Turn spectra into structures—fast, accurate, production-ready.
AlgoMol builds AI that predicts chemical shifts and assists assignments so you can verify structures in minutes, not days. NMR prediction is the core engine powering our computer-assisted elucidation workflow.
Batch jobs and CI/CD ready
Confidence intervals with every prediction
Cloud, private cloud, or on-prem
Our Products (Liquid-State NMR)
Start with high-accuracy predictions, then close the loop with assignment and verification. Built for scientists, designed for teams.
AlgoMol Predictor
High-accuracy chemical-shift prediction for 1H, 13C, 19F, 31P with calibrated uncertainty. Seconds per molecule; scale via API or CLI. Physics-informed ML captures subtle electronic effects while staying production-fast.
AlgoMol Elucidator
Computer-assisted structure elucidation from experimental spectra. Automated peak picking and assignment, candidate ranking against predicted shifts, and interactive review to move from spectra to structure with traceable confidence.
API & CLI Ready
Integrate into LIMS/ELN and pipelines for screening and QC.
Secure by Default
Isolated projects, role-based access, and flexible deployment.
Uncertainty by Design
Confidence intervals to guide decisions and triage edge cases.
Roadmap: Beyond NMR
Extending to MS and IR to provide multi-modal evidence.
Workflows: Predictor & Elucidator
Two focused flows tailor the experience to your task. Use Predictor when you need fast, high‑accuracy chemical shifts; use Elucidator when you want assignments and structure verification from experimental spectra.
AlgoMol Predictor — Shift Prediction
Provide Structure
Upload SMILES/MOL/SDF (single or batch via API/CLI). Optionally specify solvent/reference.
Physics‑Informed Inference
Graph features are embedded and a GNN predicts 1H, 13C, 19F, 31P shifts with calibrated uncertainty.
Calibrate & Export
Optional calibration vs. reference standards; export JSON/CSV; integrate into LIMS/ELN or pipelines.
AlgoMol Elucidator — Assignment & Verification
Ingest Spectra
Load experimental 1D/2D NMR (e.g., 1H, 13C, HSQC, HMBC) and optional candidate structures.
Peak Picking & Alignment
Automated peak picking/denoising; align predicted vs. experimental axes with uncertainty‑aware matching.
Assign & Rank
Match peaks to atoms using Predictor outputs, score assignments with confidence, rank candidates, and export a traceable report.
Why AlgoMol
NMR-First, Elucidation-Focused
Accurate shifts and assignments power end-to-end computer-assisted structure elucidation and verification.
Production-Grade SaaS
Scalable APIs, batch processing, audit trails, and deployment options that meet your security and throughput needs.
Automated Peak Assignment
AI-assisted matching of predicted shifts to experimental spectra with confidence scoring.
High-Accuracy Shift Prediction
Physics-informed models retain quantum-level fidelity with sub-second inference.
Reporting & Audit
Exportable reports with uncertainty, rationale, and versioned model metadata.
Seamless Integration
REST & CLI for LIMS, ELN, and workflow tools; easy scripting for libraries and QC.
Accelerate Your Research Workflow
Structure Elucidation
Validate proposed structures by comparing predicted vs. experimental NMR and rank candidates automatically.
Synthetic Planning
Predict NMR signatures of targets and intermediates to guide route design and monitor reaction progress.
Database Screening
Generate predictions for large libraries to triage candidates and anticipate spectral overlaps.
Method Development
Optimize experiments by predicting chemical shift ranges and multiplicities before acquisition.
QC and Release
Scriptable checks with uncertainty to standardize acceptance criteria.
Education
Interactive assignments and visualizations for training and teaching NMR.
Experience AlgoMol in Action
See AlgoMol Predictor and Elucidator on your molecules and spectra. We’ll demo prediction, assignment, and verification tailored to your use cases.