Code for generation and benchmarks of the Multimodal Spectroscopic Dataset
☆55Jun 23, 2025Updated 11 months ago
Alternatives and similar repositories for multimodal-spectroscopic-dataset
Users that are interested in multimodal-spectroscopic-dataset 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 implementation for paper "Raman spectra matching with contrastive representation learning"☆19Nov 22, 2022Updated 3 years ago
- ☆60Mar 23, 2026Updated 2 months ago
- AI for Chemical Spectra☆18May 23, 2026Updated last week
- Prediction molecular structure from NMR spectra☆46Mar 19, 2024Updated 2 years ago
- MassSpecGym: A benchmark for the discovery and identification of molecules (NeurIPS 2024 Spotlight)☆127May 8, 2026Updated 3 weeks ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Predicting MS1 precursor chemical formula from MS/MS data☆25Sep 20, 2023Updated 2 years ago
- ☆23Sep 18, 2025Updated 8 months ago
- ☆17Feb 13, 2023Updated 3 years ago
- 【Nature Computational Science 2025🔥】Deep peak property learning for efficient chiral molecules ECD spectra prediction☆51Jan 12, 2025Updated last year
- This repository contains a reaction condition selector.☆15Mar 19, 2025Updated last year
- PolyMetriX is a comprehensive Python library that powers the entire machine learning workflow for polymer informatics.☆43Nov 17, 2025Updated 6 months ago
- ☆24Nov 24, 2024Updated last year
- NMR structure elucidation☆22Jun 16, 2025Updated 11 months ago
- How good are LLMs at chemistry?☆139Jan 26, 2026Updated 4 months ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- An Image-enhanced Molecular Graph Representation Learning Framework (IJCAI 2024)☆17Dec 24, 2024Updated last year
- Code for training a language model reaction predictor. (To accompany our paper on the OOD evaluation of reaction predictors).☆12Jan 13, 2025Updated last year
- MASS-SPEC ATTENDS TO DE NOVO MOLECULAR GENERATION☆20Sep 23, 2025Updated 8 months ago
- This repo contains ReactionDataExtractor v.2 - software toolkit for extraction of information from chemical reaction schemes☆31Oct 17, 2023Updated 2 years ago
- SECS is a machine learning framework designed for structure elucidation from spectra such as NMR and IR.☆24Mar 19, 2026Updated 2 months ago
- Tandem Mass Spectrum Prediction with Graph Transformers☆100Aug 26, 2024Updated last year
- Awesome papers and codes list of small molecule mass spectrometry-related machine learning methods☆38Apr 15, 2026Updated last month
- ☆16Oct 15, 2025Updated 7 months ago
- CREMP: Conformer-Rotamer Ensembles of Macrocyclic Peptides for Machine Learning☆25Aug 13, 2024Updated last year
- 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.
- Official Implementation of Expressivity and Generalization: Fragment-Biases for Molecular GNNs☆20Nov 6, 2024Updated last year
- ☆53Apr 19, 2024Updated 2 years ago
- Efficiently predicting high resolution mass spectra with graph neural networks☆32Aug 3, 2023Updated 2 years ago
- ☆35Feb 18, 2025Updated last year
- ☆11Apr 25, 2026Updated last month
- ☆18Jul 17, 2025Updated 10 months ago
- Frontend for evaluating humans on chemistry questions☆11Sep 1, 2024Updated last year
- ☆10Jul 30, 2024Updated last year
- ☆11Oct 1, 2021Updated 4 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.
- ☆49Jun 30, 2025Updated 11 months ago
- Predicting molecular structure from Infrared (IR) Spectra☆29Jun 6, 2024Updated last year
- Deep-Learning-Based Components Identification for Raman Spectroscopy☆52Jan 3, 2020Updated 6 years ago
- ☆11Oct 14, 2023Updated 2 years ago
- ☆31Apr 3, 2025Updated last year
- ☆29Jun 23, 2023Updated 2 years ago
- Publicly-accessible repo for ACS paper "Rapid Approximate Subset-Based Spectra Prediction for Electron Ionization−Mass Spectrometry" (RAS…☆26Jan 25, 2023Updated 3 years ago