mufeili / DL4MolecularGraph
Literature of deep learning for graphs in Chemistry and Biology
☆198Updated 4 years ago
Alternatives and similar repositories for DL4MolecularGraph:
Users that are interested in DL4MolecularGraph are comparing it to the libraries listed below
- Descriptor computation(chemistry) and (optional) storage for machine learning☆251Updated 4 months ago
- ☆165Updated 3 years ago
- Hierarchical Generation of Molecular Graphs using Structural Motifs☆394Updated 2 years ago
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆176Updated 3 years ago
- Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures☆263Updated 2 years ago
- Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network (NIPS 2017)☆147Updated 6 years ago
- Template-free prediction of organic reaction outcomes☆154Updated 5 years ago
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆230Updated last year
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆147Updated 2 years ago
- The official implementation of the Molecule Attention Transformer.☆243Updated 4 years ago
- A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at Astr…☆187Updated last year
- ☆178Updated 2 years ago
- Baselines models for GuacaMol benchmarks☆137Updated last year
- ATOM3D: tasks on molecules in three dimensions☆306Updated 2 years ago
- Graph neural network (GNN) for molecular property prediction (3D structure)☆97Updated 4 years ago
- Protein-compound affinity prediction through unified RNN-CNN☆140Updated 8 months ago
- SMILES enumeration for QSAR modelling using LSTM recurrent neural networks☆230Updated 2 years ago
- Code for "Multi-Objective De Novo Drug Design with Conditional Graph Generative Model" (https://arxiv.org/abs/1801.07299)☆137Updated 6 years ago
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆301Updated last week
- MolRep: A Deep Representation Learning Library for Molecular Property Prediction☆128Updated 6 months ago
- MolTrans: Molecular Interaction Transformer for Drug Target Interaction Prediction (Bioinformatics)☆204Updated 2 years ago
- Collection of data sets of molecules for a validation of properties inference☆102Updated 6 years ago
- Benchmarks for generative chemistry☆435Updated last year
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆156Updated last year
- Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning☆323Updated 3 years ago
- ☆365Updated 2 years ago
- ☆85Updated 7 years ago
- Graph neural networks for molecular design.☆366Updated 2 years ago
- This is a code for compound-protein interaction (CPI) prediction based on a graph neural network (GNN) for compounds and a convolutional …☆161Updated 4 years ago
- Chemical Property Prediction with Graph Convolutional Networks☆60Updated 5 years ago