works on
candidate calibration 1chemical informatics 1infrared spectroscopy 1model-agnostic 1molecular structure prediction 1

From the 1 of 1 linked paper with an AI index.

collaborators

1 paper

cs.AI2026

SpecCal: Ambiguity-Aware Candidate Calibration for Infrared Spectrum-Based Molecular Structure Reconstruction

Yixuan Chen, Bo Liu, Yusen Tan +3

The paper presents SpecCal, a training‑free, model‑agnostic framework that re‑ranks and augments candidate molecules to improve reconstruction of molecular structures from infrared…