HyunSeobKim / CHEM-BERTLinks
pre-training BERT with molecular data
☆50Updated 4 years ago
Alternatives and similar repositories for CHEM-BERT
Users that are interested in CHEM-BERT are comparing it to the libraries listed below
Sorting:
- The graph-convolutional neural network for pka prediction☆91Updated last year
- graph generative model for molecule☆40Updated 5 years ago
- Utilities for working with SMILES based encodings of molecules for deep learning (PyTorch oriented)☆83Updated last year
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆90Updated 4 years ago
- ☆26Updated last year
- Retrosynthetic prediction with Atom Environments☆38Updated 2 years ago
- Recursion's molecular foundation model☆64Updated 6 months ago
- ☆59Updated 2 years ago
- MGA☆44Updated 4 years ago
- Graph variational encoders for drug engineering and potentiation☆30Updated 2 years ago
- Pretrained SMILES transformation model for finetuning for diverse molecular tasks.☆52Updated 3 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆50Updated 5 years ago
- ☆64Updated 2 years ago
- Pytorch implementation of “MF-SuP-pKa: multi-fidelity modeling with subgraph pooling mechanism for pKa prediction”☆20Updated 2 years ago
- Molecule Optimization via Fragment-based Generative Models☆42Updated 2 years ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆83Updated last week
- Molecular vectorization and batch generation☆50Updated 4 years ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆64Updated last month
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆67Updated last year
- ☆56Updated last year
- ☆39Updated 2 years ago
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆53Updated 5 years ago
- pythonic interface to virtual screening software☆91Updated 3 months ago
- A simple molecule fragmentation method.☆40Updated 2 years ago
- ☆51Updated 5 years ago
- Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)☆24Updated 3 months ago
- The official repository of Uni-pKa☆86Updated 8 months ago
- ☆77Updated 2 years ago
- Drug-Target Interactive Prediction Model using ChemBERTa and ProtBert☆16Updated last year
- Python tool for generate fingerprints of a molecule☆85Updated 5 months ago