Research Topic

semi-empirical methods

3 publications exploring this topic

2026

2026
cited 2

AIQM3: Targeting Coupled-Cluster Accuracy with Semi-Empirical Speed across Seven Main-Group Elements

Chen Y. , Hou Y. , Zubatyuk R. , Isayev O. , Dral P. O.

Journal of Chemical Theory and Computation , 22 , 2232–2242 (2026)

Ml Potentials
Quantum Chemistry
Ai For Science
DOI

2023

2023
cited 18

Synergy of semiempirical models and machine learning in computational chemistry

Fedik N. , Nebgen B. , Lubbers N. , Barros K. , Kulichenko M. , Li Y. W. , Zubatyuk R. , Messerly R. , Isayev O. , Tretiak S.

The Journal of Chemical Physics , 159 (2023)

Quantum Chemistry
Ml Potentials
Ai For Science
DOI

2021

2021
cited 130

Artificial intelligence-enhanced quantum chemical method with broad applicability

Zheng P. , Zubatyuk R. , Wu W. , Isayev O. , Dral P. O.

Nature Communications , 12 (2021)

Quantum Chemistry
Ai For Science
DOI
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