Department of Computer Science, Aalto University, Department of Computer Science, University of Manchester
Abstract:Addressing the domain adaptation problem becomes more challenging when distribution shifts across domains stem from latent confounders that affect both covariates and outcomes. Existing proxy-based approaches that address latent shift rely on a strong completeness assumption to uniquely determine (point-identify) a robust predictor. Completeness requires that proxies have sufficient information about variations in latent confounders. For imperfect proxies the mapping from confounders to the space of proxy distributions is non-injective, and multiple latent confounder values can generate the same proxy distribution. This breaks the completeness assumption and observed data are consistent with multiple potential predictors (set-identified). To address this, we introduce latent equivalent classes (LECs). LECs are defined as groups of latent confounders that induce the same conditional proxy distribution. We show that point-identification for the robust predictor remains achievable as long as multiple domains differ sufficiently in how they mix proxy-induced LECs to form the robust predictor. This domain diversity condition is formalized as a cross-domain rank condition on the mixture weights, which is substantially weaker assumption than completeness. We introduce the Proximal Quasi-Bayesian Active learning (PQAL) framework, which actively queries a minimal set of diverse domains that satisfy this rank condition. PQAL can efficiently recover the point-identified predictor, demonstrates robustness to varying degrees of shift and outperforms previous methods on synthetic data and semi-synthetic dSprites dataset.
Abstract:This paper develops a theory of graph classification under domain shift through a random-graph generative lens, where we consider intra-class graphs sharing the same random graph model (RGM) and the domain shift induced by changes in RGM components. While classic domain adaptation (DA) theories have well-underpinned existing techniques to handle graph distribution shift, the information of graph samples, which are itself structured objects, is less explored. The non-Euclidean nature of graphs and specialized architectures for graph learning further complicate a fine-grained analysis of graph distribution shifts. In this paper, we propose a theory that assumes RGM as the data generative process, exploiting its connection to hypothesis complexity in function space perspective for such fine-grained analysis. Building on a vector-valued reproducing kernel Hilbert space (vRKHS) formulation, we derive a generalization bound whose shift penalty admits a factorization into (i) a domain discrepancy term, (ii) a spectral-geometry term summarized by the accessible truncated spectrum, and (iii) an amplitude term that aggregates convergence and construction-stability effects. We empirically verify the insights on these terms in both real data and simulations.
Abstract:Meta-learning methods perform well on new within-distribution tasks but often fail when adapting to out-of-distribution target tasks, where transfer from source tasks can induce negative transfer. We propose a causally-aware Bayesian meta-learning method, by conditioning task-specific priors on precomputed latent causal task embeddings, enabling transfer based on mechanistic similarity rather than spurious correlations. Our approach explicitly considers realistic deployment settings where access to target-task data is limited, and adaptation relies on noisy (expert-provided) pairwise judgments of causal similarity between source and target tasks. We provide a theoretical analysis showing that conditioning on causal embeddings controls prior mismatch and mitigates negative transfer under task shift. Empirically, we demonstrate reductions in negative transfer and improved out-of-distribution adaptation in both controlled simulations and a large-scale real-world clinical prediction setting for cross-disease transfer, where causal embeddings align with underlying clinical mechanisms.
Abstract:Bayesian posterior predictive densities as non-conformity scores and Bayesian quadrature are used to estimate and minimise the expected prediction set size. Operating within a split conformal framework, BCP provides valid coverage guarantees and demonstrates reliable empirical coverage under model misspecification. Across regression and classification tasks, including distribution-shifted settings such as ImageNet-A, BCP yields prediction sets of comparable size to split conformal prediction, while exhibiting substantially lower run-to-run variability in set size. In sparse regression with nominal coverage of 80 percent, BCP achieves 81 percent empirical coverage under a misspecified prior, whereas Bayesian credible intervals under-cover at 49 percent.
Abstract:Gradient regularization (GR) has been shown to improve the generalizability of trained models. While Natural Gradient Descent has been shown to accelerate optimization in the initial phase of training, little attention has been paid to how the training dynamics of second-order optimizers can benefit from GR. In this work, we propose Gradient-Regularized Natural Gradients (GRNG), a family of scalable second-order optimizers that integrate explicit gradient regularization with natural gradient updates. Our framework provides two complementary algorithms: a frequentist variant that avoids explicit inversion of the Fisher Information Matrix (FIM) via structured approximations, and a Bayesian variant based on a Regularized-Kalman formulation that eliminates the need for FIM inversion entirely. We establish convergence guarantees for GRNG, showing that gradient regularization improves stability and enables convergence to global minima. Empirically, we demonstrate that GRNG consistently enhances both optimization speed and generalization compared to first-order methods (SGD, AdamW) and second-order baselines (K-FAC, Sophia), with strong results on vision and language benchmarks. Our findings highlight gradient regularization as a principled and practical tool to unlock the robustness of natural gradient methods for large-scale deep learning.
Abstract:Natural gradients have long been studied in deep reinforcement learning due to their fast convergence properties and covariant weight updates. However, computing natural gradients requires inversion of the Fisher Information Matrix (FIM) at each iteration, which is computationally prohibitive in nature. In this paper, we present an efficient and scalable natural policy optimization technique that leverages a rank-1 approximation to full inverse-FIM. We theoretically show that under certain conditions, a rank-1 approximation to inverse-FIM converges faster than policy gradients and, under some conditions, enjoys the same sample complexity as stochastic policy gradient methods. We benchmark our method on a diverse set of environments and show that it achieves superior performance to standard actor-critic and trust-region baselines.




Abstract:Diffusion models struggle to produce samples that respect constraints, a common requirement in scientific applications. Recent approaches have introduced regularization terms in the loss or guidance methods during sampling to enforce such constraints, but they bias the generative model away from the true data distribution. This is a problem, especially when the constraint is misspecified, a common issue when formulating constraints on scientific data. In this paper, instead of changing the loss or the sampling loop, we integrate a guidance-inspired adjustment into the denoiser itself, giving it a soft inductive bias towards constraint-compliant samples. We show that these softly constrained denoisers exploit constraint knowledge to improve compliance over standard denoisers, and maintain enough flexibility to deviate from it when there is misspecification with observed data.




Abstract:Real-world robots must operate under evolving dynamics caused by changing operating conditions, external disturbances, and unmodeled effects. These may appear as gradual drifts, transient fluctuations, or abrupt shifts, demanding real-time adaptation that is robust to short-term variation yet responsive to lasting change. We propose a framework for modeling the nonlinear dynamics of robotic systems that can be updated in real time from streaming data. The method decouples representation learning from online adaptation, using latent representations learned offline to support online closed-form Bayesian updates. To handle evolving conditions, we introduce a changepoint-aware mechanism with a latent variable inferred from data likelihoods that indicates continuity or shift. When continuity is likely, evidence accumulates to refine predictions; when a shift is detected, past information is tempered to enable rapid re-learning. This maintains calibrated uncertainty and supports probabilistic reasoning about transient, gradual, or structural change. We prove that the adaptive regret of the framework grows only logarithmically in time and linearly with the number of shifts, competitive with an oracle that knows timings of shift. We validate on cartpole simulations and real quadrotor flights with swinging payloads and mid-flight drops, showing improved predictive accuracy, faster recovery, and more accurate closed-loop tracking than relevant baselines.
Abstract:Balancing competing objectives is omnipresent across disciplines, from drug design to autonomous systems. Multi-objective Bayesian optimization is a promising solution for such expensive, black-box problems: it fits probabilistic surrogates and selects new designs via an acquisition function that balances exploration and exploitation. In practice, it requires tailored choices of surrogate and acquisition that rarely transfer to the next problem, is myopic when multi-step planning is often required, and adds refitting overhead, particularly in parallel or time-sensitive loops. We present TAMO, a fully amortized, universal policy for multi-objective black-box optimization. TAMO uses a transformer architecture that operates across varying input and objective dimensions, enabling pretraining on diverse corpora and transfer to new problems without retraining: at test time, the pretrained model proposes the next design with a single forward pass. We pretrain the policy with reinforcement learning to maximize cumulative hypervolume improvement over full trajectories, conditioning on the entire query history to approximate the Pareto frontier. Across synthetic benchmarks and real tasks, TAMO produces fast proposals, reducing proposal time by 50-1000x versus alternatives while matching or improving Pareto quality under tight evaluation budgets. These results show that transformers can perform multi-objective optimization entirely in-context, eliminating per-task surrogate fitting and acquisition engineering, and open a path to foundation-style, plug-and-play optimizers for scientific discovery workflows.
Abstract:Despite the explosive growth of AI and the technologies built upon it, predicting and inferring the sub-optimal behavior of users or human collaborators remains a critical challenge. In many cases, such behaviors are not a result of irrationality, but rather a rational decision made given inherent cognitive bounds and biased beliefs about the world. In this paper, we formally introduce a class of computational-rational (CR) user models for cognitively-bounded agents acting optimally under biased beliefs. The key novelty lies in explicitly modeling how a bounded memory process leads to a dynamically inconsistent and biased belief state and, consequently, sub-optimal sequential decision-making. We address the challenge of identifying the latent user-specific bound and inferring biased belief states from passive observations on the fly. We argue that for our formalized CR model family with an explicit and parameterized cognitive process, this challenge is tractable. To support our claim, we propose an efficient online inference method based on nested particle filtering that simultaneously tracks the user's latent belief state and estimates the unknown cognitive bound from a stream of observed actions. We validate our approach in a representative navigation task using memory decay as an example of a cognitive bound. With simulations, we show that (1) our CR model generates intuitively plausible behaviors corresponding to different levels of memory capacity, and (2) our inference method accurately and efficiently recovers the ground-truth cognitive bounds from limited observations ($\le 100$ steps). We further demonstrate how this approach provides a principled foundation for developing adaptive AI assistants, enabling adaptive assistance that accounts for the user's memory limitations.