Featured Publications

Toward Chemical Accuracy in Predicting Enthalpies of Formation with General-Purpose Data-Driven Methods
Toward Chemical Accuracy in Predicting Enthalpies of Formation with General-Purpose Data-Driven Methods

Peikun Zheng, Wudi Yang, Wei Wu, Olexandr Isayev, Pavlo O. Dral, Toward Chemical Accuracy in Predicting Enthalpies of Formation with General-Purpose Data-Driven MethodsJ. Phys. Chem. Lett. 202213, 3479–3491. DOI:10.1021/acs.jpclett.2c00734.

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AIQM1: Artificial Intelligence–Quantum Mechanical Method 1
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 ApplicabilityNat. Commun.202112, 7022. DOI: 10.1038/s41467-021-27340-2.

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Benchmarking machine learning potentials
Benchmarking machine learning potentials

Max Pinheiro Jr, Fuchun Ge, Nicolas Ferré, Pavlo O. Dral, Mario Barbatti. Choosing the right molecular machine learning potential. Chem. Sci.202112, 14396–14413. DOI: 10.1039/D1SC03564A.

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