Shi Xuan Leong

Nanyang Technological University — Singapore

Materials Science · Physical Sciences

17h-index1.2kcitations47works9.92yr avg
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Research Topics

Gold and Silver Nanoparticles Synthesis and Applications(11), Machine Learning in Materials Science(11), Biosensors and Analytical Detection(8), Computational Drug Discovery Methods(6), Spectroscopy Techniques in Biomedical and Chemical Research(6)

Publications47 total

Bayesian Optimized Electrosynthesis of Azobenzenes in a Self- Optimizing Flow Set-up: from DoE-guidance to Gram-Scale Preparation
2026Open Access
Computer Vision for High-Throughput Materials Synthesis: A Tutorial for Experimentalists
2025Open Access
Steering towards safe self-driving laboratories
Nature Reviews Chemistry·2025· 15 cited
Writing Scientific Review Articles in the Age of Generative Artificial Intelligence
ACS Applied Materials & Interfaces·2025· 2 cited
MERMaid: Universal multimodal mining of chemical reactions from PDFs using vision-language models
Matter·2025· 5 citedOpen Access
El Agente: An autonomous agent for quantum chemistry
Matter·2025· 21 citedOpen Access
Bayesian Optimization Hackathon for Chemistry and Materials
2025· 1 citedOpen Access
Regulating Interfacial Molecular Configuration to Drive Facet‐Selective Zn Metal Deposition
Angewandte Chemie International Edition·2025· 32 cited
Regulating Interfacial Molecular Configuration to Drive Facet‐Selective Zn Metal Deposition
Angewandte Chemie·2025· 5 cited
MERMaid: Universal multimodal mining of chemical reactions from PDFs using vision-language models
2025· 3 citedOpen Access
One Set to Rule Them All: How to Obtain General Chemical Conditions via Bayesian Optimization over Curried Functions
ArXiv.org·2025· 2 citedOpen Access
Machine Learning-Based SERS Chemical Space for Two-Way Prediction of Structures and Spectra of Untrained Molecules
Journal of the American Chemical Society·2025· 14 cited
El Agente: An Autonomous Agent for Quantum Chemistry
SSRN Electronic Journal·2025Open Access
Steering towards safe self-driving laboratories
2024· 2 citedOpen Access
Spiers Memorial Lecture: How to do impactful research in artificial intelligence for chemistry and materials science
Faraday Discussions·2024· 11 citedOpen Access
Author response for "Automated electrosynthesis reaction mining with multimodal large language models (MLLMs)"
2024
Automated electrosynthesis reaction mining with multimodal large language models (MLLMs)
2024· 5 citedOpen Access
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· 1 cited
Harnessing Cooperative Multivalency in Thioguanine for Surface‐Enhanced Raman Scattering (SERS)‐Based Differentiation of Polyfunctional Analytes Differing by a Single Functional Group
Angewandte Chemie International Edition·2024· 11 cited
In Silico Chemical Experiments in the Age of AI: From Quantum Chemistry to Machine Learning and Back
Advanced Materials·2024· 57 citedOpen Access
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Frequent Co-authors

Xing Yi Ling(24), Charlynn Sher Lin Koh(15), Alán Aspuru‐Guzik(13), Emily Xi Tan(11), Jaslyn Ru Ting Chen(11), In Yee Phang(11), Sergio Pablo‐García(10), Yong Xiang Leong(9), Howard Yi Fan Sim(9), Yih Hong Lee(8), Lam Bang Thanh Nguyen(8), Gia Chuong Phan‐Quang(8), Xuemei Han(7), Abdulrahman Aldossary(6), Siew Kheng Boong(5), Jorge A. Campos-Gonzalez-Angulo(5), Ella Miray Rajaonson(5), Gary Tom(5), Zijian Zhang(5), Varinia Bernales(5)