Spectrum-to-Structure
Input a vibrational spectrum and watch as an ML model predicts the most likely molecular structure in 3D.
inverse vibrational problem VIB retrieval decoding
The inverse problem of spectroscopy: given a spectrum, what molecule produced it? This simulation uses the Spekron encoder to embed spectra into a chemical latent space and retrieve the most likely molecular candidates.
How It Works
- Upload, paste, or draw a spectrum (IR or Raman)
- The Spekron encoder processes it through CNN tokenizer → Transformer → VIB head
- The z_chem latent vector is compared against a molecular database
- Top-k candidate structures are displayed in 3D with confidence scores
- Conformal prediction provides calibrated uncertainty bounds
Features
- Interactive spectrum drawing canvas
- Real-time ML inference (ONNX Runtime in browser)
- 3D molecular structure visualization
- Confidence scores and uncertainty quantification