Physics‑Informed ML for Rapid NMR Prediction
Cut analysis time from hours to seconds with high‑accuracy chemical‑shift forecasts and automated peak assignments.
How AlgoMol Transforms NMR Prediction
Traditional DFT calculations take hours or days. AlgoMol delivers quantum-accurate predictions in seconds by combining physics-based descriptors with advanced machine learning.
Upload Structure
Submit your molecule as SMILES, MOL, or SDF format
Physics-Informed Analysis
Graph neural networks process quantum descriptors and molecular topology
Instant Results
Receive chemical shifts, peak assignments, and uncertainty estimates
Advanced NMR Prediction Capabilities
Multi-Nuclear Support
Accurate predictions for 1H, 13C, 19F, and 31P nuclei with nucleus-specific models trained on extensive spectroscopic databases.
Quantum-Chemical Foundation
DFT-level electronic descriptors capture chemical environment effects that pure empirical models miss, ensuring reliable predictions for novel molecules.
Sub-Second Predictions
Replace hours of DFT calculations with instant ML inference while maintaining chemical accuracy.
Uncertainty Quantification
Bayesian inference provides calibrated confidence intervals for every predicted chemical shift.
Automated Peak Assignment
AI-powered assignment algorithms match predicted shifts to experimental spectra with confidence scores.
Scalable Integration
REST API and CLI tools enable batch processing and seamless workflow integration.
Accelerate Your Research Workflow
Structure Elucidation
Rapidly validate proposed structures by comparing predicted vs. experimental NMR data, reducing analysis time from days to minutes.
Synthetic Planning
Predict NMR signatures of target molecules and intermediates to guide synthesis route design and monitor reaction progress.
Database Screening
Generate NMR predictions for large molecular libraries to prioritize candidates and predict analytical challenges.
Method Development
Optimize NMR experiments by predicting chemical shift ranges and multiplicities before acquiring spectra.
Experience AlgoMol in Action
See live NMR predictions on your molecules. Our scientists will walk you through the platform and discuss how AlgoMol can accelerate your research workflow.
Schedule Your DemoContact Us
Email: lanl2vz@AlgoMol.com