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MLatom

A Package for Atomistic Simulations with Machine Learning

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Home › Archive for Uncategorized

Category: Uncategorized

AIQM1: Artificial Intelligence–Quantum Mechanical Method 1

By Pavlo Dral Posted on December 2, 2021 Posted in Uncategorized No Comments
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. Blog post › |  Tutorial ›

Chapter on Machine Learning in Quantum Chemistry in a Tutorial Way

By Pavlo Dral Posted on September 22, 2020 Posted in Uncategorized No Comments
Chapter on Machine Learning in Quantum Chemistry in a Tutorial Way

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 ›

News & Posts

  • Materials design with MLatom for ammonia separation and storage
  • MLatom joins Xiamen Atomistic Computing Suite
  • Toward Chemical Accuracy in Predicting Enthalpies of Formation with General-Purpose Data-Driven Methods
  • Speeding up quantum dissipative dynamics of open systems with kernel methods
  • AIQM1: Artificial Intelligence–Quantum Mechanical Method 1

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