Author

Xiang-Xiang Zeng

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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

A Multi-Modal Cyclic Peptide Representation Learning Framework for Membrane Permeability Prediction.

MultiMol is a multimodal framework that integrates SMILES sequences, molecular images, molecular graphs, and 3D conformations through tailored pre-training tasks and a scalable fusion mechanism, and consistently outperforms existing methods in cyclic peptide permeability prediction.

Haowen Chen, Xiuxiu Chao, Weihao Ou et al. · IEEE journal of biomedical a... · 0 citations