XMe ‐ Xiamen Molecular Electronics Code: An Intelligent and Open‐Source Data Analysis Tool for Single‐Molecule Conductance Measurements

Z Pan, G Dong, C Shang, R Li, T Gao… - Chinese Journal of …, 2024 - Wiley Online Library
Comprehensive Summary Charge transport characterization of single‐molecule junctions is
essential for the fundamental research of single‐molecule physical chemistry and the …

HTE and machine learning-assisted development of iridium (I)-catalyzed selective O–H bond insertion reactions toward carboxymethyl ketones

Y Xu, F Ren, L Su, Z Xiong, X Zhu, X Lin… - Organic Chemistry …, 2023 - pubs.rsc.org
Functional group substituted carboxymethyl ketones, particularly heterocyclic ones, are
important structural motifs in biologically active molecules, but their synthesis is challenging …

SynAsk: unleashing the power of large language models in organic synthesis

C Zhang, Q Lin, B Zhu, H Yang, X Lian, H Deng… - Chemical …, 2025 - pubs.rsc.org
The field of natural language processing (NLP) has witnessed a transformative shift with the
emergence of large language models (LLMs), revolutionizing various language tasks and …

HTE-and AI-assisted development of DHP-catalyzed decarboxylative selenation

Z Yu, Y Kong, B Li, S Su, J Rao, Y Gao, T Tu… - Chemical …, 2023 - pubs.rsc.org
1, 4-Dihydropyridine (DHP) derivatives play key roles in biology, but are rarely used as
catalysts in synthesis. Here, we developed a DHP derivative-catalyzed decarboxylative …

Artificial Intelligence-Driven Development of Nickel-Catalyzed Enantioselective Cross-Coupling Reactions

Y Gao, K Hu, J Rao, Q Zhu, K Liao - ACS Catalysis, 2024 - ACS Publications
The conventional approach to developing asymmetric synthetic methods relies heavily on
empirical optimization. However, the integration of artificial intelligence (AI) and high …

High-throughput experimentation and machine learning-promoted synthesis of α-phosphoryloxy ketones via Ru-catalyzed P (O) OH insertion reactions of sulfoxonium …

A Lin, J Liu, Y Xu, H Wu, Y Chen, Y Zhang, L Su… - Science China …, 2024 - Springer
Herein, we report a novel and highly efficient method for the synthesis of α-phosphoryloxy
carbonyl compounds via Ru-catalyzed P (O) OH insertion reactions of sulfoxonium ylides …

Iron‐Catalyzed Oxidative Deconstruction of Polyethylene Terephthalate to Terephthalic Acid under O2

S Wang, L Wang, T Xue, G Zhang… - Chinese Journal of …, 2024 - Wiley Online Library
Comprehensive Summary It is urgent to recycle polyethylene terephthalate (PET) effectively,
since it is the most consumed synthetic polyester and its improper disposal has caused …

Synthesize in a Smart Way: A Brief Introduction to Intelligence and Automation in Organic Synthesis

DZ Lin, G Fang, K Liao - Machine Learning in Molecular Sciences, 2023 - Springer
In this chapter, we will give a brief introduction to intelligence and automation in organic
synthesis. The chapter includes five main sections. In the first section, selected examples of …

化学自动合成机器态势分析及进展研究

鞠华俊, 王海名, 周秋菊, 边文越 - 数据与计算发展前沿, 2024 - jfdc.cnic.cn
[目的] 化学自动合成机器是重大前沿科学问题, 涉及合成科学, 信息科学, 计算机科学等多个学科.
准确分析, 研判其研究态势, 是我国精准布局该领域研究的重要前提和基础.[方法] 首先 …

Situation Analysis and Progress Research of Chemical Automatic Synthesis Machine

JU Huajun, W Haiming, Z Qiuju, B Wenyue - Frontiers of Data and …, 2024 - jfdc.cnic.cn
[Objective] Chemical automatic synthesis machine is a major frontier scientific problem
involving synthetic science, information science, computer science, and other disciplines …