Xiangyan93 / Chem-Graph-Kernel-MachineLinks
Machine Learning using marginalized graph kernel for chemical molecules.
☆13Updated last year
Alternatives and similar repositories for Chem-Graph-Kernel-Machine
Users that are interested in Chem-Graph-Kernel-Machine are comparing it to the libraries listed below
Sorting:
- A framework for using topological data analysis to extract structure/symmetry from scientific systems.☆25Updated 3 years ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆44Updated 3 months ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- ☆11Updated 3 years ago
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆21Updated 2 years ago
- Implementing PaiNN in Pytorch Geometric☆14Updated 3 years ago
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆64Updated last week
- ☆30Updated 4 years ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆47Updated 3 years ago
- ☆17Updated 10 months ago
- Repository for the tmQMg dataset files and analysis scripts.☆14Updated 2 weeks ago
- Automated reaction discovery and dataset generation with the growing string method☆20Updated 5 years ago
- GNN property predictor -> molecular generator☆23Updated last month
- metallocage construction and binding affinity calculations☆14Updated 2 years ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆27Updated 2 years ago
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆19Updated 3 years ago
- Fragment molecules for quantum mechanics torsion scans☆45Updated last month
- ☆40Updated last month
- A universal ML model to predict molecular dynamics trajectories with long time steps☆22Updated 2 months ago
- ☆21Updated 6 years ago
- AIMNet-NSE model☆45Updated last year
- Code to support the paper: P. van Gerwen, K. R. Briling, C. Bunne, V. R. Somnath, R. Laplaza, A. Krause, C. Corminboeuf, "3DReact: Geomet…☆23Updated last month
- MDAnalysis tool to calculate membrane curvature.☆32Updated last month
- pywindow is a Python package for structural analysis of discrete molecules with voids and windows, individually, in molecular systems and…☆25Updated last week
- The architector python package - for 3D metal complex design. C22085☆67Updated 3 weeks ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆35Updated 9 months ago
- Zero Shot Molecular Generation via Similarity Kernels☆23Updated 3 weeks ago
- Generate and predict molecular electron densities with Euclidean Neural Networks☆48Updated last year
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated last year
- fast functionalisation of molecules☆37Updated 3 years ago