Pan Chen, Shaohong Chen, Mark Wang,
Shi Xuan Leong, Priscilla Fung, Varinia Bernales, Alan Aspuru-Guzik.
Schema for In-Context Learning.
arXiv (2025).
Shi Xuan Leong, Caleb E. Griesbach, Rui Zhang, Kourosh Darvish, Yuchi Zhao, Abhijoy Mandal, Yunheng Zou, Han Hao, Varinia Bernales, Alán Aspuru-Guzik.
Steering towards safe self-driving laboratories.
Nature Reviews Chemistry (2025).
Madeleine Gaidimas, Abhijoy Mandal, Pan Chen,
Shi Xuan Leong, Gyu-Hee Kim, Akshay Talekar, Kent Kirlikovali, Kourosh Darvish, Omar Farha, Varinia Bernales, Alan Aspuru-Guzik.
Computer Vision for High-Throughput Materials Synthesis: A Tutorial for Experimentalists.
ChemRxiv (2025).
Shi Xuan Leong, Sergio Pablo-García, Brandon Wong, Alán Aspuru-Guzik.
MERMaid: Universal multimodal mining of chemical reactions from PDFs using vision-language models.
Matter (2025).
Yunheng Zou, Austin H. Cheng, Abdulrahman Aldossary, Jiaru Bai,
Shi Xuan Leong, Jorge Arturo Campos-Gonzalez-Angulo, Changhyeok Choi, Cher Tian Ser, Gary Tom, Andrew Wang, Zijian Zhang, Ilya Yakavets, Han Hao, Chris Crebolder, Varinia Bernales, Alán Aspuru-Guzik.
El Agente: An autonomous agent for quantum chemistry.
Matter (2025).
Yue Ouyang, Wei Zong, Xuan Gao,
Shi Xuan Leong, Jaslyn Ru Ting Chen, Yuhang Dai, Haobo Dong, In Yee Phang, Paul R. Shearing, Guanjie He, Yue‐E Miao, Tianxi Liu, Xing Yi Ling.
Regulating Interfacial Molecular Configuration to Drive Facet‐Selective Zn Metal Deposition.
Angewandte Chemie (2025).
Stefan P. Schmid, Ella Miray Rajaonson, Cher Tian Ser, Mohammad Haddadnia,
Shi Xuan Leong, Alán Aspuru-Guzik, Agustinus Kristiadi, Kjell Jorner, Felix Strieth-Kalthoff.
One Set to Rule Them All: How to Obtain General Chemical Conditions via Bayesian Optimization over Curried Functions.
arXiv (2025).
Jaslyn Ru Ting Chen, Emily Xi Tan, Jingxiang Tang,
Shi Xuan Leong, Sean Kai Xun Hue, Chi Seng Pun, In Yee Phang, Xing Yi Ling.
Machine Learning-Based SERS Chemical Space for Two-Way Prediction of Structures and Spectra of Untrained Molecules.
Journal of the American Chemical Society (2025).
Austin H. Cheng, Cher Tian Ser, Marta Skreta, Andrés Guzmán-Cordero, Luca Thiede, Andreas Burger, Abdulrahman Aldossary,
Shi Xuan Leong, Sergio Pablo-García, Felix Strieth-Kalthoff, Alán Aspuru-Guzik.
Spiers Memorial Lecture: How to do impactful research in artificial intelligence for chemistry and materials science.
Faraday Discussions (2025).
Junru Ren, Abhijoy Mandal, Rama El-Khawaldeh,
Shi Xuan Leong, Jason Hein, Alán Aspuru-Guzik, Lazaros Nalpantidis, Kourosh Darvish.
Context-aware Computer Vision for Chemical Reaction State Detection.
Digital Discovery (2025).
Lam Bang Thanh Nguyen, Emily Xi Tan,
Shi Xuan Leong, Charlynn Sher Lin Koh, Murugan Madhumita, In Yee Phang, Xing Yi Ling.
Harnessing Cooperative Multivalency in Thioguanine for Surface‐Enhanced Raman Scattering (SERS)‐Based Differentiation of Polyfunctional Analytes Differing by a Single Functional Group.
Angewandte Chemie (2024).
Abdulrahman Aldossary, Jorge Arturo Campos‐Gonzalez‐Angulo, Sergio Pablo‐García,
Shi Xuan Leong, Ella Miray Rajaonson, Luca Thiede, Gary Tom, Andrew Wang, Davide Avagliano, Alán Aspuru‐Guzik.
In Silico Chemical Experiments in the Age of AI: From Quantum Chemistry to Machine Learning and Back.
Advanced Materials (2024).
Haoming Bao,
Shi Xuan Leong, Jaslyn Ru Ting Chen, Zhenhai Shi, Suli Chen, Yan Lv, Tianxi Liu, In Yee Phang, Xing Yi Ling.
Advancing Energy Systems with In-Situ and Operando Surface-Enhanced Raman Scattering Spectroscopy.
CCS Chemistry (2024).
Emily Xi Tan,
Shi Xuan Leong, Wei an Liew, In Yee Phang, Jie Ying Ng, Nguan Soon Tan, Yie Hou Lee, Xing Yi Ling.
Forward-predictive SERS-based chemical taxonomy for untargeted structural elucidation of epimeric cerebrosides.
Nature Communications (2024).
Shi Xuan Leong, Sergio Pablo-García, Zijian Zhang, Alán Aspuru-Guzik.
Automated electrosynthesis reaction mining with multimodal large language models (MLLMs).
Chemical Science (2024).
Shi Xuan Leong, Emily Xi Tan, Xuemei Han, Irvan Luhung, Ngu War Aung, Lam Bang Thanh Nguyen, Si Yan Tan, Haitao Li, In Yee Phang, Stephan Schuster, Xing Yi Ling.
Surface-Enhanced Raman Scattering-Based Surface Chemotaxonomy: Combining Bacteria Extracellular Matrices and Machine Learning for Rapid and Universal Species Identification.
ACS Nano (2023).
Shi Xuan Leong, Ya‐Chuan Kao, Xuemei Han, Zhong Wei Poh, Jaslyn Ru Ting Chen, Emily Xi Tan, Yong Xiang Leong, Yih Hong Lee, Wei Xuan Teo, George W. Yip, Yulin Lam, Xing Yi Ling.
Achieving Molecular Recognition of Structural Analogues in Surface‐Enhanced Raman Spectroscopy: Inducing Charge and Geometry Complementarity to Mimic Molecular Docking.
Angewandte Chemie International Edition (2023).
Carice Chong, Zher Nin Tan, Siew Kheng Boong, Zhi Zhong Ang,
Shi Xuan Leong, Yih Hong Lee, Haitao Li, Hiang Kwee Lee.
Incorporating Chaotropic/Kosmotropic Chemistries onto Plasmonic Nanoheater to Boost Steam Generation Beyond its Photothermal Property.
Small (2023).
Yong Xiang Leong, Emily Xi Tan,
Shi Xuan Leong, Charlynn Sher Lin Koh, Lam Bang Thanh Nguyen, Jaslyn Ru Ting Chen, Kelin Xia, Xing Yi Ling.
Where Nanosensors Meet Machine Learning: Prospects and Challenges in Detecting Disease X.
ACS Nano (2022).
Lam Bang Thanh Nguyen, Yong Xiang Leong, Charlynn Sher Lin Koh,
Shi Xuan Leong, Siew Kheng Boong, Howard Yi Fan Sim, Gia Chuong Phan‐Quang, In Yee Phang, Xing Yi Ling.
Inducing Ring Complexation for Efficient Capture and Detection of Small Gaseous Molecules Using SERS for Environmental Surveillance.
Angewandte Chemie International Edition (2022).
Shi Xuan Leong, Yong Xiang Leong, Emily Xi Tan, Howard Yi Fan Sim, Charlynn Sher Lin Koh, Yih Hong Lee, Carice Chong, Li Shiuan Ng, Jaslyn Ru Ting Chen, Desmond Wei Cheng Pang, Lam Bang Thanh Nguyen, Siew Kheng Boong, Xuemei Han, Ya-Chuan Kao, Yi Heng Chua, Gia Chuong Phan-Quang, In Yee Phang, Hiang Kwee Lee, Mohammad Yazid Abdad, Nguan Soon Tan, Xing Yi Ling.
Noninvasive and Point-of-Care Surface-Enhanced Raman Scattering (SERS)-Based Breathalyzer for Mass Screening of Coronavirus Disease 2019 (COVID-19) under 5 min.
ACS Nano (2022).
Emily Xi Tan, Yichao Chen, Yih Hong Lee, Yong Xiang Leong,
Shi Xuan Leong, Chelsea Violita Stanley, Chi Seng Pun, Xing Yi Ling.
Incorporating plasmonic featurization with machine learning to achieve accurate and bidirectional prediction of nanoparticle size and size distribution.
Nanoscale Horizons (2022).
Shi Xuan Leong, Yong Xiang Leong, Charlynn Sher Lin Koh, Emily Xi Tan, Lam Bang Thanh Nguyen, Jaslyn Ru Ting Chen, Carice Chong, Desmond Wei Cheng Pang, Howard Yi Fan Sim, Xiaochen Liang, Nguan Soon Tan, Xing Yi Ling.
Emerging nanosensor platforms and machine learning strategies toward rapid, point-of-need small-molecule metabolite detection and monitoring.
Chemical Science (2022).
Charlynn Sher Lin Koh, Howard Yi Fan Sim,
Shi Xuan Leong, Siew Kheng Boong, Carice Chong, Xing Yi Ling.
Plasmonic Nanoparticle-Metal–Organic Framework (NP–MOF) Nanohybrid Platforms for Emerging Plasmonic Applications.
ACS Materials Letters (2021).
Shi Xuan Leong, Charlynn Sher Lin Koh, Howard Yi Fan Sim, Yih Hong Lee, Xuemei Han, Gia Chuong Phan-Quang, Xing Yi Ling.
Enantiospecific Molecular Fingerprinting Using Potential-Modulated Surface-Enhanced Raman Scattering to Achieve Label-Free Chiral Differentiation.
ACS Nano (2021).
Shi Xuan Leong, Li Keng Koh, Charlynn Sher Lin Koh, Gia Chuong Phan-Quang, Hiang Kwee Lee, Xing Yi Ling.
In Situ Differentiation of Multiplex Noncovalent Interactions Using SERS and Chemometrics.
ACS Applied Materials & Interfaces (2020).
Chee Leng Lay, Charlynn Sher Lin Koh, Yih Hong Lee, Gia Chuong Phan-Quang, Howard Yi Fan Sim,
Shi Xuan Leong, Xuemei Han, In Yee Phang, Xing Yi Ling.
Two-Photon-Assisted Polymerization and Reduction: Emerging Formulations and Applications.
ACS Applied Materials & Interfaces (2020).
Gia Chuong Phan-Quang, Zhe Yang, Charlynn Sher Lin Koh, Howard Yi Fan Sim,
Shi Xuan Leong, Xing Yi Ling.
Plasmonic-induced overgrowth of amorphous molybdenum sulfide on nanoporous gold: An ambient synthesis method of hybrid nanoparticles with enhanced electrocatalytic activity.
The Journal of Chemical Physics (2019).
Gia Chuong Phan-Quang, Xuemei Han, Charlynn Sher Lin Koh, Howard Yi Fan Sim, Chee Leng Lay,
Shi Xuan Leong, Yih Hong Lee, Nicolas Pazos-Perez, Ramon A. Alvarez-Puebla, Xing Yi Ling.
Three-Dimensional Surface-Enhanced Raman Scattering Platforms: Large-Scale Plasmonic Hotspots for New Applications in Sensing, Microreaction, and Data Storage.
Accounts of Chemical Research (2019).
Shi Xuan Leong, Mariolino Carta, Richard Malpass-Evans, Neil B. McKeown, Elena Madrid, Frank Marken.
One-step preparation of microporous Pd@cPIM composite catalyst film for triphasic electrocatalysis.
Electrochemistry Communications (2018).
Shi Xuan Leong, Carmen C. Mayorga-Martinez, Xinyi Chia, Jan Luxa, Zdeněk Sofer, Martin Pumera.
2H → 1T Phase Change in Direct Synthesis of WS₂ Nanosheets via Solution-Based Electrochemical Exfoliation and Their Catalytic Properties.
ACS Applied Materials & Interfaces (2017).
Shi Xuan Leong, Carmen C. Mayorga-Martinez, Zdeněk Sofer, Jan Luxa, Shu Min Tana, Martin Pumera.
A study of the effect of sonication time on the catalytic performance of layered WS₂ from various sources.
Physical Chemistry Chemical Physics (2017).