Neural Message Passing for NMR Chemical Shift Prediction
☆11Aug 10, 2022Updated 3 years ago
Alternatives and similar repositories for nmr_mpnn_pytorch
Users that are interested in nmr_mpnn_pytorch are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Modified Pytorch Lightning implementation of paper:-https://jcheminf.biomedcentral.com/track/pdf/10.1186/s13321-019-0407-y☆10Dec 22, 2020Updated 5 years ago
- An editor to View and Edit Chemical Spectra data (NMR, IR and MS).☆16Updated this week
- ☆12Jul 28, 2022Updated 3 years ago
- Prediction molecular structure from NMR spectra☆46Mar 19, 2024Updated 2 years ago
- DOSY processing☆10Mar 11, 2022Updated 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.
- ☆13Nov 5, 2020Updated 5 years ago
- A DGL implementation of "Directional Message Passing for Molecular Graphs" (ICLR 2020).☆21Oct 21, 2023Updated 2 years ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆66Mar 27, 2023Updated 3 years ago
- Wafer map pattern classification using stacking ensemble with TF2 Keras☆10Feb 20, 2022Updated 4 years ago
- NMR structure elucidation☆22Jun 16, 2025Updated 11 months ago
- ☆13Jul 18, 2023Updated 2 years ago
- GAMMA C++ and PyGAMMA wrapped code packages☆11Sep 8, 2025Updated 8 months ago
- ☆23Dec 1, 2019Updated 6 years ago
- Implementation of the SGNN graph neural network for 1H and 13C NMR prediction and a tool for distinguishing different molecules based on …☆17Sep 29, 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.
- ☆60Mar 23, 2026Updated 2 months ago
- A Python library for NMR simulation☆28Jan 15, 2024Updated 2 years ago
- Official Implementation of Expressivity and Generalization: Fragment-Biases for Molecular GNNs☆20Nov 6, 2024Updated last year
- ANN based NMR peak picker☆22Jul 30, 2025Updated 9 months ago
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆25Oct 25, 2024Updated last year
- 一个为RAG系统设计的Markdown文档工具，提供标题结构自动抽取和文档分割两大功能。完整保留文档层级结构，解决传统切分器丢失标题层级与破坏表格完整性的问题。A hierarchy-preserving Markdown document splitter for RAG…☆14Jan 2, 2025Updated last year
- Conditional Generative Adversarial Networks(cgans) to convert text to image implemented in Python and TensorFlow & Keras☆10Feb 7, 2021Updated 5 years ago
- A Python module for processing NMR spectra.☆38Mar 20, 2026Updated 2 months ago
- A fast solid-state NMR spectrum simulation and analysis library.☆45Dec 15, 2025Updated 5 months ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Kimariyb 的科研绘图脚本，涵括很多类型的曲线图☆10Nov 1, 2023Updated 2 years ago
- In silico chemical library engine for high-accuracy chemical property prediction☆64May 2, 2025Updated last year
- ☆26Sep 28, 2021Updated 4 years ago
- Data and model repository for the ASKCOS application☆17Feb 24, 2022Updated 4 years ago
- ☆102Apr 28, 2020Updated 6 years ago
- React component to display and process nuclear magnetic resonance (NMR) spectra.☆77Updated this week
- Official implementation of UnifiedReward & UnifiedReward-Think☆18Jun 18, 2025Updated 11 months ago
- Small angle scattering tools ... but unlike most others, free.☆12Mar 16, 2026Updated 2 months ago
- Storytelling With Matplotlib (SWMat)☆13Jul 25, 2019Updated 6 years ago
- 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.
- Autoencoder network for learning a continuous representation of molecular structures.☆28Nov 20, 2016Updated 9 years ago
- JSME Molecule Editor ipywidget for jupyter notebook☆12Jul 5, 2025Updated 10 months ago
- A simple workflow for minimum energy conformer search based on force field optimization methods (UFF and MMFF94) available from RDKit.☆13May 29, 2020Updated 5 years ago
- Mobile NMR Relaxometry Platform☆11May 4, 2023Updated 3 years ago
- Python bindings for libcommute☆12Jan 2, 2026Updated 4 months ago
- ViDRep is an experimental architecture designed for SwiftUI. This is a sample project to show how to build an app using ViDRep☆12May 30, 2021Updated 4 years ago
- MASS-SPEC ATTENDS TO DE NOVO MOLECULAR GENERATION☆20Sep 23, 2025Updated 8 months ago