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Other literature type . 2025
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Research . 2025
License: CC BY
Data sources: Datacite
ZENODO
Research . 2025
License: CC BY
Data sources: Datacite
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The Pseudospectra as Windows into Autoencoders Logic

Authors: Sparavigna, Amelia Carolina; Gemini (Modello Linguistico di Google);

The Pseudospectra as Windows into Autoencoders Logic

Abstract

This study introduces the concept of the pseudospectrum as a powerful and intuitive tool for interpreting the complex logic of autoencoders. Often treated as "black boxes," these unsupervised models are capable of autonomously clustering data, yet their internal decision-making process remains largely hidden. By using a Surface-Enhanced Raman Spectroscopy (SERS) dataset of metabolites as a test case, we demonstrate that the pseudospectrum—defined as the reconstructed linear centroid from the latent space—serves as a tangible window into what the autoencoder has learned. Unlike a simple statistical average, the pseudospectrum is the model's unique, noise-free interpretation of the most relevant spectral features. We show how different autoencoder architectures—such as the sequential Convolutional 1D Autoencoder (Conv-1D AE) and the holistic Transformer Autoencoder (Transformer AE)—produce distinct pseudospectra that reflect their underlying philosophies. The Conv-1D AE generates a smooth, continuous curve that preserves local spectral patterns, while the Transformer AE, with its attention mechanism, creates a sparse, "spiky" representation that filters out irrelevant information and focuses only on key peaks. By anchoring the abstract concept of a latent space centroid to a well-understood physical representation (the spectrum), the pseudospectrum bridges the gap between machine learning and scientific reality. This approach offers a direct and easily comprehensible method for understanding how an AI model interprets chemical data, serving as a valuable alternative to more complex model interpretability tools. The findings validate the pseudospectrum as a crucial tool for unlocking new scientific insights from complex chemical systems.

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Keywords

SERS, Raman spectroscopy, Conv-1D autoencoder, Autoencoders, Transformer Autoencoder

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
0
Average
Average
Average
Green