ardigen / MATLinks
The official implementation of the Molecule Attention Transformer.
☆247Updated 5 years ago
Alternatives and similar repositories for MAT
Users that are interested in MAT are comparing it to the libraries listed below
Sorting:
- Literature of deep learning for graphs in Chemistry and Biology☆201Updated 4 years ago
- ATOM3D: tasks on molecules in three dimensions☆311Updated 2 years ago
- ☆389Updated 3 years ago
- Baselines models for GuacaMol benchmarks☆141Updated last year
- FS-Mol is A Few-Shot Learning Dataset of Molecules, containing molecular compounds with measurements of activity against a variety of pr…☆170Updated 2 years ago
- Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda e…☆343Updated 2 years ago
- ☆161Updated last year
- ☆137Updated 4 years ago
- Deep generative models of 3D grids for structure-based drug discovery☆231Updated 2 years ago
- ☆169Updated 3 years ago
- Graph neural networks for molecular design.☆373Updated 2 years ago
- Collection of data sets of molecules for a validation of properties inference☆108Updated 7 years ago
- Hierarchical Generation of Molecular Graphs using Structural Motifs☆406Updated 3 years ago
- SMILES enumeration for QSAR modelling using LSTM recurrent neural networks☆242Updated 3 years ago
- Graph neural network (GNN) for molecular property prediction (3D structure)☆99Updated 4 years ago
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆158Updated 2 years ago
- MolTrans: Molecular Interaction Transformer for Drug Target Interaction Prediction (Bioinformatics)☆211Updated 3 years ago
- ☆124Updated last year
- Moleculenet.ai Datasets And Splits☆103Updated 4 years ago
- Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures☆273Updated 2 years ago
- A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at Astr…☆186Updated 2 years ago
- MoFlow: an invertible flow model for generating molecular graphs☆141Updated 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…☆327Updated 4 years ago
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆323Updated 3 weeks ago
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆240Updated 2 years ago
- Quantum deep field for molecule☆221Updated 4 years ago
- ☆67Updated 3 years ago
- Implementation of Learning Gradient Fields for Molecular Conformation Generation (ICML 2021).☆169Updated 3 years ago
- Implementation of MoLeR: a generative model of molecular graphs which supports scaffold-constrained generation☆306Updated last year
- SMILES Pair Encoding: A data-driven substructure representation of chemicals☆207Updated 2 years ago