AI for Chemical Spectra
☆21Oct 28, 2026Updated this week
Alternatives and similar repositories for awesome-ChemicalSpectraAI
Users that are interested in awesome-ChemicalSpectraAI are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Predicting molecular structure from multimodal spectroscopic data☆31Sep 28, 2026Updated last month
- NMR structure elucidation☆30Jun 16, 2025Updated last year
- [NeurIPS 2025] MS-BART: Unified Modeling of Mass Spectra and Molecules for Structure Elucidation☆13Sep 30, 2026Updated last month
- ✨✨ Latest Advances on AI for Spectra Data Analysis (SpectraAI)☆30Nov 24, 2025Updated 11 months ago
- Plugin to show molecule images on mouseover using RDKit and Altair☆11May 15, 2024Updated 2 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Code for generation and benchmarks of the Multimodal Spectroscopic Dataset☆58Jun 23, 2025Updated last year
- [ICLR 2025] The source code of "MolSpectra: Pre-training 3D Molecular Representation with Multi-modal Energy Spectra"☆20Apr 19, 2025Updated last year
- A pioneering unified platform designed to systematize and accelerate deep learning research in spectroscopy.☆38Aug 8, 2026Updated 2 months ago
- Omni-Mol: Multitask Molecular Model for Any-to-any Modalities (NeurIPS 2025)☆16Dec 27, 2025Updated 10 months ago
- ☆20Jul 17, 2025Updated last year
- Quantitative Estimate Index for Early-Stage Screening of Compounds Targeting Protein-Protein Interactions☆21Nov 28, 2023Updated 2 years ago
- ☆13Jan 25, 2026Updated 9 months ago
- QCBench: Evaluating Large Language Models on Domain-Specific Quantitative Chemistry (JCIM 2025)☆12Oct 5, 2025Updated last year
- ☆14Jul 15, 2024Updated 2 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Personal data collection and reporting☆12Aug 1, 2024Updated 2 years ago
- Library to dock molecules in crystal structures, including nanoporous materials☆15Sep 14, 2026Updated last month
- Prediction molecular structure from NMR spectra☆48Mar 19, 2024Updated 2 years ago
- MolSpectLLM: A Molecular Foundation Model Bridging Spectroscopy, Molecule Elucidation, and 3D Structure Generation☆15Oct 4, 2025Updated last year
- Official Code Repository for the paper "Mol-LLaMA: Towards General Understanding of Molecules in Large Molecular Language Model"☆35Sep 30, 2025Updated last year
- VenusFold☆16Sep 14, 2026Updated last month
- 🤓 Official Code of Paper: NMRTrans: Structure Elucidation from Experimental NMR Spectra via Set Transformers(KDD 2026)☆18Aug 10, 2026Updated 2 months ago
- [NeurIPS 24] Can LLMs Solve Molecule Puzzles? A Multimodal Benchmark for Molecular Structure Elucidation☆21Jan 2, 2026Updated 10 months ago
- Improve the accuracy of database search by using BERT to embed MS/MS reasonably☆21Oct 15, 2024Updated 2 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- ☆19Jun 14, 2025Updated last year
- Deep learning similarity measure for comparing MS/MS spectra with respect to their chemical similarity☆89Sep 15, 2026Updated last month
- Codebase for NaFM: Pre-training a Foundation Model for Small-Molecule Natural Products☆29May 10, 2026Updated 5 months ago
- SIU: A Million-Scale Structural Small Molecule-Protein Interaction Dataset for Unbiased Bioactivity Prediction☆17Feb 17, 2025Updated last year
- Implementation for NeurIPS 2025 paper "Retro-R1: LLM-based Agentic Retrosynthesis"☆15Dec 3, 2025Updated 10 months ago
- ADEPT: Automated molecular Dynamics Engine for Polymer simulaTions☆17Jun 27, 2026Updated 4 months ago
- Common Chemical Libraries☆15Updated this week
- Public repo for "Towards End-to-End Electron Density Field Generation for Powder Crystallography: A Deep Learning Approach"☆12Apr 26, 2024Updated 2 years ago
- LLM Reasoning Benchmark & Chain-of-Thoughts Dataset for Chemistry☆57Oct 9, 2025Updated last year
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- ☆15Jan 27, 2025Updated last year
- This is an official repository of Vib2Mol☆13Sep 10, 2026Updated last month
- Prediction of tandem mass spectra from 3D molecular conformations