seyonechithrananda / bert-loves-chemistry
bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.
☆445Updated 6 months ago
Alternatives and similar repositories for bert-loves-chemistry
Users that are interested in bert-loves-chemistry are comparing it to the libraries listed below
Sorting:
- Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda e…☆334Updated 2 years ago
- Benchmarks for generative chemistry☆447Updated last year
- ☆351Updated last year
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆741Updated 4 months ago
- Graph neural networks for molecular design.☆370Updated 2 years ago
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆235Updated 2 years ago
- MolTrans: Molecular Interaction Transformer for Drug Target Interaction Prediction (Bioinformatics)☆207Updated 2 years ago
- SMILES enumeration for QSAR modelling using LSTM recurrent neural networks☆235Updated 3 years ago
- ☆374Updated 3 years ago
- EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein☆507Updated 2 months ago
- Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures☆264Updated 2 years ago
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆307Updated 2 months ago
- SMILES Pair Encoding: A data-driven substructure representation of chemicals☆197Updated 2 years ago
- a molecular descriptor calculator☆402Updated last year
- Descriptor computation(chemistry) and (optional) storage for machine learning☆256Updated 6 months ago
- Explainer for black box models that predict molecule properties☆330Updated last week
- Python wrapper for the IBM RXN for Chemistry API☆197Updated 11 months ago
- AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.☆478Updated last month
- Source code for "DeepDTA: deep drug-target binding affinity prediction"☆252Updated last year
- Implementation of MoLeR: a generative model of molecular graphs which supports scaffold-constrained generation☆297Updated last year
- Repository for MolFormer☆309Updated last week
- ☆244Updated last month
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆178Updated 3 years ago
- Tutorials to learn how to work with the RDKit☆285Updated 2 years ago
- Hierarchical Generation of Molecular Graphs using Structural Motifs☆399Updated 2 years ago
- A Euclidean diffusion model for structure-based drug design.☆419Updated 2 months ago
- A Python wrapper for PaDEL-Descriptor software☆203Updated 2 weeks ago
- GraphDTA: Predicting drug-target binding affinity with graph neural networks☆250Updated 4 years ago
- A deep learning model for small molecule drug discovery and cheminformatics based on SMILES☆166Updated last year
- Quantum deep field for molecule☆217Updated 4 years ago