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☆92Updated 2 years ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆204Updated 11 months ago
- graph generative model for molecule☆40Updated 6 years ago
- ☆26Updated 2 years ago
- Molecular vectorization and batch generation☆50Updated 4 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☆91Updated 4 years ago
- Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)☆24Updated 4 months ago
- Retrosynthetic prediction with Atom Environments☆38Updated 2 years ago
- Molecule Optimization via Fragment-based Generative Models☆43Updated 2 years ago
- MGA☆44Updated 5 years ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆83Updated 5 years ago
- Working collection of papers, repos and models of transformer based language models trained or tuned for the Chemical domain, from natura…☆70Updated 2 years ago
- ☆64Updated 2 years ago
- Awesome De novo drugs design papers☆90Updated 2 years ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆67Updated last year
- ☆94Updated 3 years ago
- structure-based explanation methods☆28Updated last year
- Geometry Deep Learning for Drug Discovery and Life Science☆71Updated last year
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆53Updated 5 years ago
- ☆20Updated last year
- ☆56Updated last year
- Pretrained SMILES transformation model for finetuning for diverse molecular tasks.☆54Updated 3 years ago
- AI for discovering 100% valid drug like molecules, a combination of VAE-JTNN and bayesian optimization, an optimized Python 3 Version of …☆53Updated 5 years ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆84Updated last month
- ☆134Updated 3 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆50Updated 5 years ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Updated 5 years ago
- ☆67Updated 5 years ago
- Recursion's molecular foundation model☆65Updated 7 months ago