DSPsleeporg / smiles-transformerLinks
Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda et al.
☆348Updated 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:
- SMILES enumeration for QSAR modelling using LSTM recurrent neural networks☆246Updated 3 years ago
- bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.☆475Updated last year
- ☆397Updated 3 years ago
- MolTrans: Molecular Interaction Transformer for Drug Target Interaction Prediction (Bioinformatics)☆219Updated 3 years ago
- Graph neural networks for molecular design.☆378Updated 2 years ago
- SMILES Pair Encoding: A data-driven substructure representation of chemicals☆214Updated 2 years ago
- ☆363Updated 6 months ago
- The official implementation of the Molecule Attention Transformer.☆251Updated 5 years ago
- Hierarchical Generation of Molecular Graphs using Structural Motifs☆414Updated 3 years ago
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆242Updated 2 years ago
- ☆145Updated 4 years ago
- A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at Astr…☆189Updated this week
- Source code for "DeepDTA: deep drug-target binding affinity prediction"☆287Updated 2 years ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆364Updated 2 years ago
- Deep generative models of 3D grids for structure-based drug discovery☆233Updated 2 years ago
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆341Updated 4 months ago
- Implementation of MoLeR: a generative model of molecular graphs which supports scaffold-constrained generation☆314Updated last year
- Generative Models for Graph-Based Protein Design☆282Updated 4 years ago
- Quantum deep field for molecule☆226Updated 4 years ago
- Benchmarks for generative chemistry☆488Updated last year
- Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures☆281Updated 3 years ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆270Updated last year
- Repository for MolFormer☆367Updated 2 months ago
- EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein☆528Updated 9 months ago
- ATOM3D: tasks on molecules in three dimensions☆315Updated 2 years ago
- Baselines models for GuacaMol benchmarks☆144Updated last year
- Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.☆302Updated 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…☆329Updated 5 years ago
- Literature of deep learning for graphs in Chemistry and Biology☆202Updated 5 years ago
- A Euclidean diffusion model for structure-based drug design.☆476Updated 5 months ago