pnnl / mol_dgnnLinks
Molecular Dynamic Graph Neural Network
☆20Updated 4 years ago
Alternatives and similar repositories for mol_dgnn
Users that are interested in mol_dgnn are comparing it to the libraries listed below
Sorting:
- ErtlFunctionalGroupsFinder for CDK☆18Updated last year
- ☆17Updated 4 years ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Updated 2 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆47Updated 2 years ago
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆26Updated last year
- ☆16Updated last year
- ☆16Updated 4 months ago
- ☆12Updated 6 years ago
- Chemprop benchmarking scripts and data for v1☆28Updated last year
- GNN, GCN, Molecular Solubility, RDKit, Cheminformatics☆44Updated 4 months ago
- Tree Search Molecular Dynamics Simulation☆11Updated 6 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- Molecular Property Prediction using GP with a SOAP kernel☆21Updated 4 years ago
- ☆21Updated 6 years ago
- HamidHadipour / Deep-clustering-of-small-molecules-at-large-scale-via-variational-autoencoder-embedding-and-K-means☆15Updated last year
- Source code accompanying the 'Transfer learning with graph neural networks for improved molecular property prediction in the multi-fideli…☆30Updated 3 months ago
- Evolutionary algorithm for the optimization of molecular properties.☆59Updated 4 months ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆31Updated last year
- ☆26Updated last year
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Updated last year
- ☆14Updated 3 years ago
- Synthetic Bayesian Classification☆47Updated 4 years ago
- ☆21Updated 3 years ago
- Tautomer ratios in solution☆26Updated 4 years ago
- ☆37Updated 2 years ago
- Molecular Structure Generation☆32Updated last year
- Repository for MoleGuLAR: Molecule generation using Reinforcement Learning and Alternating Rewards☆24Updated last year
- Graph-based generative model☆25Updated 6 years ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆22Updated 2 years ago
- Machine learning predictions of bond dissociation energy☆65Updated last year