Publications
普通博士和博士后职位开放，欢迎对人工智能促进领域进步感兴趣的同学申请，专业为化学、物理、材料或计算机等。
Regular PhD and postdoctoral positions are open. We welcome applicants interested in advancing scientific discovery with artificial intelligence, especially those with backgrounds in chemistry, physics, materials science, computer science, or related fields.
2026
Article
74. Cycle-MS: A Closed-Loop End-to-End Framework for Mass Spectrometry Structure Elucidation
Article
73. A Cross-Domain Graph Learning Protocol for Single-Step Molecular Geometry Refinement
Article
72. Infrared Spectra Prediction for Carbonyl Group Utilizing a Graph Network Approach
Article
71. Unsupervised Hierarchical Symbolic Regression for Interpretable Property Modeling in Complex Multi-Variable Systems
Adv. Sci. 2026, 13, e21200. Cover of the issue
Review
70. Automation and AI-Powered Prediction in Chromatographic Separation
2025
Article
69. Computed ECD spectral data for over 10,000 chiral organic small molecules
Article
68. Orbital-Resolved Stepwise Single-Electron Capture Dynamics in a Single Fullerene
Article
67. Multimodal Learning in Synthetic Chemistry Applications: Gas Chromatography Retention Time Prediction and Isomer Separation Optimization
Article
66. Intelligent Column Chromatography Prediction Model Based on Automation and Machine Learning
Article
65. One-pot Decarbonylative Borylation of Aliphatic Aldehydes
Article
64. Explicit relation between thin film chromatography and column chromatography conditions from statistics and machine learning
Article
63. Decoupled peak property learning for efficient and interpretable ECD spectra prediction
2024
Article
61. Full on-device manipulation of olefin metathesis for precise manufacturing
Review
60. Recent Advances in Methodologies for Radical-Mechanistic Borylation
Article
59. Infrared Spectra Prediction for Functional Group Region Utilizing a Machine Learning Approach with Structural Neighboring Mechanism
Article
57. Machine Learning-Driven Discovery and Structure-Activity Relationship Analysis of Conductive Metal-Organic Frameworks
Article
55. Photoinduced Decarbonylative Borylation of Alkyl Aldehyde through 4-Alkyl-1,4-Dihydropyridines
Review
54. Empowering Research in Chemistry and Materials Science through Intelligent Algorithms
Article
53. Visible-Light Induced Transition-Metal Free Redox-Neutral Carboxylation of Remote C(sp3)-H bonds via 1,5-Hydrogen Atom Transfer
2023
Review
52. Transforming organic chemistry research paradigms: moving from manual efforts to the intersection of automation and artificial intelligence
Article
51. First-principles Investigation of the Unique Role of Anode Surfaces in Organic Electrochemical Reactions
Article
50. Transition-metal Free Visible Light Photoredox-catalyzed Remote C(sp3)-H Borylation Enabled by 1,5-Hydrogen Atom Transfer
Article
49. Photocarboxylation of Remote C-H Bond through Nitrogen-Centred Radicals 1,5-Hydrogen Atom Transfer
Article
48. Retention Time Prediction for Chromatographic Enantioseparation by Quantile Geometry-enhanced Graph Neural Network
Review
47. Preview: "Cage escape" in photosensitized of diazonium derivatives
Article
46. Direct Stannylation and Silylation of Benzyl Alcohol by Palladium Catalysis
2022
Article
45. High-throughput automated platform for thin layer chromatography analysis
Article
44. High-throughput discovery of chemical structure-polarity relationships combining automation and machine learning techniques
Chem 2022, 8, 3202–3214. Cover of the issue
Article
43. Thermodynamic analysis of a novel multi-target temperature transcritical CO2 ejector-expansion refrigeration cycle with vapor-injection
Article
42. Precise electrical gating of the single-molecule Mizoroki-Heck reaction
Article
40. Thermodynamic analysis of the effect of internal heat exchanger on the dual-ejector transcritical CO2 cycle for low-temperature refrigeration
Article
37. Transition Metal Free Stannylation of Alkyl Halides: the Rapid Synthesis of Alkyltrimethylstannanes
Article
36. Electrocatalytic Oxidative Hydrofunctionalization Reactions of Alkenes via Co(II/III/IV) Cycle
Article
35. Accurate Single-Molecule Kinetic Isotope Effects
2021
Review
34. Carbon Capture, Utilization & Storage: A General Overview
Article
33. Unveiling the full reaction path of the Suzuki-Miyaura cross-coupling in a single molecule junction
Nat. Nanotechnol. 2021, 16, 1214–1223. Highlighted by Nat. Nanotechnol. 2021, 16, 1176–1177.
Article
32. Single-Molecule Electrical Spectroscopy of Organocatalysis
Matter 2021, 4, 2874–2885. Highlighted by Chem. 2021, 9, 2275-2276.
Article
30. Transition metal- and photo-free radical borylation of alkyl bromides and iodides by silane
Article
29. Recent Development of Aryl Diazonium Chemistry for the Derivatization of Aromatic Compounds
Article
28. Photo-induced radical borylation of hemiacetals via C−C bond cleavage
Article
27. An accurate, high-speed, portable bifunctional electrical detector for COVID-19
2020
Article
26. Anodic Oxidation Triggered Divergent 1,2- and 1,4-Group Transfer Reactions of β-Hydroxycarboxylic Acids Enabled by Electrochemical Regulation
Article
24. Cuprous halide catalysed carboxylation of alkenyl boronic acids and alkenyl boronic acid pinacol esters with CO2
2019
Article
23. Electrochemical Oxidative C–C Bond Cleavage of Cyclobutanols with Hydrogen Evolution: Access to γ-Keto Esters
Article
22. Electrochemical Carboxylation of Aryl Halides with CO2: Scope, Mechanism, and Applications to Late-Stage Functionalization
Article
21. Electrochemical Decarboxylative Alkylation of Ketones with Redox-Active Esters
Article
20. Photoinduced Decarboxylative Borylation of Carboxylic Acids via Triplet Energy Transfer
Article
19. Electrochemical Oxidative Coupling of Ketones and Thiols: Access to β-Ketosulfides
Article
17. Electrochemical Oxidative C–C Bond Formation: A Green Approach to α-Arylation of Ketones
Article
16. Photoinduced C–H Borylation of Heteroarenes with Bis(pinacolato)diboron
Article
15. Mn-Mediated Electrochemical Trifluoromethylation/C(sp2)–H Functionalization Cascade for the Synthesis of Azaheterocycles
2018
Article
13. Diboron-Assisted Interfacial Defect Control Strategy for Highly Efficient Planar Perovskite Solar Cells
Article
12. A General Electrochemical Strategy for Sandmeyer Reaction
Article
11. Oxidant-free oxidation of C−H bond by cathodic hydrogen evolution: a phosphonic Kolbe oxidation/cyclization process
Article
10. Addition of Diazo Compounds ipso-C-H bond to Carbon Disulfide: Synthesis of 1,2,3-Thiadiazoles Under Mild Conditions
Article
9. Oxidant-Free C(sp2)−H Functionalization/C−O Bond Formation: A Kolbe Oxidative Cyclization Process
Article
8. Renaissance of Sandmeyer-Type Reactions: Conversion of Aromatic C-N Bonds into C-X Bonds (X = B, Sn, P, CF3)
Article
7. Cu(I)-Catalyzed Asymmetric Cross-Coupling of N-Tosylhydrazones and Trialkylsilylethynes: Enantioselective Construction of C(sp)-C(sp3) Bonds
2017
Article
6. Direct Carboxylation of the Diazo Group ipso-C(sp2)–H bond with Carbon Dioxide: Access to Unsymmetrical Diazomalonates and Derivatives
暂无图片
Review
5. Chapter Two - Recent Advances in Transition-Metal-Catalyzed Cross-Coupling Reactions With N-Tosylhydrazones
暂无图片
2016
Article
4. Enantioselective Synthesis of Trisubstituted Allenes via Cu(I)-Catalyzed Coupling of Diazoalkanes with Terminal Alkynes
暂无图片
Article
3. Metal-Free Aromatic Carbon–Phosphorus Bond Formation via a Sandmeyer-Type Reaction
暂无图片
Article
2. Rhodium(I)-Catalyzed C−C Bond Activation of Siloxyvinylcyclopropanes with Diazoesters
暂无图片
2015
Article
1. Bi-functional Ligand-assisted Catalytic Ketone α-Alkenylation with Internal Alkynes: Controlled Synthesis of Enones and Mechanistic Studies
暂无图片
Prior to PKU faculty
Article
1. Synthesis, Structure, and Reactivity of Anionic sp2–sp3 Diboron Compounds: Readily Accessible Boryl Nucleophiles
暂无图片
Article
2. Transition metal-catalyzed ketone-directed or mediated C–H functionalization
暂无图片
Article
3. Cholate-Based Synthesis of Size-Tunable Cage Compounds
暂无图片
Article
4. Regioselective ketone α-alkylation with simple olefins via dual activation
暂无图片