Molecular electrostatic potentials from machine learning models for dipole and quadrupole predictions

The molecular electrostatic potential (MEP) is a key quantity for describing and predicting intermolecular and ion–molecule interactions. Here, we assess the ability of machine-learning (ML) models to infer the MEP, based on the equivariant graph-convolutional neural network architecture PiNet2 and...

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Ngā kaituhi matua:	Kadri Muuga, Lisanne Knijff, Chao Zhang
Hōputu:	Artigo
Reo:	Inglês
I whakaputaina:	IOP Publishing 2026-01-01
Rangatū:	AI for Science
Ngā marau:	dipole moment quadrupole moment electrostatic potential machine learning AI
Urunga tuihono:	https://doi.org/10.1088/3050-287X/ae531a
Ngā Tūtohu:	Tāpirihia he Tūtohu Kāore He Tūtohu, Me noho koe te mea tuatahi ki te tūtohu i tēnei pūkete!

Molecular electrostatic potentials from machine learning models for dipole and quadrupole predictions

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