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:
- ☆17Updated 4 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆45Updated 2 years ago
- ErtlFunctionalGroupsFinder for CDK☆18Updated last year
- ☆12Updated 4 years ago
- ☆26Updated last year
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆22Updated 2 years ago
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆20Updated 2 years ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Updated 2 years ago
- https://arxiv.org/abs/2102.11439☆20Updated 4 years ago
- Evolutionary algorithm for the optimization of molecular properties.☆58Updated 3 months ago
- ☆21Updated 3 years ago
- cG-SchNet - a conditional generative neural network for 3d molecular structures☆62Updated 2 years ago
- Repository for MoleGuLAR: Molecule generation using Reinforcement Learning and Alternating Rewards☆24Updated last year
- Tree Search Molecular Dynamics Simulation☆10Updated 6 years ago
- ☆16Updated last year
- Molecular SMILE generation with recurrent neural networks☆20Updated last month
- Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges☆24Updated 2 months ago
- Code for extrapolation in materials property prediction as proposed in "Known Unknowns: Out-of-Distribution Property Prediction in Materi…☆22Updated 5 months ago
- Machine learning predictions of bond dissociation energy☆64Updated 11 months ago
- GNN, GCN, Molecular Solubility, RDKit, Cheminformatics☆44Updated 2 months ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆31Updated last year
- Force field-inspired molecular representation learning model☆21Updated last year
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 3 years ago
- ☆14Updated 3 years ago
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆26Updated last year
- Shape-based alignment of molecules using 3D point-based representation☆22Updated last year
- Graph-based generative model☆25Updated 6 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆33Updated last year
- ☆21Updated 6 years ago
- Synthetic Bayesian Classification☆45Updated 4 years ago