cxfjiang / MolBERT
☆11Updated 3 years ago
Related projects ⓘ
Alternatives and complementary repositories for MolBERT
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆29Updated 3 years ago
- ☆26Updated 7 months ago
- ☆23Updated 7 months ago
- graph generative model for molecule☆37Updated 4 years ago
- Molecular vectorization and batch generation☆51Updated 3 years ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆26Updated last month
- pre-training BERT with molecular data☆43Updated 3 years ago
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆43Updated last year
- COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses☆18Updated last year
- The implementation of Modof for Molecule Optimization☆27Updated last year
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆53Updated 4 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆21Updated last year
- The graph-convolutional neural network for pka prediction☆66Updated 10 months ago
- Kinase–drug binding prediction with calibrated uncertainty quantification☆22Updated 9 months ago
- ☆24Updated 10 months ago
- ☆56Updated 8 months ago
- ☆15Updated 2 years ago
- Implementation of CycPeptMP, an accurate and efficient model for predicting the membrane permeability of cyclic peptides☆9Updated 3 months ago
- Molecular SMILE generation with recurrent neural networks☆19Updated 3 months ago
- Implementation of MolSearch paper☆22Updated last year
- ☆14Updated 6 months ago
- ☆24Updated 2 years ago
- Geometry Deep Learning for Drug Discovery and Life Science☆58Updated 6 months ago
- ☆18Updated last year
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆54Updated last year
- ScaffoldGVAE: A Variational Autoencoder Based on Multi-View Graph Neural Networks for Scaffold Generation and Scaffold Hopping of Drug Mo…☆29Updated last year
- ☆56Updated last year
- Code for training machine learning model for reaction condition prediction☆37Updated 4 years ago
- A deep learning framework for predicting interactions between protein-protein interaction targets and modulators☆11Updated 11 months ago
- Useful functions for working with small molecules☆40Updated last month