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...

Täydet tiedot

Bibliografiset tiedot

Päätekijät:	Kadri Muuga, Lisanne Knijff, Chao Zhang
Aineistotyyppi:	Artigo
Kieli:	Inglês
Julkaistu:	IOP Publishing 2026-01-01
Sarja:	AI for Science
Aiheet:	dipole moment quadrupole moment electrostatic potential machine learning AI
Linkit:	https://doi.org/10.1088/3050-287X/ae531a
Tagit:	Lisää tagi Ei tageja, Lisää ensimmäinen tagi!