Featured Publications
Explaining and Predicting Two-Photon Absorption with Machine Learning
Yuming Su, Yiheng Dai, Yifan Zeng, Caiyun Wei, Yangtao Chen, Fuchun Ge, Peikun Zheng, Da Zhou*, Pavlo O. Dral*, Cheng Wang*. Interpretable Machine Learning of Two-Photon Absorption. Adv. Sci. 2023, 2204902. DOI: 10.1002/advs.202204902.
Book “Quantum Chemistry in the Age of Machine Learning”
Quantum Chemistry in the Age of Machine Learning, Pavlo O. Dral, Ed. Elsevier: 2022. Paperback ISBN: 9780323900492. Companion website to the book with complementary materials, data, codes, etc.
AIQM1: Artificial Intelligence–Quantum Mechanical Method 1
Peikun Zheng, Roman Zubatyuk, Wei Wu, Olexandr Isayev, Pavlo O. Dral, Artificial Intelligence-Enhanced Quantum Chemical Method with Broad Applicability, Nat. Commun., 2021, 12, 7022. DOI: 10.1038/s41467-021-27340-2.