pnnl / mol_dgnn
Molecular Dynamic Graph Neural Network
☆19Updated 3 years ago
Alternatives and similar repositories for mol_dgnn:
Users that are interested in mol_dgnn are comparing it to the libraries listed below
- ☆17Updated 3 years ago
- ☆21Updated 5 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆39Updated 2 years ago
- ☆12Updated 6 years ago
- ☆21Updated 2 years ago
- Molecular Property Prediction using GP with a SOAP kernel☆21Updated 4 years ago
- ☆11Updated 3 years ago
- ☆13Updated last year
- ☆18Updated 2 years ago
- Tree Search Molecular Dynamics Simulation☆10Updated 5 years ago
- ☆12Updated 4 years ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆22Updated last year
- ☆15Updated 2 years ago
- GNN, GCN, Molecular Solubility, RDKit, Cheminformatics☆40Updated 2 years ago
- Source code accompanying the 'Transfer learning with graph neural networks for improved molecular property prediction in the multi-fideli…☆26Updated 6 months ago
- Tautomer ratios in solution☆25Updated 3 years ago
- Yet another ML method comparison☆17Updated 2 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆32Updated 2 years ago
- Synthetic Bayesian Classification☆40Updated 4 years ago
- ☆12Updated last year
- Implementation of "Denoise Pretraining on Non-equilibrium Molecular Conformations for Accurate and Transferable Neural Potentials" in PyT…☆13Updated last year
- ☆37Updated last year
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆35Updated 3 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆33Updated last year
- ErtlFunctionalGroupsFinder for CDK☆18Updated last year
- Message Passing Neural Networks for Molecule Property Prediction☆11Updated 5 years ago
- ☆25Updated last year
- Force field-inspired molecular representation learning model☆19Updated last year
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆28Updated 7 months ago
- ☆14Updated 3 years ago