masashitsubaki / molecularGNN_smilesLinks
The code of a graph neural network (GNN) for molecules, which is based on learning representations of r-radius subgraphs (i.e., fingerprints) in molecules.
☆329Updated 5 years ago
Alternatives and similar repositories for molecularGNN_smiles
Users that are interested in molecularGNN_smiles are comparing it to the libraries listed below
Sorting:
- Quantum deep field for molecule☆225Updated 4 years ago
- Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda e…☆348Updated 2 years ago
- Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures☆281Updated 3 years ago
- SMILES enumeration for QSAR modelling using LSTM recurrent neural networks☆246Updated 3 years ago
- Literature of deep learning for graphs in Chemistry and Biology☆202Updated 4 years ago
- ☆397Updated 3 years ago
- Hierarchical Generation of Molecular Graphs using Structural Motifs☆414Updated 3 years ago
- Graph neural network (GNN) for molecular property prediction (3D structure)☆104Updated 5 years ago
- ☆187Updated 2 years ago
- ☆171Updated 3 years ago
- This is a code for compound-protein interaction (CPI) prediction based on a graph neural network (GNN) for compounds and a convolutional …☆165Updated 5 years ago
- The official implementation of the Molecule Attention Transformer.☆251Updated 5 years ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆269Updated last year
- Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.☆302Updated 2 years ago
- Graph neural networks for molecular design.☆378Updated 2 years ago
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆242Updated 2 years ago
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆163Updated 3 years ago
- DimeNet and DimeNet++ models, as proposed in "Directional Message Passing for Molecular Graphs" (ICLR 2020) and "Fast and Uncertainty-Awa…☆345Updated 2 years ago
- bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.☆475Updated last year
- Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow☆539Updated 2 years ago
- Pytroch implementation of MolGAN: An implicit generative model for small molecular graphs (https://arxiv.org/abs/1805.11973)☆174Updated 7 years ago
- MolRep: A Deep Representation Learning Library for Molecular Property Prediction☆129Updated last year
- Template-free prediction of organic reaction outcomes☆160Updated 6 years ago
- Moleculenet.ai Datasets And Splits☆105Updated 4 years ago
- Collection of data sets of molecules for a validation of properties inference☆113Updated 7 years ago
- Source code for "DeepDTA: deep drug-target binding affinity prediction"☆287Updated 2 years ago
- Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning☆333Updated 4 years ago
- MolTrans: Molecular Interaction Transformer for Drug Target Interaction Prediction (Bioinformatics)☆219Updated 3 years ago
- This is a Pytorch implementation of the paper: Self-Supervised Graph Transformer on Large-Scale Molecular Data☆376Updated 5 months ago
- SMILES Pair Encoding: A data-driven substructure representation of chemicals☆214Updated 2 years ago