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Quantifying uncertainty in protein representations across models and tasks.

R Prabakaran1, Yana Bromberg2,3

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Summary
This summary is machine-generated.

This study introduces a method to evaluate protein language models, ensuring biomolecular embeddings accurately represent biological data. Reliable embeddings are crucial for accurate predictions in various biological applications.

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Area of Science:

  • Computational Biology
  • Bioinformatics
  • Machine Learning in Biology

Background:

  • Biomolecular embeddings are vital for representing protein sequence and structure.
  • Current methods lack robust evaluation of embedding accuracy for biological relevance.
  • Unreliable embeddings can lead to flawed downstream predictions.

Purpose of the Study:

  • To develop and validate a novel framework for assessing the biological encoding capacity of protein language models.
  • To quantify the reliability of biomolecular embeddings before their application in scientific tasks.
  • To establish a standard for evaluating the quality of protein sequence representations.

Main Methods:

  • Proposed a model-agnostic scoring framework to evaluate protein language model embeddings.
  • Quantified representation uncertainty by measuring the proximity of protein embeddings to synthetic sequences in latent space.
  • Analyzed the relationship between embedding quality and biological interpretability.

Main Results:

  • Identified that low-quality embeddings often fail to capture biologically meaningful information.
  • Demonstrated that unreliable embeddings exhibit properties similar to random sequences.
  • Showcased the effectiveness of the proposed scoring framework in identifying and filtering suboptimal embeddings.

Conclusions:

  • The developed scoring framework is the first to quantify protein sequence embedding reliability.
  • Embedding evaluation is essential for ensuring the accuracy of downstream applications like similarity searches and property prediction.
  • This approach can enhance the trustworthiness of machine learning models in scientific research.