Pytorch implementation of MPNN for Quantum Chemistry
☆18Nov 7, 2024Updated last year
Alternatives and similar repositories for mpnn-for-quantum-chem
Users that are interested in mpnn-for-quantum-chem are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Semi-supervised Junction Tree Variational Autoencoder for jointly trained property prediction and molecule structure generation. (AAAI 23…☆12Jan 14, 2023Updated 3 years ago
- Junction-tree variational auto-encoder for Python 3 (https://arxiv.org/abs/1802.04364)☆10Apr 7, 2021Updated 4 years ago
- Multi-task gradient boosting decision tree☆13Apr 14, 2023Updated 2 years ago
- TREE-G: Decision Trees Contesting Graph Neural Networks, specialized for graph data.☆13Feb 28, 2024Updated 2 years ago
- Machine Learning using marginalized graph kernel for chemical molecules.☆13Mar 15, 2024Updated 2 years ago
- Wordpress hosting with auto-scaling on Cloudways • AdFully Managed hosting built for WordPress-powered businesses that need reliable, auto-scalable hosting. Cloudways SafeUpdates now available.
- Graph-Based Force Fields Model to parameterize Force Fields by Graph Attention Networks☆10Apr 9, 2024Updated last year
- ☆11Oct 1, 2021Updated 4 years ago
- repository for Group-contribution based Graph neural Networks☆19Mar 14, 2026Updated 2 weeks ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆22Sep 22, 2023Updated 2 years ago
- Fragment Graphical Variational AutoEncoding for Screening and Generating Molecules☆14Nov 21, 2022Updated 3 years ago
- AI for a cure, a combination of Latent-GAN and VAE-JTNN to create 100% valid drug like molecules☆10Mar 16, 2020Updated 6 years ago
- ☆12Mar 12, 2023Updated 3 years ago
- 『Pythonで動かしてはじめる量子化学計算』（コロナ社，2024）☆24Jun 5, 2024Updated last year
- AlphaCrytal: Contact map based deep learning algorithm for crystal structure prediction☆11Aug 18, 2023Updated 2 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting with the flexibility to host WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Cloudways by DigitalOcean.
- ☆19Oct 27, 2020Updated 5 years ago
- Unsupervised fingerprinting of disordered solids leading to analogical materials discovery.☆10Feb 14, 2023Updated 3 years ago
- ☆14Jun 25, 2021Updated 4 years ago
- Sustain-LC is a benchmarking environment for traditional and reinforcement learning based controls as well as LLM based control☆29Aug 7, 2025Updated 7 months ago
- Computational Tools for Heat Exchanger Network Synthesis☆11Feb 24, 2026Updated last month
- Minimal implementation of graph attention student model architecture☆12Jan 22, 2026Updated 2 months ago
- Implementation of "Learning Deep Generative Models"☆12Jun 4, 2019Updated 6 years ago
- MMGX: Multiple Molecular Graph eXplainable Discovery☆22Updated this week
- All the codes and data used in "Inverse design of soft materials via a deep-learning-based evolutionary strategy", by G. M. Coli, E. Boat…☆11Oct 26, 2021Updated 4 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- ☆11Dec 15, 2023Updated 2 years ago
- Implementation of a heterogeneous version of the GNN method MPNN with running code to try it out.☆20Apr 12, 2024Updated last year
- An overview over chemical datasets and where to find them☆17Aug 29, 2023Updated 2 years ago
- Experimental toolbox for quantum Shapley values.☆10Jan 2, 2024Updated 2 years ago
- ☆10Feb 12, 2025Updated last year
- Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"☆71Mar 31, 2021Updated 4 years ago
- A visualisation of the CO2 emissions of the global economy☆13Nov 18, 2022Updated 3 years ago
- NeqSim is a library for calculation of fluid behavior, phase equilibrium and process simulation. This project is the Excel and Cape Open …☆12Aug 16, 2023Updated 2 years ago
- Code to run and test the PQWGAN framework☆14Oct 23, 2022Updated 3 years ago
- 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.
- Minimum AS3.x project based on AppRTCMobile example app on WebRTC☆16Sep 3, 2025Updated 6 months ago
- Graph Neural Networks☆19Nov 18, 2022Updated 3 years ago
- FM's public-facing FireFOAM release☆18Dec 17, 2025Updated 3 months ago
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 5 months ago
- NOAKA DEXPI project symbol legend / mapping and modelling requirements☆14Apr 5, 2024Updated last year
- ☆23Dec 12, 2018Updated 7 years ago
- A General Framework Combining Generative Adversarial Networks and Mixture Density Networks for Inverse Modeling in Microstructural Materi…☆11Apr 3, 2023Updated 2 years ago