Author

Yixuan Chen

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Preprint Aug 2026

Simulation-to-real transfer learning for infrared spectroscopic chemical sensing and analysis from molecules to complex samples

UltraIR is introduced, a foundation model for IR spectroscopy with more than 100 million parameters that enables simulation-to-real transfer learning for chemical sensing and analysis from molecules to complex samples and outperforms conventional machine-learning and task-specific deep-learning baselines.

Yu-Sen Tan, Yixuan Chen, Zheng Fang et al. · 0 citations

Jul 2026

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

Inferring molecular structures from infrared (IR) spectra is a fundamental yet challenging problem. A key difficulty is that an IR spectrum provides limited structural information: different molecules may share similar functional groups and local vibrational patterns, leading to highly similar spectral responses. Thus,...

Yixuan Chen, Bo Liu, Yu-Sen Tan et al. · arXiv.org · 0 citations