MolecularAI / MolBARTLinks
Pretrained SMILES transformation model for finetuning for diverse molecular tasks.
☆50Updated 3 years ago
Alternatives and similar repositories for MolBART
Users that are interested in MolBART are comparing it to the libraries listed below
Sorting:
- ☆63Updated last year
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆64Updated last year
- Molecular vectorization and batch generation☆50Updated 4 years ago
- The graph-convolutional neural network for pka prediction☆89Updated last year
- Utilities for working with SMILES based encodings of molecules for deep learning (PyTorch oriented)☆83Updated last year
- Molecule Optimization via Fragment-based Generative Models☆42Updated 2 years ago
- ☆55Updated last year
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆70Updated 7 months ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆83Updated 5 years ago
- graph generative model for molecule☆40Updated 5 years ago
- pre-training BERT with molecular data☆49Updated 4 years ago
- ☆39Updated 4 years ago
- ☆51Updated 4 years ago
- ☆67Updated 5 years ago
- pythonic interface to virtual screening software☆91Updated last month
- A simple molecule fragmentation method.☆37Updated 2 years ago
- ☆40Updated 2 years ago
- ☆75Updated 3 years ago
- ☆37Updated 4 years ago
- ☆71Updated last year
- ☆26Updated last year
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆32Updated 4 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 5 years ago
- Graph neural networks for molecular machine learning. Implemented and compatible with TensorFlow and Keras.☆60Updated last month
- Integrated physics-based and ligand-based modeling.☆64Updated this week
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆47Updated 2 years ago
- MGA☆44Updated 4 years ago
- ☆93Updated 2 years ago
- ☆28Updated last year
- ☆22Updated 4 years ago