ArticleJournal of chemical theory and computation2023
Spectroscopy from Machine Learning by Accurately Representing the Atomic Polar Tensor.
Article in Journal of chemical theory and computation, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 13 papers.
What it found
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Who cites it
13 citing papers in PubMed.
- Simultaneous learning of static and dynamic charges.Physical chemistry chemical physics : PCCP · 2026Article
- Transition from Vehicular to Structural Ionic Transport in Electrified Alkali Aqueous Solutions.The journal of physical chemistry. B · 2026Article
- Multiscale Machine Learning Prediction of Infrared Spectra of Solvated Molecules.Journal of chemical theory and computation · 2026Article
- Quantum vibrational spectroscopy with classical trajectories.Chemical science · 2026Review
- Long-range electrostatics for machine learning interatomic potentials is easier than we thought.The Journal of chemical physics · 2026Article
- Unified differentiable learning of electric response.Nature communications · 2025Article
- Machine learning the electric field response of condensed phase systems using perturbed neural network potentials.Nature communications · 2024Article
- Explainable chemical artificial intelligence from accurate machine learning of real-space chemical descriptors.Nature communications · 2024Article
- First-principles spectroscopy of aqueous interfaces using machine-learned electronic and quantum nuclear effects.Faraday discussions · 2024Article
- The heterogeneity of aqueous solutions: the current situation in the context of experiment and theory.Frontiers in chemistry · 2024Review
- Integrating Explainability into Graph Neural Network Models for the Prediction of X-ray Absorption Spectra.Journal of the American Chemical Society · 2023Article
- Universal machine learning for the response of atomistic systems to external fields.Nature communications · 2023Article
- Fully First-Principles Surface Spectroscopy with Machine Learning.The journal of physical chemistry letters · 2023Article
Corrections and comments
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Authors and funding
1 author.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Vibrational spectroscopy is a key technique to elucidate microscopic structure and dynamics. Without the aid of theoretical approaches, it is, however, often difficult to understand such spectra at a microscopic level. Ab initio molecular dynamics has repeatedly proved to be suitable for this purpose; however, the computational cost can be daunting. Here, the E(3)-equivariant neural network e3nn is used to fit the atomic polar tensor of liquid water
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.