Efficient Bilevel Optimization with KFAC-Based Hypergradients

Bilevel optimization provides a framework for machine learning tasks such as hyperparameter optimization, data reweighting, and meta-learning. Existing Newton-based bilevel methods typically rely on the classical hypergradient formula, which is generally unavailable when lower-level solutions are nonunique and the lower-level Hessian is singular. We develop two Newton-based methods beyond lower-level strong convexity by exploiting curvature shared by the lower-level and multiplier updates. Newton-based GALET handles potentially singular lower-level curvature under a positive spectral-gap condition, exploiting its range structure to avoid the squared-Hessian multiplier system used in GALET. Newton-based BAMM uses a strongly convex aggregation model when the lower-level objective is convex and the upper-level objective is strongly convex in the lower-level variable. We establish convergence guarantees and improved complexity bounds relative to GALET and sl-BAMM under the corresponding assumptions. We further introduce GNBO, a generalized Newton-based framework that captures the shared-curvature structure of the proposed methods and several existing Newton and quasi-Newton bilevel methods. Experiments on synthetic problems, data hyper-cleaning, and GPT-2 data reweighting evaluate the proposed methods across different bilevel learning tasks.

Bilevel optimization underpins many machine learning applications, including hyperparameter optimization, meta-learning, neural architecture search, and reinforcement learning. While hypergradient-based methods have advanced significantly, a gap persists between theoretical guarantees and practical single-loop implementations required for efficiency. We bridge this gap by establishing sharper convergence results for single-loop approximate implicit differentiation (AID) and iterative differentiation (ITD) methods, leveraging our proposed analytical framework, decoupled norm analysis (DNA). For AID, we improve the convergence rate from $\mathcal{O}(κ^6/K)$ to $\mathcal{O}(κ^5/K)$, where $κ$ is the condition number of the inner-level problem. For ITD, we prove that the asymptotic error is $\mathcal{O}(κ^2)$, exactly matching the known lower bound and improving upon the previous $\mathcal{O}(κ^3)$ guarantee. Numerical experiments on synthetic and real tasks corroborate our theoretical findings.

Although bilevel optimization (BLO) has emerged as a powerful framework for addressing many complex and nested machine learning problems in recent years, most existing studies are confined to the lower-level strongly convex (LLSC) or lower-level generally convex (LLGC) settings (i.e., the lower-level objective function is assumed to be, at least, convex). While the LLSC/LLGC assumptions render more tractable algorithmic design and theoretical analysis, they are too rigid to encompass many machine learning problems in practice. The limitations of LLSC/LLGC assumptions in BLO motivate us to investigate solving the BLO problem in the general lower-level nonconvex (LLNC) settings, which remains in its infancy. In the literature on LLNC-BLO, most of the existing works either require additional structures in the lower-level objective function for tractable theoretical analysis, or adopt the first-order stationarity reformulation as a lower-level surrogate problem, which is inherited from the LLSC/LLGC settings but could lose their effectiveness in the LLNC setting. To bridge this gap, we propose to reformulate the nonconvex lower-level problem using a second-order stationarity-based surrogate, the solution of which guarantees a local optimal solution at the lower level. Based on this reformulation, we propose the PROBE (Perturbed gradient algorithm for bilevel problem) and show that it overcomes the limitations of prior works by probing and escaping lower-level saddle points. We prove that PROBE achieves a finite-time convergence rate of $O(T^{-2/5})$, where T denotes iterations. To our knowledge, this work is the first to establish the finite-time convergence for achieving lower-level second-order stationary solutions in general LLNC-BLO. Our experiments on both a large language model-based data curation task and a meta-learning task also show that PROBE outperforms SOTA methods.