A pioneering unified platform designed to systematize and accelerate deep learning research in spectroscopy.
☆35Aug 8, 2026Updated 3 weeks ago
Alternatives and similar repositories for SpectrumLab
Users that are interested in SpectrumLab are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Official Code of Paper: MolAct: An Agentic RL Framework for Molecular Editing and Property Optimization☆17Apr 13, 2026Updated 4 months ago
- AI for Chemical Spectra☆18Aug 25, 2026Updated last week
- 【Nature Computational Science 2025🔥】Deep peak property learning for efficient chiral molecules ECD spectra prediction☆51Jan 12, 2025Updated last year
- ☆14Jun 23, 2024Updated 2 years ago
- Code for generation and benchmarks of the Multimodal Spectroscopic Dataset☆57Jun 23, 2025Updated last year
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Quantitative NMR analysis through least-squares fit of spectroscopy data☆12Jan 29, 2020Updated 6 years ago
- ChemClaw — The first chemistry-native AI agent skill library.☆52Mar 31, 2026Updated 5 months ago
- Official implementation for paper "Raman spectra matching with contrastive representation learning"☆19Nov 22, 2022Updated 3 years ago
- ☆31Jul 21, 2026Updated last month
- Deep cross-model between MS/MS spectra and structures for unknown metabolite identification☆15Dec 11, 2025Updated 8 months ago
- NMR Chemical Shifts from Molecular Dynamics Simulation☆15Sep 17, 2021Updated 4 years ago
- A software suite for automatic treatment, analysis and plotting of large and multivariable datasets of bioNMR peaklists.☆12Apr 17, 2020Updated 6 years ago
- Small molecules discovery with different active deep learning strategies. Codebase for the paper: "Traversing chemical space with active …☆28Aug 18, 2024Updated 2 years ago
- Implementation of the Data-Driven SIMCA method for MATLAB☆10Mar 30, 2021Updated 5 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.
- This is the repository of the EnviroDetaNet☆14Sep 3, 2024Updated 2 years ago
- Generator useful to handle Raman spectra data augmentation for deep learning models☆29Aug 21, 2023Updated 3 years ago
- NMR structure elucidation☆27Jun 16, 2025Updated last year
- Official Edison Lab toolboxes and scripts for analyzing metabolomics data.☆14Mar 8, 2023Updated 3 years ago
- shared scripts in Lu Lab @ Tsinghua University☆14Nov 7, 2018Updated 7 years ago
- The official source code for [2026 ICLR] "IR-Agent: Expert-Inspired LLM Agents for Structure Elucidation from Infrared Spectra"☆20Feb 25, 2026Updated 6 months ago
- MSLibrarian is an R-package to optimize predicted spectral libraries for DIA proteomics☆14Aug 25, 2022Updated 4 years ago
- Graphormer-IR is an extension of the Graphormer framework, specifically to perform predictions of infrared spectra using only chemical st…☆16May 16, 2025Updated last year
- ☆13May 21, 2023Updated 3 years ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- ✨✨ Latest Advances on AI for Spectra Data Analysis (SpectraAI)☆28Nov 24, 2025Updated 9 months ago
- Open-source Deep Learning Framework for Allosteric Pocket Prediction☆17Jul 31, 2026Updated last month
- MetEx is a tool to extract and annotate metabolites from liquid chromatography–mass spectrometry data.☆18Nov 14, 2023Updated 2 years ago
- ☆65Mar 23, 2026Updated 5 months ago
- An introduction to importing, visualizing, and analyzing climate data in MATLAB.☆21Jun 8, 2026Updated 2 months ago
- [JCheminfo] Ualign: pushing the limit of template-free retrosynthesis prediction with unsupervised SMILES alignment☆19May 10, 2026Updated 3 months ago
- A scaffolded project involving pulling and installing a Live Task and using MATLAB and Python in combination to access and analyze data f…☆29May 5, 2026Updated 4 months ago
- The repository contains the data and the codes for the manuscript "Relational graph convolutional networks for predicting blood-brain bar…☆15May 21, 2025Updated last year
- Mol-Opt: a toolbox for molecular design☆23Apr 15, 2024Updated 2 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- ☆23May 30, 2025Updated last year
- Python package that provides a full range of functionality to process and analyze vibrational spectra (Raman, SERS, FTIR, etc.).☆77Sep 25, 2024Updated last year
- Source code and demos for "Rapid identification of pathogenic bacteria using Raman spectroscopy and deep learning"☆117Nov 5, 2019Updated 6 years ago
- ☆28Jul 3, 2024Updated 2 years ago
- Probing the limitations of multimodal language models for chemistry and materials research☆25Feb 1, 2026Updated 7 months ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆22Sep 22, 2023Updated 2 years ago
- An elementary MD simulation program written in python☆24Sep 29, 2021Updated 4 years ago