Hypergradient Optimization

Generating dynamically feasible motions for legged and manipulating robots requires solving a large, nonlinear, non-convex optimal control problem (OCP) in which contact wrenches must satisfy friction-cone constraints throughout the motion, not only at isolated instants. Existing solvers are sensitive to the initial guess and scale poorly with the number of joints. This paper introduces LEAP, which transcribes the OCP with pseudospectral collocation and, instead of a Newton or SQP solve, integrates a primal--dual gradient flow of a Powell--Hestenes--Rockafellar augmented Lagrangian to compute a solution. Because the flow is stiff, this paper designs a linearly implicit integrator with a Gauss--Newton metric, momentum, and a merit-based step controller that keeps the augmented Lagrangian monotone. Across locomotion benchmarks on five robot platforms, from planar hoppers to 32-joint humanoids, LEAP is the only method to solve every tested problem, achieves substantial speedups over Crocoddyl and Aligator on several benchmarks, and reaches trackable references at smaller compute budgets. The resulting trajectories are validated by tracking them in a high-fidelity simulator and on hardware. We will make the code public upon final acceptance of this paper.

Topology optimization (TO) represents a significant step towards automating the design process: given a working simulation, TO can produce a viable prototype at the press of a button by differentiating the simulation and iteratively improving the design. In practice, however, TO is riddled with magic numbers''---hyperparameters whose tuning significantly affects the outcome. Finding the right values typically requires not only deep problem-specific knowledge but also extensive trial-and-error. While practitioners can use surrogate-assisted hyperparameter optimization as an alternative, this approach requires strictly limiting the number of hyperparameters through careful problem formulation. Here, we propose differentiating TO itself using automatic differentiation. This yields hypergradients'' that allow us to tune these hyperparameters in tandem with the primary optimization. We show that evaluating just one or two steps of TO is sufficiently informative and that the method scales favorably to thousands of hyperparameters at an expense comparable to only a few standard TO runs. We demonstrate this approach on stress-constrained and compliance problems, with the latter utilizing a neural parameterization of the density field.

Inverse reinforcement learning (IRL) aims to recover a reward function under which the resulting policy reproduces the behavior observed in expert demonstrations. A natural approach is to formulate IRL as a bilevel optimization problem, in which the inner level corresponds to policy optimization under the learned reward and the outer level measures the discrepancy between the induced policy and expert data. However, this formulation is computationally challenging in practice because the outer update requires a hypergradient involving an inverse-Hessian-vector product for the inner objective. We address this challenge by showing that, at the inner optimum, the Hessian of the inner objective is proportional to the Fisher information matrix of the policy, yielding a structured Fisher-based hypergradient closely related to Natural Hypergradient Descent. To address the resulting scalability bottleneck associated with large Fisher matrices, we approximate the required inverse-Fisher-vector product using a streaming spectral sketch, avoiding explicit construction of the Fisher matrix. We evaluate our approach against a first-order stochastic bilevel baseline across discrete- and continuous-control environments. The results demonstrate competitive policy performance and strong reward-ranking quality, while Fisher sketching reduces curvature-storage complexity and can improve computational efficiency relative to an explicit Fisher solver.

Deep neural network (DNN) training with stochastic gradient descent (SGD) and its variants achieves strong empirical performance, yet classical optimization theory does not fully explain this success. This limitation arises because conventional analyses rely on assumptions such as differentiability, convexity, or smoothness, which are often violated by DNN objectives. In this paper, we establish a unified optimization framework for DNN training by generalizing classical convexity and smoothness through Legendre functions and convex conjugation. Specifically, we introduce $\mathcal{H}(ψ)$-convexity and $\mathcal{H}(Ψ)$-smoothness, which unify convex and non-convex as well as smooth and non-smooth objectives within a single formalism and reveal a natural duality between generalized smoothness and convexity. Building on these generalized properties, we introduce generalized gradient descent (GD) and generalized SGD through convex conjugation. We theoretically prove that generalized GD admits an optimal learning rate of exactly $1$, and derive rigorous gradient-energy-based convergence rates for both proposed optimizers. We further reformulate DNN training as a composite optimization problem, demonstrating that its convergence relies on jointly reducing the gradient energy and controlling the induced norm of the network Jacobian. To characterize the practical influences of network architectures and training configurations, we introduce the gradient correlation factor and model capacity risk, and quantitatively analyze how architectural designs, batch size, and model capacity shape training convergence. Extensive experiments across diverse network architectures, datasets, optimizers, and loss functions validate our theoretical bounds and demonstrate precise alignment between our theoretical predictions and empirical training dynamics.

Bilevel reinforcement learning (RL) is an important framework within the literature of RL that can be used to formalize various categories of problems, such as meta-learning, hierarchical task decomposition, and reinforcement learning from human feedback (RL-HF). Most of the bilevel RL algorithms are either not scalable because of using hypergradient with Hessian, or they suffer from high sample complexity because of using penalty-based approximation methods. In this work, we propose a hypergradient-based bilevel RL algorithm using the optimality of the Boltzmann policy for the entropy regularized discounted RL objective function. Our proposed algorithm is Hessian-free and obtains an iteration complexity of $O(ε^{-1})$ and state-of-the-art sample complexity of $\tilde{O}(ε^{-2})$ under mild regularity conditions. Further, in our convergence analysis, we are able to remove the assumption of the Polyak-Lojasiewicz (PL) condition on the outer-level objective function present in the prior state-of-the-art sample complexity work.

Functional bilevel methods estimate a lower-level function and plug it into a hypergradient, but this plug-in gradient can retain first-order bias when the lower-level problem is learned nonparametrically. To remove this bias, we develop a semiparametric debiasing theory for population bilevel gradients based on the efficient influence function. This perspective leads to a cross-fitted orthogonal hypergradient estimator for which we establish asymptotic normality together with uniform control over the outer parameter. Under quadratic losses, the estimator reduces to a simple doubly robust score based on conditional mean nuisances. On synthetic bilevel benchmarks with known ground truth, the method tracks the oracle efficient-gradient benchmark and improves over plug-in functional hypergradients and regularized kernel bilevel baselines.

Federated learning using mobile and Internet of Things devices requires not only the ability to handle heterogeneity of clients' data distributions but also high adaptability to varying communication environments. We propose FedHAW (Federated Learning with Hypergradient-based update of Aggregation Weights) that implements online updates of aggregation weights. FedHAW updates the aggregation weights by using hypergradient, the gradient of the objective function with respect to the weights, which can be calculated with low computational overhead. Simulation results show that the proposed method possesses high generalization performance in heterogeneous environments and high robustness to communication errors.

Adaptive moment methods such as Adam use a diagonal, coordinate-wise preconditioner based on exponential moving averages of squared gradients. This diagonal scaling is coordinate-system dependent and can struggle with dense or rotated parameter couplings, including those in matrix factorization, tensor decomposition, and graph neural networks, because it treats each parameter independently. We introduce FlowAdam, a hybrid optimizer that augments Adam with continuous gradient-flow integration via an ordinary differential equation (ODE). When EMA-based statistics detect landscape difficulty, FlowAdam switches to clipped ODE integration. Our central contribution is Soft Momentum Injection, which blends ODE velocity with Adam's momentum during mode transitions. This prevents the training collapse observed with naive hybrid approaches. Across coupled optimization benchmarks, the ODE integration provides implicit regularization, reducing held-out error by 10-22% on low-rank matrix/tensor recovery and 6% on Jester (real-world collaborative filtering), also surpassing tuned Lion and AdaBelief, while matching Adam on well-conditioned workloads (CIFAR-10). MovieLens-100K confirms benefits arise specifically from coupled parameter interactions rather than bias estimation. Ablation studies show that soft injection is essential, as hard replacement reduces accuracy from 100% to 82.5%.

Bilevel optimization (BO) is widely applicable to many machine learning problems. Scaling BO, however, requires repeatedly computing hypergradients, which involves solving inverse Hessian-vector products (IHVPs). In practice, these operations are often approximated using crude surrogates such as one-step gradient unrolling or identity/short Neumann expansions, which discard curvature information. We build on implicit function theorem-based algorithms and propose to incorporate Kronecker-factored approximate curvature (KFAC), yielding curvature-aware hypergradients with a better performance efficiency trade-off than Conjugate Gradient (CG) or Neumann methods and consistently outperforming unrolling. We evaluate this approach across diverse tasks, including meta-learning and AI safety problems. On models up to BERT, we show that curvature information is valuable at scale, and KFAC can provide it with only modest memory and runtime overhead. Our implementation is available at https://github.com/liaodisen/NeuralBo.

Many strategic decision-making problems, such as environment design for warehouse robots, can be naturally formulated as bi-level reinforcement learning (RL), where a leader agent optimizes its objective while a follower solves a Markov decision process (MDP) conditioned on the leader's decisions. In many situations, a fundamental challenge arises when the leader cannot intervene in the follower's optimization process; it can only observe the optimization outcome. We address this decentralized setting by deriving the hypergradient of the leader's objective, i.e., the gradient of the leader's strategy that accounts for changes in the follower's optimal policy. Unlike prior hypergradient-based methods that require extensive data for repeated state visits or rely on gradient estimators whose complexity can increase substantially with the high-dimensional leader's decision space, we leverage the Boltzmann covariance trick to derive an alternative hypergradient formulation. This enables efficient hypergradient estimation solely from interaction samples, even when the leader's decision space is high-dimensional. Additionally, to our knowledge, this is the first method that enables hypergradient-based optimization for 2-player Markov games in decentralized settings. Experiments highlight the impact of hypergradient updates and demonstrate our method's effectiveness in both discrete and continuous state tasks.

Gradient-based hyperparameter optimization (HPO) have emerged recently, leveraging bilevel programming techniques to optimize hyperparameter by estimating hypergradient w.r.t. validation loss. Nevertheless, previous theoretical works mainly focus on reducing the gap between the estimation and ground-truth (i.e., the bias), while ignoring the error due to data distribution (i.e., the variance), which degrades performance. To address this issue, we conduct a bias-variance decomposition for hypergradient estimation error and provide a supplemental detailed analysis of the variance term ignored by previous works. We also present a comprehensive analysis of the error bounds for hypergradient estimation. This facilitates an easy explanation of some phenomena commonly observed in practice, like overfitting to the validation set. Inspired by the derived theories, we propose an ensemble hypergradient strategy to reduce the variance in HPO algorithms effectively. Experimental results on tasks including regularization hyperparameter learning, data hyper-cleaning, and few-shot learning demonstrate that our variance reduction strategy improves hypergradient estimation. To explain the improved performance, we establish a connection between excess error and hypergradient estimation, offering some understanding of empirical observations.