Machine Learning using marginalized graph kernel for chemical molecules.
☆13Mar 15, 2024Updated 2 years ago
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:
- GPU-accelerated Marginalized Graph Kernel with customizable node and edge features; Gaussian process regression.☆23Feb 21, 2024Updated 2 years ago
- Chemical Data Science and Engineering - University of Toronto☆22Nov 21, 2025Updated 4 months ago
- Message Passing Neural Networks for Molecule Property Prediction☆25May 16, 2020Updated 5 years ago
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆14Nov 18, 2024Updated last year
- A framework for using topological data analysis to extract structure/symmetry from scientific systems.☆26Aug 28, 2022Updated 3 years ago
- A program to automatically generate volcano plots for catalysis.☆15Dec 6, 2024Updated last year
- This repository contains the source code for Bayesian Learned Interatomic Potentials (BLIP)☆31Aug 20, 2025Updated 7 months ago
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 3 years ago
- ☆20Dec 15, 2025Updated 3 months ago
- e3nn tutorial for Materials Research Society Fall Meeting 2021☆14Nov 29, 2021Updated 4 years ago
- Data relevant to the article "Machine learning determination of atomic dynamics at grain boundaries" https://arxiv.org/abs/1803.01416☆11Oct 2, 2018Updated 7 years ago
- PyTorch Autodiff DFT-D3 Implementation.☆24Mar 9, 2026Updated last week
- Semi-supervised Junction Tree Variational Autoencoder for jointly trained property prediction and molecule structure generation. (AAAI 23…☆12Jan 14, 2023Updated 3 years ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Apr 8, 2024Updated last year
- PyTorch Autodiff DFT-D4 Implementation.☆24Mar 9, 2026Updated last week
- Molecular Hypergraph Neural Network☆43Jul 4, 2025Updated 8 months ago
- Simmate: a full-stack framework for chemistry research.☆36Updated this week
- This project aims to extend the Atomic Simulation Environment (ASE) to more naturally represent the properties of zeolites and facilitate…☆20Feb 24, 2026Updated 3 weeks ago
- calculate chemical bond strength in solids, surfaces and molecules☆24Sep 6, 2025Updated 6 months ago
- Computational Chemistry☆19Dec 9, 2019Updated 6 years ago
- Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions☆23Nov 12, 2024Updated last year
- Junction-tree variational auto-encoder for Python 3 (https://arxiv.org/abs/1802.04364)☆10Apr 7, 2021Updated 4 years ago
- ☆25Mar 8, 2023Updated 3 years ago
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆13Oct 4, 2024Updated last year
- Multi-task gradient boosting decision tree☆13Apr 14, 2023Updated 2 years ago
- predicting charges on MOF atoms via a message passing MOFs☆24Aug 18, 2020Updated 5 years ago
- TREE-G: Decision Trees Contesting Graph Neural Networks, specialized for graph data.☆13Feb 28, 2024Updated 2 years ago
- N-Dimensional MD engine with symmetry group constraints written in C☆49Jul 24, 2024Updated last year
- A workflow to create computation-ready metal-organic framework database.☆32Oct 9, 2025Updated 5 months ago
- ☆11Oct 1, 2021Updated 4 years ago
- repository for Group-contribution based Graph neural Networks☆19Mar 14, 2026Updated last week
- Deprecated - see `pair_nequip_allegro`☆44Apr 25, 2025Updated 10 months ago
- ☆15Jan 21, 2025Updated last year
- ☆14May 9, 2024Updated last year
- ☆14Mar 7, 2024Updated 2 years ago
- A Python library to apply the Marginal Standard Error Rule (MSER) for transient regime detection and truncation on Grand Canonical Monte …☆28May 8, 2025Updated 10 months ago
- Repository to host supporting information and code samples for Accelerated DFT☆37Apr 29, 2025Updated 10 months ago
- Simple web application for prediction of reaction rate constant through machine learning models using molecular fingerprints.☆14Oct 4, 2021Updated 4 years ago
- ☆12Mar 5, 2026Updated 2 weeks ago