人工智能赋能化学学科的研究中，对复杂物质进行降维编码极为关键。编码就是把复杂的结构数字化，变成参数化的描述符。谱学能够基于物理规则，对结构、性质与功能信息进行压缩，是物质世界的天然描述符。课题组长期致力于谱学描述符的相关研究，破解复杂化学体系的维度灾难、理实脱节、数据离散稀缺、筛选优化困难等难题，以可计算、可测量的谱学描述符为抓手，通过机器学习建立清晰的谱-构-效关系模型，揭示化学反应动态演化规律，实现化学品的高通量筛选与智能生成。多项理论工作被实验研究证实，实现了谱学智能对化学创新的有效驱动，也为解决日益复杂的化学问题提供了新思路。

目前，已在国际一流学术期刊共发表SCI收录论文50余篇，其中通讯作者和第一作者（含共同）论文35篇，包括Nat. Catal.、J. Am. Chem. Soc.、Angew. Chem. Int. Ed.、Proc. Natl. Acad. Sci. U.S.A.等，受到相关领域同行的广泛关注，被Chem. Soc. Rev.、Chem. Rev.、Nat. Rev. Mater.等杂志的多篇权威综述文章引用评述。与此同时，所提出的谱学描述符帮助实验合作课题组实现了多种催化体系的高效设计与高通量筛选，并在机器化学家平台上指导了科研实践。主持国家自然科学基金青年项目与面上项目，作为项目骨干成员参与国家重大科研仪器研制项目。

近期代表性成果如下：

[1] Infrared spectroscopybased zero-shot learning for identifying reaction intermediates in unseen systems, PNAS, 2025, 122(32): e2506834122

[2] Quantitative Insight into the Electric Field Effect on CO2 Electrocatalysis via Machine Learning Spectroscopy, JACS, 2024, 146(50): 34551-34559

[3] Catalytic Structure Design by AI Generating with Spectroscopic Descriptors, JACS, 2023, 145(49): 26817-26823

[4] Machine Learning of Spectra-Property Relationship for Imperfect and Small Chemistry Data, PNAS, 2023, 120(20): e2220789120

[5] Identifying a highly efficient molecular photocatalytic CO2 reduction system via descriptor-based high-throughput screening, Nature Catalysis, 2025, 8(2): 126-136

[6] Identifying Chemical Reaction Processes by Machine Learned Spectroscopy, CCS Chemistry, 2025, 7(8): 2315-2324

[7] Cross-database property prediction and multifunctional molecule screening via spectral descriptor, Chinese Chemical Letters

[8] Fusion of Multiple Spectra for Investigating Chemical Bonding Properties via Machine Learning, The Journal of Physical Chemistry Letters, 2023, 14(33): 7461-7468

[9] Decoupling Analysis of O2 Adsorption on Metal–N–C Single-Atom Catalysts via Data-Driven Descriptors, The Journal of Physical Chemistry Letters, 2023, 14(20): 4760-4765

[10] Interlayer Charge Transfer Regulates Single-Atom Catalytic Activity on Electride/Graphene 2D Heterojunctions, JACS, 2023, 145(8): 4783-4783

[11] Accelerated Screening of Alternative DNA Base‐Organic Molecule‐Base Architectures via Integrated Theory and Experiment, Angew, 2024, 63(35)

[12] Spectra-based clustering of high-entropy alloy catalysts: improved insight over use of atomic structure, Chemical Science, 2025, 16(11): 4646-4653

[13] Cross-Modal Prediction of Spectral and Structural Descriptors via a Pretrained Model Enhanced with Chemical Insights, The Journal of Physical Chemistry Letters, 2024, 15(34): 8766-8772

[14] Deep Learning Accelerated Determination of Hydride Locations in Metal Nanoclusters, Angew, 2021, 60(22): 12289-12292

[15] Prediction by Convolutional Neural Networks of CO2/N2 Selectivity in Porous Carbons from N2 Adsorption Isotherm at 77 K, Angew, 2020, 59(44): 19645-19648