pnnl / FragNetLinks
A Graph Neural Network for molecular property prediction with four levels of Interpretability.
☆22Updated 2 weeks ago
Alternatives and similar repositories for FragNet
Users that are interested in FragNet are comparing it to the libraries listed below
Sorting:
- Official Implementation of Expressivity and Generalization: Fragment-Biases for Molecular GNNs☆19Updated 9 months ago
- The official repository of Uni-pKa☆68Updated 5 months ago
- Message Passing Neural Networks for Molecule Property Prediction☆45Updated 2 years ago
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆24Updated 10 months ago
- Obtain and organize all feasible fragmentation of molecular methods☆32Updated 2 years ago
- Advancing Molecular Machine (Learned) Representations with Stereoelectronics-Infused Molecular Graphs☆29Updated last week
- Code for training machine learning model for reaction condition prediction☆45Updated 5 years ago
- cG-SchNet - a conditional generative neural network for 3d molecular structures☆62Updated 2 years ago
- Machine learning predictions of bond dissociation energy☆64Updated 11 months ago
- Diffusion model for transition state prediction☆40Updated last year
- ☆26Updated last year
- ☆19Updated 8 months ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆77Updated 3 months ago
- Diffusion-based molecule conformer generation☆41Updated last year
- The graph-convolutional neural network for pka prediction☆82Updated last year
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆63Updated 2 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆36Updated last year
- GraphRXN☆29Updated 2 years ago
- Source code accompanying the 'Transfer learning with graph neural networks for improved molecular property prediction in the multi-fideli…☆28Updated 2 months ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆33Updated last year
- Prediction molecular structure from NMR spectra☆34Updated last year
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆26Updated last year
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆34Updated last year
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆87Updated 4 years ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 3 years ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆31Updated last year
- Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations☆50Updated 4 months ago
- Synthetic Bayesian Classification☆45Updated 4 years ago
- A Deep-learning Driven Predictor of Compound Synthesis Accessibility☆32Updated 2 months ago
- Pytorch implementation of “MF-SuP-pKa: multi-fidelity modeling with subgraph pooling mechanism for pKa prediction”☆20Updated 2 years ago