mufeili / DL4MolecularGraphLinks
Literature of deep learning for graphs in Chemistry and Biology
☆201Updated 4 years ago
Alternatives and similar repositories for DL4MolecularGraph
Users that are interested in DL4MolecularGraph are comparing it to the libraries listed below
Sorting:
- ☆167Updated 3 years ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆261Updated 8 months ago
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆155Updated 2 years ago
- ☆185Updated 2 years ago
- Template-free prediction of organic reaction outcomes☆153Updated 5 years ago
- ATOM3D: tasks on molecules in three dimensions☆310Updated 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…☆326Updated 4 years ago
- The official implementation of the Molecule Attention Transformer.☆247Updated 5 years ago
- MolRep: A Deep Representation Learning Library for Molecular Property Prediction☆129Updated 9 months ago
- Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures☆269Updated 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
- A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at Astr…☆188Updated 2 years ago
- Hierarchical Generation of Molecular Graphs using Structural Motifs☆403Updated 3 years ago
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆237Updated 2 years ago
- Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network (NIPS 2017)☆152Updated 6 years ago
- Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning☆325Updated 3 years ago
- Graph neural network (GNN) for molecular property prediction (3D structure)☆98Updated 4 years ago
- Baselines models for GuacaMol benchmarks☆141Updated last year
- MolTrans: Molecular Interaction Transformer for Drug Target Interaction Prediction (Bioinformatics)☆210Updated 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 …☆163Updated 4 years ago
- SMILES enumeration for QSAR modelling using LSTM recurrent neural networks☆240Updated 3 years ago
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆183Updated 3 years ago
- ☆98Updated 5 years ago
- Graph neural networks for molecular design.☆372Updated 2 years ago
- MoFlow: an invertible flow model for generating molecular graphs☆137Updated 2 years ago
- Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network☆125Updated 2 years ago
- ☆161Updated last year
- Protein-compound affinity prediction through unified RNN-CNN☆147Updated 11 months ago
- Quantum deep field for molecule☆220Updated 4 years ago
- Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda e…☆340Updated 2 years ago