Code for generation and benchmarks of the Multimodal Spectroscopic Dataset
☆52Jun 23, 2025Updated 9 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
- ☆56Mar 23, 2026Updated last week
- AI for Chemical Spectra☆16Mar 19, 2026Updated last week
- Prediction molecular structure from NMR spectra☆43Mar 19, 2024Updated 2 years ago
- Predicting MS1 precursor chemical formula from MS/MS data☆24Sep 20, 2023Updated 2 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.
- ☆22Sep 18, 2025Updated 6 months ago
- PolyMetriX is a comprehensive Python library that powers the entire machine learning workflow for polymer informatics.☆40Nov 17, 2025Updated 4 months ago
- ☆17Feb 13, 2023Updated 3 years ago
- 【Nature Computational Science 2025🔥】Deep peak property learning for efficient chiral molecules ECD spectra prediction☆50Jan 12, 2025Updated last year
- This repository contains a reaction condition selector.☆15Mar 19, 2025Updated last year
- ☆24Nov 24, 2024Updated last year
- NMR structure elucidation☆20Jun 16, 2025Updated 9 months ago
- How good are LLMs at chemistry?☆135Jan 26, 2026Updated 2 months ago
- An Image-enhanced Molecular Graph Representation Learning Framework (IJCAI 2024)☆17Dec 24, 2024Updated last year
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting with the flexibility to host WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Cloudways by DigitalOcean.
- 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 6 months ago
- MassSpecGym: A benchmark for the discovery and identification of molecules (NeurIPS 2024 Spotlight)☆116Nov 13, 2025Updated 4 months ago
- This repo contains ReactionDataExtractor v.2 - software toolkit for extraction of information from chemical reaction schemes☆30Oct 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 last week
- Awesome papers and codes list of small molecule mass spectrometry-related machine learning methods☆36Jan 18, 2026Updated 2 months ago
- CREMP: Conformer-Rotamer Ensembles of Macrocyclic Peptides for Machine Learning☆21Aug 13, 2024Updated last year
- Official Implementation of Expressivity and Generalization: Fragment-Biases for Molecular GNNs☆20Nov 6, 2024Updated last year
- ☆53Apr 19, 2024Updated last year
- Wordpress hosting with auto-scaling on Cloudways • AdFully Managed hosting built for WordPress-powered businesses that need reliable, auto-scalable hosting. Cloudways SafeUpdates now available.
- Efficiently predicting high resolution mass spectra with graph neural networks☆32Aug 3, 2023Updated 2 years ago
- ☆32Feb 18, 2025Updated last year
- ☆11Mar 20, 2026Updated last week
- ☆18Jul 17, 2025Updated 8 months ago
- Frontend for evaluating humans on chemistry questions☆11Sep 1, 2024Updated last year
- ☆11Oct 1, 2021Updated 4 years ago
- ☆47Jun 30, 2025Updated 9 months ago
- Predicting molecular structure from Infrared (IR) Spectra☆29Jun 6, 2024Updated last year
- Deep-Learning-Based Components Identification for Raman Spectroscopy☆51Jan 3, 2020Updated 6 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.
- ☆11Oct 14, 2023Updated 2 years ago
- ☆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
- Predicting tandem mass spectra from molecules☆135Feb 10, 2026Updated last month
- Theory Infused Neural Network☆11Sep 19, 2025Updated 6 months ago
- Synthetic Accessibility via Fragment Assembly Generation☆22Mar 16, 2026Updated 2 weeks ago
- ☆11Nov 3, 2019Updated 6 years ago