- About Workshop-
Chemical bonding defines molecular structure, stability, and reactivity - the very foundation of chemistry. Meanwhile, artificial intelligence is revolutionizing how molecules are modeled, understood, and discovered. This workshop brings these two powerful fields together to explore the future of computational chemistry including:
- Valence Bond (VB) theory
- Energy Decomposition Analysis (EDA)
- AI-enhanced computational chemistry
Researchers, students, and anyone interested in computational chemistry are welcome to participate. This workshop is free for everyone.
- Brief of Courses-
1. Chemical Bonding Theory
The course is organized around representative case studies and hands-on examples.Participants will learn the fundamental concepts of chemical bonding theory, including VB theory and intermolecular interaction theory. The course also introduces the XMVB cloud computing platform, practical workflows for chemical bonding analysis, and strategies for extracting chemically meaningful insights from computational results.
2. AI in Computational Chemistry
Participants will learn the fundamentals of modern AI models, including applying and building AI agents and ML models for chemical simulations. The course will be accompanied with the online materials and use a dedicated online platform for all practical exercises, without participants needing to install any software.
- Venue -
The workshop will be held online with Zoom. The Zoom link will be released later.
- Scientific Program-
| Time | Aug. 27 | Aug. 28 | Aug. 29 |
|---|---|---|---|
| 19:00-20:00 | Introduction of Valence Bond Theory | Introduction of Energy Decomposition Analysis | Introduction of AI in Chemistry |
| 20:00-21:00 | Quick Start for VB Calculations | Quick Start for EDA Calculations | Quick Start for MLatom Calculations |
| 21:00-22:00 | Advance Practice I | Advance Practice II | Advance Practice III |
- Registration -
For those who are interested in the workshop, please fill the registration form by scaning the Q-code blow or clicking the link.
- Hosts -
This workshop is hosted by College of Chemistry and Chemical Engineering, Xiamen University and Fujian Key Laboratory of Theoretical and Computational Chemistry.
