jschuetzke / synthetic-spectra-benchmarkView external linksLinks
Benchmarking of 1D pattern classification networks
☆10Jul 19, 2023Updated 2 years ago
Alternatives and similar repositories for synthetic-spectra-benchmark
Users that are interested in synthetic-spectra-benchmark are comparing it to the libraries listed below
Sorting:
- IUPAC Project 2019-031-1-024 FAIR Spectroscopy Data Specification☆12Dec 9, 2025Updated 2 months ago
- Official implementation for paper "Raman spectra matching with contrastive representation learning"☆19Nov 22, 2022Updated 3 years ago
- Crystal graph attention neural networks for materials prediction☆30Jul 18, 2023Updated 2 years ago
- ☆11Oct 7, 2025Updated 4 months ago
- DOSY processing☆10Mar 11, 2022Updated 3 years ago
- ☆12Mar 28, 2025Updated 10 months ago
- ☆12Nov 7, 2022Updated 3 years ago
- A framework that predicts the molecular structure when given Infrared and 13C Nuclear magnetic resonance spectra without referring to any…☆10Jan 17, 2024Updated 2 years ago
- an automatic plot digitizer for spectroscopy images (i.e. XANES and Raman)☆42Nov 3, 2022Updated 3 years ago
- R functions for automation of biomarker discovery based on processing downstream of large LC-MS datasets from any peak picking software☆10May 17, 2017Updated 8 years ago
- This repo contains demonstrations of an extensible Crystal Structure Type Recognition Network (CSTRNet), which consists of a variable num…☆12May 21, 2024Updated last year
- Lipid identification software for discovery LC-MS/MS☆12Mar 29, 2019Updated 6 years ago
- ☆17Jan 17, 2026Updated last month
- Autonomous and accurate clustering of co-localized ion images in a self-supervised manner.☆11Dec 22, 2021Updated 4 years ago
- Implementation of UniSpec, a deep learning model for predicting full fragment ion peptide spectra.☆12Feb 11, 2025Updated last year
- ☆11Nov 30, 2024Updated last year
- Noise learning for Raman microscopy☆13Dec 15, 2023Updated 2 years ago
- This package is archived and further developed under the name RFSurrogates. In this R-package functions are provided to select important …☆11Jul 27, 2023Updated 2 years ago
- Autonomous atom manipulation - in this project, we use deep reinforcement learning algorithms including soft actor-critic, hindsight expe…☆15Mar 6, 2023Updated 2 years ago
- ☆14Mar 6, 2022Updated 3 years ago
- This jupyter notebook is part of the lecture "Data Science for Raman spectroscopy" imparted by Nicolás Coca-López during the Hands-on Wor…☆12Jan 15, 2023Updated 3 years ago
- ☆11Apr 10, 2022Updated 3 years ago
- Fundamentals public repo☆12Feb 5, 2026Updated last week
- Symbolic Regression from Scratch with Python☆11Dec 6, 2022Updated 3 years ago
- Python package for read-only accessing the wdf Raman spectroscopy from Ranishaw WiRE software☆48Jan 19, 2023Updated 3 years ago
- ☆10Feb 4, 2025Updated last year
- ☆10Oct 30, 2024Updated last year
- SpotMAX: a generalist framework for multi-dimensional automatic spot detection and quantification☆14Jan 14, 2026Updated last month
- AutoGraph: autonomous graph based clustering of metabolite conformations☆12Mar 25, 2022Updated 3 years ago
- The code corresponding to Transfer Learning for a Foundational Chemistry Model☆12Dec 5, 2023Updated 2 years ago
- Framework for Raman spectroscopy analysis☆17May 19, 2024Updated last year
- ML Prediction for Rf values☆12Sep 8, 2022Updated 3 years ago
- Software for controlling SPECS Nanonis☆10Sep 1, 2025Updated 5 months ago
- ☆11Feb 5, 2024Updated 2 years ago
- ☆12Jan 16, 2025Updated last year
- Script version of Soft Potato, the electrochemistry simulator.☆11Dec 17, 2025Updated last month
- The High Performance Collision Cross Section (HPCCS) is a new software for fast and accurate calculation of CCS for molecular ions. Based…☆17May 11, 2020Updated 5 years ago
- ☆12Sep 19, 2025Updated 4 months ago
- TopPIC suite is a software suite for proteoform identification by top-down mass spectrometry.☆14Oct 16, 2025Updated 4 months ago