Acknowledgement

This book would not have been possible without the generous support of the National Science Foundation (NSF) grant (#2321054), which enabled us to explore the intersection of chemistry and data science in depth. We are deeply grateful for their commitment to advancing scientific education and research, including the support of our C2D project.

We also wish to extend our heartfelt thanks to the many students who contributed their time, ideas, and hard work throughout the development of this book. Their valuable input, from testing concepts to providing feedback on practical applications, has greatly enriched the content and made this book more accessible and effective for chemists looking to embrace data-driven approaches.

We would like to acknowledge Alex Liu, an undergraduate student at the University of Notre Dame, and Haomin Zhuang, a PhD student at the University of Notre Dame, for their contributions to writing and developing key sections of this book. Their work brought clarity and structure, helping to bridge concepts from computer science and chemistry. We are also grateful to Professor Xiangliang Zhang for her guidance and thoughtful feedback throughout the project.

Additional thanks to Graham Doman and Laura Andreola for offering valuable input from a chemist’s perspective, ensuring the content remains relevant and grounded in practical application.

We are also grateful to the following students for their assistance in collecting training materials, which played a crucial role in the foundation of this book:

• Aidan Finn, C2D REU student, undergraduate student from University of Notre Dame

• Zichu Wang, C2D REU student, undergraduate researcher from Carnegie Mellon University

• Karenna Kung, C-CAS SURF program student, undergraduate researcher from Smith College

• Jordan Letu, C-CAS SURF program student, undergraduate researcher from California State University, Fullerton

• Vivian Quach, C-CAS SURF program student, undergraduate researcher from California State University, Fullerton

• AJ Jones, MINE Lab student, undergraduate student from University of Notre Dame

• Dan Yoo, MINE Lab student, undergraduate student from University of Notre Dame

• Quang Dao, undergraduate student from Rose-Hulman Institute of Technology

Lastly, we welcome any feedback, collaboration, or suggestions from readers and colleagues. Your insights and perspectives are invaluable as we continue to improve and expand the resources available for data-driven chemistry.

Thank you to all who have supported this endeavor.