DSPsleeporg / smiles-transformerLinks
Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda et al.
☆341Updated 2 years ago
Alternatives and similar repositories for smiles-transformer
Users that are interested in smiles-transformer are comparing it to the libraries listed below
Sorting:
- bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.☆460Updated 8 months ago
- SMILES enumeration for QSAR modelling using LSTM recurrent neural networks☆240Updated 3 years ago
- MolTrans: Molecular Interaction Transformer for Drug Target Interaction Prediction (Bioinformatics)☆210Updated 3 years ago
- The official implementation of the Molecule Attention Transformer.☆247Updated 5 years ago
- Hierarchical Generation of Molecular Graphs using Structural Motifs☆403Updated 3 years ago
- Graph neural networks for molecular design.☆372Updated 2 years ago
- ☆379Updated 3 years ago
- Implementation of MoLeR: a generative model of molecular graphs which supports scaffold-constrained generation☆303Updated last year
- SMILES Pair Encoding: A data-driven substructure representation of chemicals☆203Updated 2 years ago
- Benchmarks for generative chemistry☆462Updated last year
- A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at Astr…☆187Updated 2 years ago
- ☆357Updated last month
- Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures☆270Updated 2 years ago
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆317Updated last month
- EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein☆511Updated 4 months ago
- ☆167Updated 3 years ago
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆237Updated 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
- A Euclidean diffusion model for structure-based drug design.☆430Updated 3 weeks ago
- Quantum deep field for molecule☆220Updated 4 years ago
- Literature of deep learning for graphs in Chemistry and Biology☆201Updated 4 years ago
- Source code for "DeepDTA: deep drug-target binding affinity prediction"☆258Updated last year
- Generative Models for Graph-Based Protein Design☆278Updated 4 years ago
- Repository for MolFormer☆325Updated 2 months ago
- Deep generative models of 3D grids for structure-based drug discovery☆231Updated 2 years ago
- EquiDock: geometric deep learning for fast rigid 3D protein-protein docking☆244Updated last year
- Descriptor computation(chemistry) and (optional) storage for machine learning☆261Updated 8 months ago
- ☆186Updated 2 years ago
- ☆136Updated 4 years ago
- ATOM3D: tasks on molecules in three dimensions☆311Updated 2 years ago