KemperNiklas / FragNet
Official Implementation of Expressivity and Generalization: Fragment-Biases for Molecular GNNs
☆14Updated 2 weeks ago
Related projects ⓘ
Alternatives and complementary repositories for FragNet
- ☆21Updated last year
- Chemprop benchmarking scripts and data for v1☆25Updated 5 months ago
- coming soon☆28Updated last year
- Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)☆19Updated 10 months ago
- Molecular Set Representation Learning☆45Updated last week
- ErtlFunctionalGroupsFinder for CDK☆18Updated 11 months ago
- A simple molecule fragmentation method.☆30Updated last year
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆30Updated 9 months ago
- Molecule Optimization via Fragment-based Generative Models☆39Updated last year
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆28Updated 3 weeks ago
- ☆24Updated 10 months ago
- ☆14Updated 7 months ago
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆19Updated 3 weeks ago
- ☆22Updated 5 months ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆21Updated last year
- ☆12Updated last year
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆29Updated last year
- Obtain and organize all feasible fragmentation of molecular methods☆25Updated last year
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆34Updated last month
- ☆25Updated this week
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆20Updated last year
- The graph-convolutional neural network for pka prediction☆66Updated 10 months ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆45Updated 8 months ago
- Predict binding affinity of ligand-protein complexes using Graph Neural Networks. The model is implemented using PyTorch Geometric and ba…☆10Updated last year
- Message Passing Neural Networks for Molecule Property Prediction☆37Updated 2 years ago
- ☆20Updated 4 months ago
- ☆23Updated 6 months ago
- Molecular Hypergraph Neural Network☆28Updated 3 months ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆32Updated 10 months ago
- ☆15Updated 2 years ago