Aug 18, 2022 · This work introduces the Gaussian multipole (GMP) featurization scheme that utilizes physically relevant multipole expansions of the electron ...
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Feb 4, 2021 · This work introduces the Gaussian multipole (GMP) featurization scheme that utilizes physically-relevant multipole expansions of the electron ...
A Universal Framework for Featurization of Atomistic Systems. Journal Article · Thu Aug 18 00:00:00 EDT 2022 · Journal of Physical Chemistry ...
Oct 5, 2021 · This work introduces the. Gaussian multipole (GMP) featurization scheme that utilizes physically-relevant multipole expansions of the electron ...
Feb 8, 2021 · This work introduces the Gaussian multi-pole (GMP) featurization scheme that utilizes physically-relevant multi-pole expansions of the electron ...
Aug 26, 2021 · In this work, we propose Gaussian Multipole (GMP) features, a fingerprinting scheme that is not only as fast to compute as the Behler-Parrinello ...
This paper introduces the Chemical Environment Modeling Theory (CEMT), a novel, generalized framework designed to overcome the limitations inherent in ...
This work introduces the Gaussian multi-pole (GMP) featurization scheme that utilizes physically-relevant multi-pole expansions of the electron density around ...
This work introduces the Gaussian multipole (GMP) featurization scheme that utilizes physically relevant multipole expansions of the electron density around ...
Nov 6, 2023 · We present PAMNet, a universal framework for accurately and efficiently learning the representations of three-dimensional (3D) molecules of varying sizes and ...