Chemical intuition on bond-dissociation energies as an emergent ability of universal machine-learning interatomic potentials

Shinnosuke Hattori; Kohei Shimamura; Ken-ichi Nomura; Aiichiro Nakano; Rajiv K. Kalia; Priya Vashishta

doi:10.1038/s41467-026-74919-8

Chemical intuition on bond-dissociation energies as an emergent ability of universal machine-learning interatomic potentials

S Shinnosuke Hattori K Kohei Shimamura K Ken-ichi Nomura (Collaboratory for Advanced Computing and Simulations, Department of Chemical Engineering and Materials Science, Department of Computer Science, and Department of Physics & Astronomy, University of Southern California , Los Angeles, California 90089-0242,) A Aiichiro Nakano (Collaboratory for Advanced Computing and Simulations, Department of Chemical Engineering and Materials Science, Department of Computer Science, and Department of Physics & Astronomy, University of Southern California , Los Angeles, California 90089-0242,) R Rajiv K. Kalia (Collaboratory for Advanced Computing and Simulations, Department of Chemical Engineering and Materials Science, Department of Computer Science, and Department of Physics & Astronomy, University of Southern California , Los Angeles, California 90089-0242,) P Priya Vashishta (Collaboratory for Advanced Computing and Simulations, Department of Chemical Engineering and Materials Science, Department of Computer Science, and Department of Physics & Astronomy, University of Southern California , Los Angeles, California 90089-0242,)

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Article Details

Journal Nature Communications

Volume / Issue Vol. 1, Issue 1

Published July 02, 2026

DOI 10.1038/s41467-026-74919-8

ISSN 2041-1723

Publisher Nature Portfolio

Journal Info

Nature Communications

Nature Portfolio

ISSN: 2041-1723 Open Access Life Sciences

Authors (6)

S

Shinnosuke Hattori

K

Kohei Shimamura

K

Ken-ichi Nomura

Collaboratory for Advanced Computing and Simulations, Department of Chemical Engineering and Materials Science, Department of Computer Science, and Department of Physics & Astronomy, University of Southern California , Los Angeles, California 90089-0242,

A

Aiichiro Nakano

Collaboratory for Advanced Computing and Simulations, Department of Chemical Engineering and Materials Science, Department of Computer Science, and Department of Physics & Astronomy, University of Southern California , Los Angeles, California 90089-0242,

R

Rajiv K. Kalia

Collaboratory for Advanced Computing and Simulations, Department of Chemical Engineering and Materials Science, Department of Computer Science, and Department of Physics & Astronomy, University of Southern California , Los Angeles, California 90089-0242,

P

Priya Vashishta

Collaboratory for Advanced Computing and Simulations, Department of Chemical Engineering and Materials Science, Department of Computer Science, and Department of Physics & Astronomy, University of Southern California , Los Angeles, California 90089-0242,

Chemical intuition on bond-dissociation energies as an emergent ability of universal machine-learning interatomic potentials

Article Details

Journal Info

Authors (6)

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