Concepedia

AI-powered exploration of molecular vibrations, phonons, and spectroscopy

Ryotaro Okabe, Abhijatmedhi Chotrattanapituk, Mouyang Cheng, Mingda Li, Yongqiang Cheng

Digital Discovery · 2025 · 18 citations · 184 references

DOIFull text

Open access

Concepts

Abstract

High-quality training data, efficient structure representation, and flexible feature encoding are the three key components for successful AI-powered data-driven vibrations and spectra.

References

184

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First principles methods using CASTEP

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