AI-enhanced computational chemistry
We are very happy to announce that MLatom joins Xiamen Atomistic Computing Suite (XACS) which allows us to provide much better service to the theoretical and computational chemistry community. We marked the inception of XACS by holding a local workshop …
Peikun Zheng, Wudi Yang, Wei Wu, Olexandr Isayev, Pavlo O. Dral, Toward Chemical Accuracy in Predicting Enthalpies of Formation with General-Purpose Data-Driven Methods, J. Phys. Chem. Lett. 2022, 13, 3479–3491. DOI：10.1021/acs.jpclett.2c00734. Blog post › | Tutorial ›
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. Blog post › | Tutorial ›
Pavlo O. Dral, Fuchun Ge, Bao-Xin Xue, Yi-Fan Hou, Max Pinheiro Jr, Jianxing Huang, Mario Barbatti, MLatom 2: An Integrative Platform for Atomistic Machine Learning. Top. Curr. Chem. 2021, 379, 27. DOI: 10.1007/s41061-021-00339-5. Read more ›
Pavlo O. Dral, Quantum Chemistry Assisted by Machine Learning. In Advances in Quantum Chemistry: Chemical Physics and Quantum Chemistry, Volume 81, 1st ed.; Kenneth Ruud, Erkki J. Brändas, Eds. Academic Press: 2020; Vol. 81. Read more ›
P. O. Dral, MLatom: A Program Package for Quantum Chemical Research Assisted by Machine Learning. J. Comput. Chem. 2019, 40, 2339–2347. DOI: 10.1002/jcc.26004. Read more ›
P. O. Dral, M. Barbatti, W. Thiel, Nonadiabatic Excited-State Dynamics with Machine Learning. J. Phys. Chem. Lett. 2018, 9, 5660–5663. Read more ›
P. O. Dral, A. Owens, S. N. Yurchenko, W. Thiel, Structure-Based Sampling and Self-Correcting Machine Learning for Accurate Calculations of Potential Energy Surfaces and Vibrational Levels. J. Chem. Phys. 2017, 146, 244108. Read more ›
