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AI-enhanced computational chemistry

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Dral's Group

AI-enhanced computational chemistry

College of Chemistry and Chemical Engineering, Xiamen University

News & Posts

  • Postdoc in Machine Learning-Based Simulations of Condensed Matter
    by Pavlo Dral
    October 25, 2023
  • Documentation for MLatom Python API is out!
    by Pavlo Dral
    October 11, 2023
  • SMLQC 2023: The 2nd International Symposium on Machine Learning in Quantum Chemistry
    by Pavlo Dral
    October 9, 2023
  • MLatom 3: 10-year anniversary edition is released!
    by Pavlo Dral
    September 22, 2023
  • Energy-conserving molecular dynamics is not energy conserving!
    by Pavlo Dral
    August 25, 2023

Artificial Intelligence / Machine Learning

MLatomDeveloping efficient machine learning-based methods for atomistic simulations using our package MLatom.
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Featured News

EALAIQM1 paper is among top 25 most downloaded Nature Communications articles in chemistry and materials sciences published in 2021
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