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Book chapter
Add-Ons To Molecular Modeling Methods: Improvement In Activity Prediction

Svitanko I. V., Novikov F. N., Medvedev M. G.

In bk.: XXII Mendeleev Congress on General and Applied Chemistry, October 7-12, 2024, Federal Territory “Sirius”, Russia. Book of abstracts in 7 volumes. Vol. 5. “Admiral Print” LLC, 2024.

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Tag "artificial intelligence" – News

Scientists Doubt that DeepMind’s AI Is as Good for Fractional-Charge Systems as it Seems

Scientists Doubt that DeepMind’s AI Is as Good for Fractional-Charge Systems as it Seems
In their paper published in Science in 2021, a DeepMind team showed how neural networks can be used to describe electron interactions in chemical systems more accurately than existing methods. A team of researchers from Skoltech, the Zelinsky Institute of Organic Chemistry, HSE University, Yandex, and Kyungpook National University show in their comment in Science that DeepMind AI’s ability to generalise the behaviour of such systems does not follow from the published results and requires revisiting, the Skoltech website says.