Graph Neural Networks for Quantum Chemistry
☆130Apr 27, 2018Updated 8 years ago
Alternatives and similar repositories for graph-neural-networks
Users that are interested in graph-neural-networks are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Open source implementation of "Neural Message Passing for Quantum Chemistry"☆239Jul 25, 2017Updated 9 years ago
- Our own implementation of Neural Message Passing for Computer Vision paper☆341May 5, 2020Updated 6 years ago
- ☆114Jul 25, 2024Updated 2 years ago
- Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry☆702Apr 20, 2023Updated 3 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆12Jan 17, 2020Updated 6 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Graph neural network for predicting energy of known and hypothetical crystal structures☆10Jan 26, 2022Updated 4 years ago
- Literature of deep learning for graphs in Chemistry and Biology☆205Dec 10, 2020Updated 5 years ago
- ☆59Nov 21, 2018Updated 7 years ago
- MolDesigner: Interactive Design of Efficacious Drugs with Deep Learning (NeurIPS 2020 Demo)☆16Nov 27, 2020Updated 5 years ago
- Hückel model + JAX☆14Oct 13, 2022Updated 3 years ago
- ☆14Dec 10, 2021Updated 4 years ago
- G-SchNet - a generative model for 3d molecular structures☆144Mar 24, 2023Updated 3 years ago
- Code and scripts for theoretical and computational chemistry, developed in TCCL, Department of Chemistry, Tsinghua University. These sc…☆23Nov 29, 2013Updated 12 years ago
- A novel hybrid method for generating molecules with desired property scores.☆42Oct 26, 2021Updated 4 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.
- Graph Convolutional Network tools for life science☆11Nov 20, 2020Updated 5 years ago
- ☆16Jul 27, 2021Updated 5 years ago
- Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions☆72Sep 17, 2019Updated 6 years ago
- ☆19Dec 13, 2019Updated 6 years ago
- Computational Chemistry☆27Jul 11, 2025Updated last year
- The code of a graph neural network (GNN) for molecules, which is based on learning representations of r-radius subgraphs (i.e., fingerpri…☆339Jun 25, 2026Updated last month
- Junction Tree Variational AutoEncoder Implementation Attempt☆11Jun 21, 2018Updated 8 years ago
- ☆59Jul 16, 2021Updated 5 years ago
- A deep learning framework for predicting interactions between protein-protein interaction targets and modulators☆15Dec 2, 2023Updated 2 years ago
- 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.
- ☆10Aug 20, 2023Updated 2 years ago
- Python package for graph neural networks in chemistry and biology☆807Nov 1, 2023Updated 2 years ago
- ☆50Sep 12, 2017Updated 8 years ago
- ☆13Jan 10, 2023Updated 3 years ago
- Pytroch implementation of MolGAN: An implicit generative model for small molecular graphs (https://arxiv.org/abs/1805.11973)☆175Oct 29, 2018Updated 7 years ago
- CH485 - Artificial Intelligence and Chemistry☆14Jan 1, 2020Updated 6 years ago
- SchNetPack - Deep Neural Networks for Atomistic Systems☆932Updated this week
- DimeNet and DimeNet++ models, as proposed in "Directional Message Passing for Molecular Graphs" (ICLR 2020) and "Fast and Uncertainty-Awa…☆359Oct 3, 2023Updated 2 years ago
- Source code accompanying the 'Transfer learning with graph neural networks for improved molecular property prediction in the multi-fideli…☆39Jun 28, 2025Updated last year
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- A Python wrapper for the Chemistry Development Kit (CDK)☆38Sep 9, 2025Updated 10 months ago
- Amons-based quantum machine learning for quantum chemistry☆26Nov 4, 2025Updated 8 months ago
- Deep learning for molecules quantum chemistry properties prediction☆39Apr 14, 2021Updated 5 years ago
- Molecular graph neural networks for predicting chemical properties, with a focus on fuels☆34Updated this week
- McDock: Simple Monte Carlo docking algorithm in C++☆11Feb 10, 2017Updated 9 years ago
- Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.☆171Oct 8, 2023Updated 2 years ago
- Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)☆564Dec 1, 2022Updated 3 years ago