高通量计算与机器学习相结合的综合计算化学实验设计与实践

引用本文: 周佳. 高通量计算与机器学习相结合的综合计算化学实验设计与实践[J]. 大学化学, 2025, 40(9): 69-75. doi: 10.12461/PKU.DXHX202411067 shu

Citation: Jia Zhou. Design and Practice of a Comprehensive Computational Chemistry Experiment Based on High-Throughput Computation and Machine Learning[J]. University Chemistry, 2025, 40(9): 69-75. doi: 10.12461/PKU.DXHX202411067 shu

高通量计算与机器学习相结合的综合计算化学实验设计与实践

周佳 ^,

哈尔滨工业大学(深圳)理学院, 城市水资源与水环境国家重点实验室, 广东深圳 518055

通讯作者: 周佳,E-mail:jiazhou@hit.edu.cn

基金项目:
哈尔滨工业大学深圳校区质量工程项目(高等教育教学改革项目)(HITSZERP22009)；哈尔滨工业大学深圳校区思政课程和课程思政专项课题(HITSZIP22017)

摘要: 随着计算化学和人工智能技术的迅猛进步，它们在化学教育领域的应用愈发关键。本实验项目专门为化学高年级本科生及研究生搭建了一个综合性的实验平台，将计算化学与机器学习方法加以融合，对有机化合物的键解离能展开深入探究。课程内容包含量子化学计算方法的基础原理、实操技巧，还有机器学习模型的构建、训练以及验证等多个方面。学生将借由实际操作，学会运用先进的计算工具和算法来预测与分析化学键能，进而增进对化学反应机理的深度认知。课程的目标在于让学生不但能够熟练掌控数据处理和分析的技能，并且能够独立凭借这些技能从事化学问题的研究，为日后的科研工作或者跨学科领域的探索筑牢根基。

关键词:

English

Design and Practice of a Comprehensive Computational Chemistry Experiment Based on High-Throughput Computation and Machine Learning

Jia Zhou ^,

State Key Laboratory of Urban Water Resource and Environment, School of Science, Harbin Institute of Technology (Shenzhen), Shenzhen 518055, Guangdong Province, China

Corresponding author: Jia Zhou, jiazhou@hit.edu.cn

Received Date: 19 November 2024
Accepted Date: 02 January 2025
Available Online: 26 March 2025

Abstract: With the rapid advancements in computational chemistry and artificial intelligence technologies, their integration into chemical education has become increasingly vital. This experimental course is specifically tailored for senior undergraduate and graduate chemistry students, providing a comprehensive platform that merges computational chemistry with machine learning methodologies to explore the bond dissociation energies of organic compounds in depth. The curriculum covers fundamental principles and operational techniques of quantum chemical calculation methods, as well as the construction, training, and validation of machine learning models. Through hands-on experience, students will learn to utilize advanced computational tools and algorithms to predict and analyze chemical bond energies, thereby deepening their understanding of chemical reaction mechanisms. The objective of the course is to equip students with proficient data processing and analysis skills, empowering them to independently apply these skills to research chemical problems, thus establishing a strong foundation for future scientific endeavors or interdisciplinary explorations.

Key words:

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  张思源, 张志成, 李荣金. 大学化学, 2024, 40 (1), 206.
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通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142

高通量计算与机器学习相结合的综合计算化学实验设计与实践

通讯作者: 周佳,E-mail:jiazhou@hit.edu.cn

English

Design and Practice of a Comprehensive Computational Chemistry Experiment Based on High-Throughput Computation and Machine Learning

Corresponding author: Jia Zhou, jiazhou@hit.edu.cn

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通讯作者: 陈斌, bchen63@163.com

中国化学会秘书处

高通量计算与机器学习相结合的综合计算化学实验设计与实践

通讯作者: 周佳,E-mail:jiazhou@hit.edu.cn

English

Design and Practice of a Comprehensive Computational Chemistry Experiment Based on High-Throughput Computation and Machine Learning

Corresponding author: Jia Zhou, jiazhou@hit.edu.cn

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

CCS Chemistry：颜徐州、鲍哲南： 你的皮肤可能是一片SPMs

CCS Chemistry：工作高效不疲劳，只须让催化剂动起来

CCS Chemistry：静电组装导向聚合- 聚电解质纳米凝胶量化制备新策略

CCS Chemistry：金黄色葡萄球菌醛基脱氢酶是如何识别特异性底物的？

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通讯作者: 陈斌, bchen63@163.com

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