HyunSeobKim / CHEM-BERTLinks
pre-training BERT with molecular data
☆46Updated 3 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:
- Graph variational encoders for drug engineering and potentiation☆29Updated last year
- Retrosynthetic prediction with Atom Environments☆37Updated 2 years ago
- ☆26Updated last year
- The graph-convolutional neural network for pka prediction☆80Updated last year
- Geometry Deep Learning for Drug Discovery and Life Science☆69Updated last year
- A simple molecule fragmentation method.☆36Updated last year
- ☆25Updated 2 years ago
- ☆55Updated last year
- ☆47Updated 4 years ago
- MGA☆43Updated 4 years ago
- ☆56Updated 2 years ago
- Pretrained SMILES transformation model for finetuning for diverse molecular tasks.☆44Updated 3 years ago
- structure-based explanation methods☆26Updated last year
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆64Updated 6 months ago
- Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)☆19Updated last month
- graph generative model for molecule☆39Updated 5 years ago
- ☆88Updated last year
- Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication☆33Updated 2 years ago
- ☆27Updated last year
- Pytorch implementation of “MF-SuP-pKa: multi-fidelity modeling with subgraph pooling mechanism for pKa prediction”☆19Updated 2 years ago
- Working collection of papers, repos and models of transformer based language models trained or tuned for the Chemical domain, from natura…☆64Updated last year
- ☆56Updated last year
- AI for discovering 100% valid drug like molecules, a combination of VAE-JTNN and bayesian optimization, an optimized Python 3 Version of …☆50Updated 5 years ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆53Updated 2 months ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆42Updated last year
- Awesome De novo drugs design papers☆87Updated last year
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆44Updated last year
- Trained caffe models☆89Updated last year
- Implementation of CycPeptMP, an accurate and efficient model for predicting the membrane permeability of cyclic peptides☆22Updated 3 weeks ago
- 3D_Molecular_Generation☆91Updated 6 months ago