seyonechithrananda / bert-loves-chemistryLinks
bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.
☆469Updated 11 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…☆345Updated 2 years ago
- Benchmarks for generative chemistry☆476Updated last year
- ☆392Updated 3 years ago
- Graph neural networks for molecular design.☆373Updated 2 years ago
- Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures☆278Updated 3 years ago
- SMILES Pair Encoding: A data-driven substructure representation of chemicals☆209Updated 2 years ago
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆329Updated 2 months ago
- ☆363Updated 4 months ago
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆241Updated 2 years ago
- Hierarchical Generation of Molecular Graphs using Structural Motifs☆412Updated 3 years ago
- Repository for MolFormer☆344Updated 2 weeks ago
- Source code for "DeepDTA: deep drug-target binding affinity prediction"☆277Updated 2 years ago
- EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein☆518Updated 7 months ago
- A Euclidean diffusion model for structure-based drug design.☆453Updated 3 months ago
- SMILES enumeration for QSAR modelling using LSTM recurrent neural networks☆246Updated 3 years ago
- Implementation of MoLeR: a generative model of molecular graphs which supports scaffold-constrained generation☆307Updated last year
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆799Updated 4 months ago
- MolTrans: Molecular Interaction Transformer for Drug Target Interaction Prediction (Bioinformatics)☆214Updated 3 years ago
- The official implementation of the Molecule Attention Transformer.☆250Updated 5 years ago
- ☆326Updated last year
- Explainer for black box models that predict molecule properties☆338Updated 4 months ago
- ☆273Updated 5 months ago
- The code of a graph neural network (GNN) for molecules, which is based on learning representations of r-radius subgraphs (i.e., fingerpri…☆330Updated 4 years ago
- Quantum deep field for molecule☆224Updated 4 years ago
- Molecular Processing Made Easy.☆512Updated last year
- Descriptor computation(chemistry) and (optional) storage for machine learning☆268Updated 11 months ago
- Awesome papers related to generative molecular modeling and design.☆336Updated 2 months ago
- Deep generative models of 3D grids for structure-based drug discovery☆233Updated 2 years ago
- Python wrapper for the IBM RXN for Chemistry API☆216Updated last week
- a molecular descriptor calculator☆436Updated last year