Synthesizing Raman Spectra of Minerals with Physically-Informed Generative Adversarial Networks: A Case Study on Albite

The scarcity of high-quality data poses a significant challenge for machine learning applications in geosciences. This work presents a novel and reproducible method for generating realistic Raman spectra of minerals to augment limited datasets. We utilize a Generative Adversarial Network (GAN), specifically a Wasserstein GAN with a Gradient Penalty (WGAN-GP), to overcome common training instabilities like mode collapse. The core innovation of our approach lies in a physically-informed generator architecture that creates spectra as a linear combination of q-Gaussian functions, whose parameters are learned by the model. This method, applied to a small dataset of Albite spectra from the RRUFF database, successfully learned the fundamental "grammar" of the mineral's spectrum, producing diverse and physically plausible outputs. We also demonstrate that a key to successful GAN training is finding a stable adversarial equilibrium, highlighting that more training is not always better. This work not only provides a powerful tool for data augmentation but also illustrates how a collaboration between scientific domain knowledge and advanced AI models can create credible and useful data for computational analysis.

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Publication Details

Journal
Zenodo (CERN European Organization for Nuclear Research)
Published
2025-09-27
DOI
https://doi.org/10.5281/zenodo.17213916
Primary Topic
Archaeology and Natural History
Type
article
Field-Weighted Citation Impact
0.00
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article

Synthesizing Raman Spectra of Minerals with Physically-Informed Generative Adversarial Networks: A Case Study on Albite

Zenodo (CERN European Organization for Nuclear Research)
Archaeology and Natural History
article

Synthesizing Raman Spectra of Minerals with Physically-Informed Generative Adversarial Networks: A Case Study on Albite

article en

Abstract

The scarcity of high-quality data poses a significant challenge for machine learning applications in geosciences. This work presents a novel and reproducible method for generating realistic Raman spectra of minerals to augment limited datasets. We utilize a Generative Adversarial Network (GAN), specifically a Wasserstein GAN with a Gradient Penalty (WGAN-GP), to overcome common training instabilities like mode collapse. The core innovation of our approach lies in a physically-informed generator architecture that creates spectra as a linear combination of q-Gaussian functions, whose parameters are learned by the model. This method, applied to a small dataset of Albite spectra from the RRUFF database, successfully learned the fundamental "grammar" of the mineral's spectrum, producing diverse and physically plausible outputs. We also demonstrate that a key to successful GAN training is finding a stable adversarial equilibrium, highlighting that more training is not always better. This work not only provides a powerful tool for data augmentation but also illustrates how a collaboration between scientific domain knowledge and advanced AI models can create credible and useful data for computational analysis.

Zenodo (CERN European Organization for Nuclear Research)
Politecnico di Torino (IT), Turin Polytechnic University (UZ), Gemini Computers (United States) (US)
Industry, innovation and infrastructure
Openalex Percentile: Top 38%
Archaeology and Natural History
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