ardigen / MAT
The official implementation of the Molecule Attention Transformer.
☆239Updated 4 years ago
Related projects ⓘ
Alternatives and complementary repositories for MAT
- ATOM3D: tasks on molecules in three dimensions☆303Updated last year
- Literature of deep learning for graphs in Chemistry and Biology☆197Updated 3 years ago
- ☆161Updated 2 years ago
- ☆343Updated 2 years ago
- Deep generative models of 3D grids for structure-based drug discovery☆225Updated last year
- Baselines models for GuacaMol benchmarks☆135Updated 9 months ago
- ☆123Updated last year
- FS-Mol is A Few-Shot Learning Dataset of Molecules, containing molecular compounds with measurements of activity against a variety of pr…☆160Updated last year
- Implementation of Learning Gradient Fields for Molecular Conformation Generation (ICML 2021).☆161Updated 3 years ago
- SMILES enumeration for QSAR modelling using LSTM recurrent neural networks☆220Updated 2 years ago
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆222Updated last year
- MoFlow: an invertible flow model for generating molecular graphs☆127Updated last year
- EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein☆482Updated last year
- Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda e…☆316Updated last year
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆140Updated 2 years ago
- SMILES Pair Encoding: A data-driven substructure representation of chemicals☆183Updated last year
- Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)☆257Updated 9 months ago
- MolTrans: Molecular Interaction Transformer for Drug Target Interaction Prediction (Bioinformatics)☆188Updated 2 years ago
- ☆126Updated 3 years ago
- GEOM: Energy-annotated molecular conformations☆203Updated 2 years ago
- A Euclidean diffusion model for structure-based drug design.☆341Updated last month
- Hierarchical Generation of Molecular Graphs using Structural Motifs☆378Updated 2 years ago
- DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design☆302Updated 7 months ago
- ☆213Updated 2 months ago
- Awesome papers related to generative molecular modeling and design.☆299Updated 4 months ago
- Geometric Vector Perceptrons --- a rotation-equivariant GNN for learning from biomolecular structure☆250Updated last year
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆183Updated last year
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆267Updated last year
- A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at Astr…☆187Updated last year
- Moleculenet.ai Datasets And Splits☆90Updated 3 years ago