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. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- GPU-accelerated Marginalized Graph Kernel with customizable node and edge features; Gaussian process regression.☆24Feb 21, 2024Updated 2 years ago
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Oct 9, 2026Updated 2 weeks ago
- Python-based real-space Kohn-Sham DFT accelerated by machine-learned charge density (J. Comput. Chem.)☆18Updated this week
- Message Passing Neural Networks for Molecule Property Prediction☆25May 16, 2020Updated 6 years ago
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆15Nov 18, 2024Updated last year
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- A program to automatically generate volcano plots for catalysis.☆15Sep 22, 2026Updated last month
- A framework for using topological data analysis to extract structure/symmetry from scientific systems.☆26Aug 28, 2022Updated 4 years ago
- Scripts to generate and analyze afdb clusters☆11Sep 15, 2023Updated 3 years ago
- e3nn tutorial for Materials Research Society Fall Meeting 2021☆14Nov 29, 2021Updated 4 years ago
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 4 years ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using MPI pa…☆11Jun 16, 2021Updated 5 years ago
- Semi-supervised Junction Tree Variational Autoencoder for jointly trained property prediction and molecule structure generation. (AAAI 23…☆12Jan 14, 2023Updated 3 years ago
- Implementation of cheap Monte Carlo optimisation of bonds in molecules☆12Oct 21, 2026Updated last week
- Data relevant to the article "Machine learning determination of atomic dynamics at grain boundaries" https://arxiv.org/abs/1803.01416☆11Oct 2, 2018Updated 8 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- A cellular automaton for simulation solid state reactions☆20Oct 20, 2026Updated last week
- ☆22Oct 13, 2026Updated 2 weeks ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Apr 8, 2024Updated 2 years ago
- 结业项目:对网络科学形成全局认识☆13Feb 6, 2019Updated 7 years ago
- 多机器人协作中央控制软件,湖南大学。基于网络摄像头视觉定位,多机器人的协作完成分拣搬运,自动充电等工作。☆12Jun 4, 2020Updated 6 years ago
- ☆18Mar 24, 2025Updated last year
- Molecular Hypergraph Neural Network☆44Jul 4, 2025Updated last year
- calculate chemical bond strength in solids, surfaces and molecules☆24Sep 6, 2025Updated last year
- Course on graph machin learning.☆12Mar 24, 2023Updated 3 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- CityDrain3 is an open source software for modelling and simulating integrated urban drainage systems.☆13Aug 10, 2016Updated 10 years ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆46Apr 28, 2026Updated 6 months ago
- This project aims to extend the Atomic Simulation Environment (ASE) to more naturally represent the properties of zeolites and facilitate…☆21Feb 24, 2026Updated 8 months ago
- Simmate: a full-stack framework for chemistry research.☆37Oct 22, 2026Updated last week
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆11Oct 4, 2024Updated 2 years ago
- PyTorch Autodiff DFT-D4 Implementation.☆26Oct 20, 2026Updated last week
- Multi-task gradient boosting decision tree☆13Apr 14, 2023Updated 3 years ago
- a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent cr…☆22Jun 28, 2024Updated 2 years ago
- ☆18Feb 1, 2023Updated 3 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- ☆25Mar 8, 2023Updated 3 years ago
- Platform for materials scientists to contribute and disseminate their materials data through Materials Project☆42Updated this week
- ☆11Oct 3, 2026Updated 3 weeks ago
- automatic generation of a stormwater drainage network model based on open source data☆11Dec 1, 2023Updated 2 years ago
- This is a clone of the most popular live quiz show : "HQ - Live Trivia Game Show "☆13Apr 10, 2020Updated 6 years ago
- predicting charges on MOF atoms via a message passing MOFs☆24Aug 18, 2020Updated 6 years ago
- Gaussian and Lorentzian smearing of simulated spectra☆46Sep 13, 2026Updated last month