SpecX - Functional Group Inference (Experimental Spectra): leaderboard
Naming the functional groups present in a molecule from experimentally measured mass and UV-Vis spectra, zero-shot and without the molecular formula (SpecX, Xiang et al., 2026), on the benchmark's Exp subset of 432 molecules. Macro-averaged F1 from 0 to 1 over 37 SMARTS-defined functional groups on the random-split test set; higher is better.
Metric: Macro-F1 (0-1; 37 SMARTS functional-group labels, zero-shot from text-encoded experimental MS and UV-Vis spectra of the Exp subset, random split). Source: arxiv.org. Saturation forecast: Around February 2027. 3 models tracked.
Top models
| # | Model | Score | Overall rank |
|---|---|---|---|
| 1 | DeepSeek V3 | 0.34 | #705 |
| 2 | GPT-4.1 Mini | 0.34 | #775 |
No result here: #1 Claude Fable 5.2, #2 Gemini 4 Carbon, #5 Claude Opus 5.5.
Interactive version: theaggregate.ai/benchmark?slug=specx-functional-group-inference-experimental-spectra · How It Works · Data refreshed daily, snapshot 2026-11-12.