LongLee220 / KA-GNNLinks
This is the code of KA-GNN
☆64Updated 2 weeks ago
Alternatives and similar repositories for KA-GNN
Users that are interested in KA-GNN are comparing it to the libraries listed below
Sorting:
- Message Passing Neural Networks for Molecule Property Prediction☆47Updated 3 years ago
- Deep learning for molecules quantum chemistry properties prediction☆40Updated 4 years ago
- Code for our Nature Scientific Reports paper "A universal framework for accurate and efficient geometric deep learning of molecular syste…☆72Updated 11 months ago
- GNN, GCN, Molecular Solubility, RDKit, Cheminformatics☆44Updated 4 months ago
- Obtain and organize all feasible fragmentation of molecular methods☆33Updated 2 years ago
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆51Updated this week
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆77Updated 5 months ago
- Source code accompanying the 'Transfer learning with graph neural networks for improved molecular property prediction in the multi-fideli…☆30Updated 3 months ago
- A Graph Neural Network for molecular property prediction with four levels of Interpretability.☆24Updated last month
- Molecular Hypergraph Neural Network☆38Updated 3 months ago
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆24Updated 11 months ago
- cG-SchNet - a conditional generative neural network for 3d molecular structures☆62Updated 2 years ago
- ☆40Updated 2 months ago
- Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations☆50Updated 5 months ago
- ☆13Updated last year
- ☆18Updated last year
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆64Updated last month
- Machine learning predictions of bond dissociation energy☆65Updated last year
- Agentic framework for computational chemistry and materials science workflows☆36Updated this week
- Molecular Set Representation Learning☆49Updated 2 months ago
- ☆15Updated 11 months ago
- G-SchNet extension for SchNetPack☆61Updated 11 months ago
- Mol-Opt: a toolbox for molecular design☆23Updated last year
- ☆18Updated last year
- The official repository of Uni-pKa☆80Updated 6 months ago
- GNN property predictor -> molecular generator☆27Updated last month
- Code for generation and benchmarks of the Multimodal Spectroscopic Dataset☆47Updated 3 months ago
- Sample-efficient Generative Molecular Design using Memory Manipulation☆62Updated 4 months ago
- An elementary MD simulation program written in python☆24Updated 4 years ago
- Geometric super-resolution for molecular geometries☆41Updated 3 years ago