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Decoupled PFNs: Identifiable Epistemic-Aleatoric Decomposition via Structured Synthetic Priors

arXiv 2605.06413 ↗First posted 7 May 2026stat.ML cs.LGcited by 0

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Abstract (arXiv)

Prior-Fitted Networks (PFNs) amortize Bayesian prediction by meta-learning over a synthetic task prior, but their standard output is a posterior predictive distribution over noisy observations. For sequential decision-making, such as active learning and Bayesian optimization, acquisition should prioritize epistemic uncertainty about the latent signal rather than irreducible aleatoric observation noise. We show that this epistemic--aleatoric split is not identifiable in general from the posterior predictive distribution alone, even when that distribution is known exactly. We then exploit a distinctive advantage of PFNs: because the synthetic data-generating process is under our control, each task can contain an explicit latent signal and noise function, and the generator can provide query-level labels for both the noiseless target and the observation-noise variance. We use these labels to train a decoupled PFN with separate latent-signal and aleatoric heads. The observation-level predictive is induced by convolving the latent signal distribution with the learned noise model. Empirically, epistemic-only acquisition mitigates the failure mode of total-variance exploration in noisy and heteroscedastic settings. In matched comparisons, decoupled models usually improve over tuned observation-level baselines, with the clearest gains in HPO; in broader sweeps, a decoupled model obtains the best average rank in both HPO and synthetic BO.

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References · 12

  1. 2015Dropout as a Bayesian Approximation: Representing Model Uncertainty in Deep Learningcited by 4,416
  2. 2016Simple and Scalable Predictive Uncertainty Estimation using Deep Ensemblescited by 3,888
  3. 2019Optuna: A Next-generation Hyperparameter Optimization Frameworkcited by 2,455
  4. 2017What Uncertainties Do We Need in Bayesian Deep Learning for Computer Vision?cited by 2,335
  5. 2022TabPFN: A Transformer That Solves Small Tabular Classification Problems in a Secondcited by 643
  6. 2021Transformers Can Do Bayesian Inferencecited by 338
  7. 2025TabICL: A Tabular Foundation Model for In-Context Learning on Large Datacited by 267
  8. 2020HEBO Pushing The Limits of Sample-Efficient Hyperparameter Optimisationcited by 81
  9. 2023PFNs4BO: In-Context Learning for Bayesian Optimizationcited by 70
  10. 2023Statistical Foundations of Prior-Data Fitted Networkscited by 59
  11. 2016Practical heteroskedastic Gaussian process modeling for large simulation experimentscited by 38
  12. 2024In-Context Freeze-Thaw Bayesian Optimization for Hyperparameter Optimizationcited by 26

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