X1nyuLu / PACELinks
Patch-based Convlutional Encoder for vibrational spectrum recognition
☆13Updated last year
Alternatives and similar repositories for PACE
Users that are interested in PACE are comparing it to the libraries listed below
Sorting:
- Component Identification with Raman Spectroscopy Made Easy☆16Updated 9 months ago
- NMR structure elucidation☆14Updated 4 months ago
- DOSY processing☆10Updated 3 years ago
- Publicly-accessible repo for ACS paper "Rapid Approximate Subset-Based Spectra Prediction for Electron Ionization−Mass Spectrometry" (RAS…☆24Updated 2 years ago
- ☆27Updated 4 years ago
- This package is a python warpper for CFM-ID☆13Updated 3 years ago
- ☆45Updated 2 months ago
- ☆12Updated 3 years ago
- Highly accurate and large-scale collision cross section prediction with graph neural network for compound identification☆17Updated 2 years ago
- ☆11Updated 3 years ago
- This repository contains a reaction condition selector.☆10Updated 7 months ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆22Updated 2 years ago
- ☆19Updated 7 months ago
- Automated analysis of LCMS data for high throughput chemistry experiments☆22Updated 2 weeks ago
- The code corresponding to Transfer Learning for a Foundational Chemistry Model☆12Updated last year
- [Bioinformatics] 3DMolMS: prediction of tandem mass spectra from 3D molecular conformations☆23Updated 2 weeks ago
- ☆15Updated 3 years ago
- Reinforcement Learning for Improving Chemical Reaction Performance☆12Updated 2 months ago
- ☆28Updated last year
- Source code of the paper "Prediction of Molecular Absorption Wavelength Using Deep Neural Networks"☆10Updated 3 years ago
- ☆13Updated last year
- ☆13Updated last year
- Predicting molecular fingerprint from electron−ionization mass spectrum with deep neural networks☆36Updated last year
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆31Updated last year
- The code for the article "Fully Automated Unconstrained Analysis of High-Resolution Mass Spectrometry Data with Machine Learning"☆28Updated 9 months ago
- ☆10Updated 2 years ago
- ☆26Updated 2 years ago
- A Universal and Accurate Method for Easily Component identification in Raman Spectroscopy Based on Deep Learning☆32Updated last year
- Python notebooks for teaching analytical chemistry☆14Updated 4 years ago
- Python tool for generate fingerprints of a molecule☆84Updated 4 months ago