webbtheosim / poly-topoGNN-vaeLinks
☆15Updated last year
Alternatives and similar repositories for poly-topoGNN-vae
Users that are interested in poly-topoGNN-vae are comparing it to the libraries listed below
Sorting:
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 2 years ago
- ☆13Updated 8 months ago
- Deep learning for molecules quantum chemistry properties prediction☆41Updated 4 years ago
- ☆14Updated 3 weeks ago
- Message Passing Neural Networks for Molecule Property Prediction☆40Updated 2 years ago
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆23Updated 7 months ago
- Molecular Crystal Simulation Library (mcse) is an open-source Python package for manipulating and analyzing molecular crystal structures☆15Updated 3 years ago
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆19Updated 2 years ago
- ☆17Updated 9 months ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆43Updated this week
- Descriptors-free Collective Variables From Geometric Graph Neural Networks.☆10Updated 5 months ago
- ☆13Updated last year
- rule-based virtual polymer library generator☆36Updated this week
- ☆20Updated 3 months ago
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆63Updated 2 years ago
- A DGL implementation of "Directional Message Passing for Molecular Graphs" (ICLR 2020).☆20Updated last year
- Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction☆14Updated 2 years ago
- ☆23Updated last week
- An elementary MD simulation program written in python☆24Updated 3 years ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆26Updated 2 years ago
- Source code accompanying the 'Transfer learning with graph neural networks for improved molecular property prediction in the multi-fideli…☆27Updated 10 months ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆33Updated last year
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆38Updated last month
- ☆15Updated 2 weeks ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆33Updated 5 months ago
- Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations☆40Updated last month
- Polymer property prediction with GNNs and deep set learning.☆16Updated 2 years ago
- ☆29Updated last year
- ☆13Updated last year
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆24Updated 7 months ago