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:
- NMR structure elucidation☆17Updated 6 months ago
- Reinforcement Learning for Improving Chemical Reaction Performance☆13Updated 4 months ago
- ML Prediction for Rf values☆11Updated 3 years ago
- Component Identification with Raman Spectroscopy Made Easy☆18Updated 11 months ago
- ☆14Updated last year
- Publicly-accessible repo for ACS paper "Rapid Approximate Subset-Based Spectra Prediction for Electron Ionization−Mass Spectrometry" (RAS…☆25Updated 2 years ago
- ☆49Updated 4 months ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆23Updated 2 years ago
- ☆27Updated 4 years ago
- [Bioinformatics] 3DMolMS: prediction of tandem mass spectra from 3D molecular conformations☆23Updated 2 months ago
- ☆11Updated 3 years ago
- Molecular machine learning toolkit☆28Updated 4 years ago
- Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)☆24Updated 3 months ago
- The dataset, code, and software for the paper 'Retention Time Prediction for Chromatographic Enantioseparation by Quantile Geometry-enhan…☆19Updated 2 years ago
- This package is a python warpper for CFM-ID☆13Updated 3 years ago
- Source code of the paper "Prediction of Molecular Absorption Wavelength Using Deep Neural Networks"☆10Updated 3 years ago
- Predicting molecular fingerprint from electron−ionization mass spectrum with deep neural networks☆36Updated last year
- Python tool for generate fingerprints of a molecule☆85Updated 6 months ago
- The code for the article "Fully Automated Unconstrained Analysis of High-Resolution Mass Spectrometry Data with Machine Learning"☆28Updated 11 months ago
- ☆12Updated 3 years ago
- ☆15Updated 4 years ago
- The code corresponding to Transfer Learning for a Foundational Chemistry Model☆12Updated 2 years ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆31Updated last year
- Automated analysis of LCMS data for high throughput chemistry experiments☆22Updated 2 weeks ago
- This repository contains a reaction condition selector.☆12Updated 9 months ago
- ☆17Updated 4 years ago
- Highly accurate and large-scale collision cross section prediction with graph neural network for compound identification☆17Updated 2 years ago
- Smash molecule and obtain significant fragments☆19Updated 4 years ago
- ☆31Updated 2 years ago
- In silico chemical library engine for high-accuracy chemical property prediction☆62Updated 7 months ago