Xiangyan93 / Chem-Graph-Kernel-Machine
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
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆40Updated this week
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆33Updated 11 months ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 2 years ago
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆19Updated 2 years ago
- A framework for using topological data analysis to extract structure/symmetry from scientific systems.☆25Updated 2 years ago
- Implementing PaiNN in Pytorch Geometric☆13Updated 3 years ago
- Multiobjective active learning with tunable accuracy/efficiency tradeoff and clear stopping criterion.☆40Updated last week
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆29Updated 3 months ago
- ☆11Updated 3 years ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆37Updated 3 weeks ago
- metallocage construction and binding affinity calculations☆14Updated last year
- ☆28Updated 7 months ago
- pywindow is a Python package for structural analysis of discrete molecules with voids and windows, individually, in molecular systems and…☆22Updated 5 years ago
- Code to support the paper: P. van Gerwen, K. R. Briling, C. Bunne, V. R. Somnath, R. Laplaza, A. Krause, C. Corminboeuf, "3DReact: Geomet…☆22Updated 2 months ago
- Message Passing Neural Networks for Molecule Property Prediction☆39Updated 2 years ago
- rule-based virtual polymer library generator☆32Updated 2 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆26Updated last year
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆31Updated last year
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆19Updated 2 years ago
- Zooming Memory Based Initialization (ZoMBI) algorithm for discovery of optima within challenging needle-in-a-haystack (extreme data imbal…☆16Updated last year
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆43Updated 3 years ago
- Repository for the tmQMg dataset files and analysis scripts.☆12Updated 2 weeks ago
- ☆26Updated 2 months ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆29Updated 2 years ago
- ☆22Updated 2 years ago
- Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.☆26Updated 8 months ago
- ☆16Updated 5 months ago
- Python parser for generating descriptive graphs from Natural Bond Orbital data ready for use in Graph Neural Networks.☆10Updated 5 months ago
- Multi-modal conditioning diffusion model for MOFs generation☆27Updated last month
- AIMNet-NSE model☆42Updated last year