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:
- Efficient Learning of Message Passing Neural Networks for Molecular Property Production☆18Feb 23, 2020Updated 6 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
- 「機械学習による分子最適化」のサポートページ☆12Jan 31, 2024Updated 2 years ago
- PyTorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"☆34Mar 4, 2021Updated 5 years ago
- Multi-task gradient boosting decision tree☆13Apr 14, 2023Updated 3 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- TREE-G: Decision Trees Contesting Graph Neural Networks, specialized for graph data.☆13Feb 28, 2024Updated 2 years ago
- Graph-Based Force Fields Model to parameterize Force Fields by Graph Attention Networks☆10Apr 9, 2024Updated 2 years ago
- ☆11Oct 1, 2021Updated 4 years ago
- Junction-tree variational auto-encoder for Python 3 (https://arxiv.org/abs/1802.04364)☆11Apr 7, 2021Updated 5 years ago
- repository for Group-contribution based Graph neural Networks☆19Mar 27, 2026Updated 3 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
- RJT-RL: De novo molecular design using a Reversible Junction Tree and Reinforcement Learning☆24Aug 22, 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
- Deploy open-source AI quickly and easily - Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- 「深層学習による画像認識の基礎」☆17Apr 25, 2024Updated last year
- 『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
- ☆14Jun 25, 2021Updated 4 years ago
- Unsupervised fingerprinting of disordered solids leading to analogical materials discovery.☆10Feb 14, 2023Updated 3 years ago
- Computational Tools for Heat Exchanger Network Synthesis☆11Feb 24, 2026Updated last month
- Datasets used in the tox21 challenge☆11Nov 6, 2019Updated 6 years ago
- Minimal implementation of graph attention student model architecture☆12Jan 22, 2026Updated 2 months ago
- MMGX: Multiple Molecular Graph eXplainable Discovery☆22Mar 27, 2026Updated 3 weeks ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Implementation of "Learning Deep Generative Models"☆12Jun 4, 2019Updated 6 years ago
- Integrated software for comprehensive BMS strategy validation, SOC accuracy estimation, cell boundary definition, and battery data analys…☆15Jul 31, 2024Updated last year
- 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
- ☆28Mar 23, 2026Updated 3 weeks ago
- Implementation of a heterogeneous version of the GNN method MPNN with running code to try it out.☆21Apr 12, 2024Updated 2 years ago
- Accelerated design for high entropy alloys based on machine learning and multi-objective optimization☆12Dec 27, 2023Updated 2 years ago
- Coding and data materials for the Event Fund AI for Drug Discovery Course☆10Mar 2, 2026Updated last month
- 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
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- ☆10Feb 12, 2025Updated last year
- Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"☆71Mar 31, 2021Updated 5 years ago
- A visualisation of the CO2 emissions of the global economy☆14Nov 18, 2022Updated 3 years ago
- Symmetry prediction and knowledge discovery fromX-ray diffraction patterns using an interpretable machine learning approach☆23Dec 11, 2020Updated 5 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
- Graph Neural Networks☆19Nov 18, 2022Updated 3 years ago