KemperNiklas / FragNetLinks
Official Implementation of Expressivity and Generalization: Fragment-Biases for Molecular GNNs
☆19Updated 8 months ago
Alternatives and similar repositories for FragNet
Users that are interested in FragNet are comparing it to the libraries listed below
Sorting:
- coming soon☆28Updated 2 years ago
- Molecular Set Representation Learning☆48Updated last week
- Code for "HiGNN: A Hierarchical Informative Graph Neural Network for Molecular Property Prediction Equipped with Feature-Wise Attention"☆50Updated 2 years ago
- A simple molecule fragmentation method.☆36Updated last year
- Force field-inspired molecular representation learning model☆21Updated last year
- Molecular Hypergraph Neural Network☆38Updated last week
- ☆26Updated last year
- A Graph Neural Network for molecular property prediction with four levels of Interpretability.☆22Updated last month
- Molecule Optimization via Fragment-based Generative Models☆42Updated 2 years ago
- ☆34Updated 3 months ago
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆43Updated 3 weeks ago
- ☆23Updated 2 years ago
- ☆36Updated this week
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆47Updated 2 years ago
- HamidHadipour / Deep-clustering-of-small-molecules-at-large-scale-via-variational-autoencoder-embedding-and-K-means☆16Updated last year
- Obtain and organize all feasible fragmentation of molecular methods☆32Updated last year
- Evolutionary algorithm for the optimization of molecular properties.☆57Updated 2 months ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 2 years ago
- ErtlFunctionalGroupsFinder for CDK☆18Updated last year
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆23Updated 8 months ago
- Predicting MS1 precursor chemical formula from MS/MS data☆20Updated last year
- (differentiable) gradient-based optimization on a chemical graph for de novo molecule design/optimization (ICLR 2022)☆29Updated 2 years ago
- A Spatial-temporal Gated Attention Module for Molecular Property Prediction Based on Molecular Geometry☆32Updated 4 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆33Updated last year
- ☆14Updated 3 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆41Updated 2 years ago
- ☆18Updated 6 months ago
- GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…☆46Updated last year
- An Image-enhanced Molecular Graph Representation Learning Framework (IJCAI 2024)☆14Updated 6 months ago
- ☆64Updated 4 years ago