Embedding☆30Updated 2 years ago
- ☆63Updated 6 years ago
- github for "Molecular generative model based on conditional variational autoencoder for de novo molecular design"☆104Updated 3 years ago
- Chemical Property Prediction with Graph Convolutional Networks☆60Updated 5 years ago
- ☆67Updated 4 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
- Official Implementation for "Seq2seq Fingerprint: An Unsupervised Deep Molecular Embedding for Drug Discovery".☆39Updated 7 years ago
- Similarity Ensemble Approach with deep learning substance fingerprints☆61Updated 8 years ago
- ☆67Updated 3 years ago
- Graph neural network (GNN) for molecular property prediction (3D structure)☆98Updated 4 years ago
- ☆25Updated 4 years ago
- ☆7Updated 8 years ago
- ☆43Updated 2 years ago
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 3 years ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆46Updated 3 years ago
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆155Updated 2 years ago
- AAAI 2020: Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-like Molecules☆35Updated 3 years ago