MassSpecGym: A benchmark for the discovery and identification of molecules (NeurIPS 2024 Spotlight)
☆155May 8, 2026Updated 5 months ago
Alternatives and similar repositories for MassSpecGym
Users that are interested in MassSpecGym are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Self-supervised learning of molecular representations from millions of tandem mass spectra using DreaMS (Nat Biotechnology)☆215Jun 5, 2026Updated 4 months ago
- ☆125Mar 10, 2026Updated 7 months ago
- Predicting tandem mass spectra from molecules☆167Oct 5, 2026Updated last week
- Predicting MS1 precursor chemical formula from MS/MS data☆28Sep 20, 2023Updated 3 years ago
- Encoding MS/MS spectra using formula transformers for inferring molecular properties☆83Jun 5, 2024Updated 2 years 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.
- ☆24Sep 18, 2025Updated last year
- Efficiently predicting high resolution mass spectra with graph neural networks☆32Aug 3, 2023Updated 3 years ago
- Tandem Mass Spectrum Prediction with Graph Transformers☆101Aug 26, 2024Updated 2 years ago
- Large-scale tandem mass spectrum clustering using fast nearest neighbor searching.☆36Jun 13, 2026Updated 4 months ago
- MASS-SPEC ATTENDS TO DE NOVO MOLECULAR GENERATION☆23Sep 23, 2025Updated last year
- Improve the accuracy of database search by using BERT to embed MS/MS reasonably☆21Oct 15, 2024Updated last year
- Meet FIORA! An in silico fragmentation algorithm designed to predict tandem mass spectra (MS/MS) with high accuracy. Using graph neural n…☆56Apr 28, 2026Updated 5 months ago
- ☆37Jul 13, 2026Updated 3 months ago
- 🤖 MetaboT 🍵 is an AI system that accelerates mass spectrometry-(MS) based metabolomics knowledge graph mining☆35May 7, 2026Updated 5 months ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Python library for processing (tandem) mass spectrometry data and for computing spectral similarities.☆273Updated this week
- The Mass Spec Query Language (MassQL) is a domain specific language meant to be a succinct way to express a query in a mass spectrometry …☆58Apr 23, 2026Updated 5 months ago
- Deep learning similarity measure for comparing MS/MS spectra with respect to their chemical similarity☆89Sep 15, 2026Updated 3 weeks ago
- Awesome papers and codes list of small molecule mass spectrometry-related machine learning methods☆42Apr 15, 2026Updated 5 months ago
- ☆13Jan 16, 2025Updated last year
- A Deep Learning Framework to Interpret Raw Mass Spectrometry (m/z) Data☆26Jan 21, 2024Updated 2 years ago
- ☆77Aug 21, 2024Updated 2 years ago
- a python package for molecular formula analysis in MS-based small molecule studies☆41Aug 27, 2026Updated last month
- SIRIUS is a software for discovering a landscape of de-novo identification of metabolites using tandem mass spectrometry. This repository…☆170Aug 25, 2026Updated last month
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- a *biosynformatic* fingerprint to explore natural product distance and diversity☆25Aug 14, 2026Updated last month
- MS2Tox is a machine learning tool for predicting ecotoxicity of unidentified chemicals in water by nontarget LC/HRMS☆16Jan 8, 2026Updated 9 months ago
- A workflow for metabolite identification and accurate profiling in multidimensional LC-IM-MS-DIA measurements. DOI: 10.5281/zenodo.☆16Apr 25, 2023Updated 3 years ago
- ☆17Apr 7, 2026Updated 6 months ago
- [Bioinformatics] 3DMolMS: prediction of tandem mass spectra from 3D molecular conformations☆24Aug 12, 2026Updated 2 months ago
- ☆11Nov 30, 2024Updated last year
- ☆31Jul 1, 2026Updated 3 months ago
- Prediction of glycopeptide fragment mass spectra by deep learning☆12Feb 20, 2024Updated 2 years ago
- Official Implementation of Expressivity and Generalization: Fragment-Biases for Molecular GNNs☆20Nov 6, 2024Updated last year
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- This repository contains training data for retention time prediction for the identification of metabolites from non-targeted LC-MS based …☆66Jul 9, 2026Updated 3 months ago
- ☆30Aug 25, 2026Updated last month
- mzSpecLib: A standard format to exchange/distribute spectral libraries☆33Mar 27, 2026Updated 6 months ago
- mzmine source code repository☆304Updated this week
- ☆24Oct 2, 2026Updated last week
- Knowledge-guided multilayer network approach is executed in MetDNA2☆16Nov 5, 2022Updated 3 years ago
- SECS is a machine learning framework designed for structure elucidation from spectra such as NMR, IR and MS.☆36Aug 26, 2026Updated last month