#chemical informatics
topicchemical informatics
2 papers · 1 filter
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…
cs.AI2026
Agentic generation of verifiable rules for deterministic, self-expanding reaction classification
Daniel Armstrong, Maarten Dobbelaere, Valentas Olikauskas +4
The paper introduces an automated system where multiple large language models classify chemical reactions and generate verifiable reaction rules, expanding a reaction taxonomy from…