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