SpecX - Functional Group Inference (Simulated Spectra): leaderboard
Metric: Macro-F1 (0-1; 37 SMARTS functional-group labels, zero-shot from text-encoded simulated 1H-NMR, 13C-NMR, HSQC, IR and MS spectra of the Small subset, random split). Source: arxiv.org. Saturation forecast: Around February 2027. 3 models tracked.
Top models
| # | Model | Score |
|---|---|---|
| 1 | GPT-4.1 Mini | 0.41 |
| 2 | DeepSeek V3 | 0.38 |
Interactive version: theaggregate.ai/benchmark?slug=specx-functional-group-inference-simulated-spectra · How It Works · Data refreshed daily, snapshot 2026-09-26.