Mol2Raman: a graph neural network model for predicting Raman spectra ...
May 19, 2025 · Raman spectroscopy is a powerful technique for probing molecular vibrations, yet the computational prediction of Raman spectra remains challenging due to the high cost of quantum …
Comparing machine learning methods on Raman spectra from …
Jun 5, 2025 · The results indicate that using a CNN to predict concentrations from Raman spectra is a better choice compared to PLS. In particular, it is very interesting that the CNN improves its …
Figure 4. Raman spectra of an Ag79-MBN complex (A) and C60 (B) from AIMD, using the SOO approximation. The experimental (black line) and AIMD Raman (green line) spectra shown in …
A Raman spectrum is a plot of the intensity of the scattered photon as a function of frequency shift. The measured Raman spectrum can be used as a fingerprint to uniquely identify the chemical …
Raman strain–shift measurements and prediction from first
Feb 4, 2023 · This work presents how first-principles simulations validated through experimental measurements lead to a new accurate prediction of the expected Raman shift as a function of …
In this work, we design and demonstrate a robust, automatic computational workflow for Raman spectra that employs first-principle calculations based on density functional perturbation theory. a …
A deep learning model designed for Raman spectroscopy with a …
Nov 5, 2022 · The exchange of energy results in the frequency shift of radiation (Raman shift), which depends upon the chemical structure of the molecules responsible for scattering. The spectrum of …
The simulated Raman spectra for randomly distributed vacancies with different concentrations are shown in Fig. 3a–c and the peak position shifts of the E0 and A01 modes are illustrated in Fig ...
Efficient simulation of resonance Raman spectra with tight-binding ...
Aug 22, 2022 · The calculated resonance Raman spectra of THT with DFTB and different DFT functionals compared to the experiment. 65 The excited-state gradients of the resonant electronic …
Large Scale Raman Spectrum Calculations in Defective
Mar 28, 2025 · We applied the method to predict the Raman response of isotopic graphene and got excellent agreement on the evolution of the G peak frequency and width with respect to the …
Advances in deep learning-based applications for Raman spectroscopy ...
Feb 1, 2025 · It also highlights up-to-date and emerging uses of deep learning methods in Raman spectroscopy, including approaches for spectral preprocessing, classification, and regression. …
Computational coherent Raman scattering imaging: breaking …
Mar 20, 2023 · In this review, we first introduce coherent Raman scattering and recent instrumentation developments, then discuss current computational CRS imaging methods, …