arXiv subjects

Daniel Kuhn

Publications and source records attributed to Daniel Kuhn.

At least 19 recordsLinked to original sources

arXiv2026

Robust Markov Decision Processes on Continuous State Spaces

We study infinite-horizon robust Markov decision processes (MDPs) on continuous state spaces with structured rectangular ambiguity set. The proposed ambiguity set falls within the convex hull of unknown generating kernels. We utilize the dynamic formulation of the corresponding robust MDPs, and subsequently introduce a stochastic first-order method for robust policy evaluation. We establish its high probability convergence to the robust value function, which in turn leads to an $\widetilde{\mathcal O}(1/\epsilon^2)$ sample complexity. This high probability accuracy certificate is then used in an approximate policy iteration method that finds an $\epsilon$-optimal policy with $\widetilde{\mathcal O}(1/\epsilon^2)$ samples. The obtained sample complexities for both robust policy evaluation and optimization appear to be new for robust MDPs with continuous state spaces. Of independent interest, the proposed method is also directly applicable to zero-sum Markov games, which seems to strictly improve the existing sample complexities for continuous state spaces.

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arXiv2026

Multistage Conditional Compositional Optimization

We introduce Multistage Conditional Compositional Optimization (MCCO) as a new paradigm for decision-making under uncertainty that combines aspects of multistage stochastic programming and conditional stochastic optimization. MCCO minimizes a nest of conditional expectations and nonlinear cost functions. It has numerous applications and arises, for example, in optimal stopping, linear-quadratic regulator problems, distributionally robust contextual bandits, as well as in problems involving dynamic risk measures. The na\"ive nested sampling approach for MCCO suffers from the curse of dimensionality familiar from scenario tree-based multistage stochastic programming, that is, its scenario complexity grows exponentially with the number of nests. We develop new multilevel Monte Carlo techniques for MCCO whose scenario complexity grows only polynomially with the desired accuracy.

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arXiv2026

Soft-Radial Projection for Constrained End-to-End Learning

Integrating hard constraints into deep learning is essential for safety-critical systems. Yet existing constructive layers that project predictions onto constraint boundaries face a fundamental bottleneck: gradient saturation. By collapsing exterior points onto lower-dimensional surfaces, standard orthogonal projections induce rank-deficient Jacobians, which nullify gradients orthogonal to active constraints and hinder optimization. We introduce Soft-Radial Projection, a differentiable reparameterization layer that circumvents this issue through a radial mapping from Euclidean space into the interior of the feasible set. This construction guarantees strict feasibility while preserving a full-rank Jacobian almost everywhere, thereby preventing the optimization stalls typical of boundary-based methods. We theoretically prove that the architecture retains the universal approximation property and empirically show improved convergence behavior and solution quality over state-of-the-art optimization- and projection-based baselines.

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arXiv2026

Contrastive Geometric Learning Unlocks Unified Structure- and Ligand-Based Drug Design

Structure-based and ligand-based computational drug design have traditionally relied on disjoint data sources and modeling assumptions, limiting their joint use at scale. In this work, we introduce Contrastive Geometric Learning for Unified Computational Drug Design (ConGLUDe), a single contrastive geometric model that unifies structure- and ligand-based training. ConGLUDe couples a geometric protein encoder that produces whole-protein representations and implicit embeddings of predicted binding sites with a fast ligand encoder, removing the need for predefined pockets. By aligning ligands with both global protein representations and multiple candidate binding sites through contrastive learning, ConGLUDe supports ligand-conditioned pocket prediction in addition to virtual screening and target fishing, while being trained jointly on protein-ligand complexes and large-scale bioactivity data. Across diverse benchmarks, ConGLUDe achieves competitive zero-shot virtual screening performance, substantially outperforms existing methods on a challenging target fishing task, and demonstrates state-of-the-art ligand-conditioned pocket selection. These results highlight the advantages of unified structure-ligand training and position ConGLUDe as a step toward general-purpose foundation models for drug discovery.

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arXiv2026

GPU-Accelerated Cholesky Factorization of Block Tridiagonal Matrices

This paper presents a GPU-accelerated framework for solving block tridiagonal linear systems that arise naturally in numerous real-time applications across engineering and scientific computing. Through a multi-stage permutation strategy based on nested dissection, we reduce the computational complexity from $\mathcal{O}(Nn^3)$ for sequential Cholesky factorization to $\mathcal{O}(\log_2(N)n^3)$ when sufficient parallel resources are available, where $n$ is the block size and $N$ is the number of blocks. The algorithm is implemented using NVIDIA's Warp library and CUDA to exploit parallelism at multiple levels within the factorization algorithm. Our implementation achieves speedups exceeding 100x compared to the sparse solver QDLDL, 25x compared to a highly optimized CPU implementation using BLASFEO, and more than 2x compared to NVIDIA's CUDSS library. The logarithmic scaling with horizon length makes this approach particularly attractive for long-horizon problems in real-time applications. Comprehensive numerical experiments on NVIDIA GPUs demonstrate the practical effectiveness across different problem sizes and precisions. The framework provides a foundation for GPU-accelerated optimization solvers in robotics, autonomous systems, and other domains requiring repeated solution of structured linear systems. The implementation is open-source and available at https://github.com/PREDICT-EPFL/socu.

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arXiv2025

Efficient Best-of-Both-Worlds Algorithms for Contextual Combinatorial Semi-Bandits

We introduce the first best-of-both-worlds algorithm for contextual combinatorial semi-bandits that simultaneously guarantees $\widetilde{\mathcal{O}}(\sqrt{T})$ regret in the adversarial regime and $\widetilde{\mathcal{O}}(\ln T)$ regret in the corrupted stochastic regime. Our approach builds on the Follow-the-Regularized-Leader (FTRL) framework equipped with a Shannon entropy regularizer, yielding a flexible method that admits efficient implementations. Beyond regret bounds, we tackle the practical bottleneck in FTRL (or, equivalently, Online Stochastic Mirror Descent) arising from the high-dimensional projection step encountered in each round of interaction. By leveraging the Karush-Kuhn-Tucker conditions, we transform the $K$-dimensional convex projection problem into a single-variable root-finding problem, dramatically accelerating each round. Empirical evaluations demonstrate that this combined strategy not only attains the attractive regret bounds of best-of-both-worlds algorithms but also delivers substantial per-round speed-ups, making it well-suited for large-scale, real-time applications.

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arXiv2025

Optimality of Linear Policies in Distributionally Robust Linear Quadratic Control

We study a generalization of the classical discrete-time, Linear-Quadratic-Gaussian (LQG) control problem where the noise distributions affecting the states and observations are unknown and chosen adversarially from divergence-based ambiguity sets centered around a known nominal distribution. For a finite horizon model with Gaussian nominal noise and a structural assumption on the divergence that is satisfied by many examples -- including 2-Wasserstein distance, Kullback-Leibler divergence, moment-based divergences, entropy-regularized optimal transport, or Fisher (score-matching) divergence -- we prove that a control policy that is affine in the observations is optimal and the adversary's corresponding worst-case optimal distribution is Gaussian. When the nominal means are zero (as in the classical LQG model), we show that the adversary should optimally set the distribution's mean to zero and the optimal control policy becomes linear. Moreover, the adversary should optimally ``inflate" the noise by choosing covariance matrices that dominate the nominal covariance in Loewner order. Exploiting these structural properties, we develop a Frank-Wolfe algorithm whose inner step solves standard LQG subproblems via Kalman filtering and dynamic programming and show that the implementation consistently outperforms semidefinite-programming reformulations of the problem. All structural and algorithmic results extend to an infinite-horizon, average-cost formulation, yielding stationary linear policies and a time-invariant Gaussian distribution for the adversary. Lastly, we show that when the divergence is 2-Wasserstein, the entire framework remains valid when the nominal distributions are elliptical rather than Gaussian.

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arXiv2025

Global Group Fairness in Federated Learning via Function Tracking

We investigate group fairness regularizers in federated learning, aiming to train a globally fair model in a distributed setting. Ensuring global fairness in distributed training presents unique challenges, as fairness regularizers typically involve probability metrics between distributions across all clients and are not naturally separable by client. To address this, we introduce a function-tracking scheme for the global fairness regularizer based on a Maximum Mean Discrepancy (MMD), which incurs a small communication overhead. This scheme seamlessly integrates into most federated learning algorithms while preserving rigorous convergence guarantees, as demonstrated in the context of FedAvg. Additionally, when enforcing differential privacy, the kernel-based MMD regularization enables straightforward analysis through a change of kernel, leveraging an intuitive interpretation of kernel convolution. Numerical experiments confirm our theoretical insights.

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arXiv2025

Exploiting Multistage Optimization Structure in Proximal Solvers

This paper presents an efficient structure-exploiting algorithm for multistage optimization problems. The proposed method extends existing approaches by supporting full coupling between stages and global decision variables in the cost, as well as equality and inequality constraints. The algorithm is implemented as a new backend in the PIQP solver and leverages a specialized block-tri-diagonal-arrow Cholesky factorization within a proximal interior-point framework to handle the underlying problem structure efficiently. The implementation features automatic structure detection and seamless integration with existing interfaces. Numerical experiments demonstrate significant performance improvements, achieving up to 13x speed-up compared to a generic sparse backend and matching/exceeding the performance of the state-of-the-art specialized solver HPIPM. The solver is particularly effective for applications such as model predictive control, robust scenario optimization, and periodic optimization problems.

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arXiv2025

Towards Optimal Offline Reinforcement Learning

We study offline reinforcement learning problems with a long-run average reward objective. The state-action pairs generated by any fixed behavioral policy thus follow a Markov chain, and the {\em empirical} state-action-next-state distribution satisfies a large deviations principle. We use the rate function of this large deviations principle to construct an uncertainty set for the unknown {\em true} state-action-next-state distribution. We also construct a distribution shift transformation that maps any distribution in this uncertainty set to a state-action-next-state distribution of the Markov chain generated by a fixed evaluation policy, which may differ from the unknown behavioral policy. We prove that the worst-case average reward of the evaluation policy with respect to all distributions in the shifted uncertainty set provides, in a rigorous statistical sense, the least conservative estimator for the average reward under the unknown true distribution. This guarantee is available even if one has only access to one single trajectory of serially correlated state-action pairs. The emerging robust optimization problem can be viewed as a robust Markov decision process with a non-rectangular uncertainty set. We adapt an efficient policy gradient algorithm to solve this problem. Numerical experiments show that our methods compare favorably against state-of-the-art methods.

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arXiv2024

Distributionally Robust Optimization

Distributionally robust optimization (DRO) studies decision problems under uncertainty where the probability distribution governing the uncertain problem parameters is itself uncertain. A key component of any DRO model is its ambiguity set, that is, a family of probability distributions consistent with any available structural or statistical information. DRO seeks decisions that perform best under the worst distribution in the ambiguity set. This worst case criterion is supported by findings in psychology and neuroscience, which indicate that many decision-makers have a low tolerance for distributional ambiguity. DRO is rooted in statistics, operations research and control theory, and recent research has uncovered its deep connections to regularization techniques and adversarial training in machine learning. This survey presents the key findings of the field in a unified and self-contained manner.

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arXiv2024

Optimism in the Face of Ambiguity Principle for Multi-Armed Bandits

Follow-The-Regularized-Leader (FTRL) algorithms often enjoy optimal regret for adversarial as well as stochastic bandit problems and allow for a streamlined analysis. Nonetheless, FTRL algorithms require the solution of an optimization problem in every iteration and are thus computationally challenging. In contrast, Follow-The-Perturbed-Leader (FTPL) algorithms achieve computational efficiency by perturbing the estimates of the rewards of the arms, but their regret analysis is cumbersome. We propose a new FTPL algorithm that generates optimal policies for both adversarial and stochastic multi-armed bandits. Like FTRL, our algorithm admits a unified regret analysis, and similar to FTPL, it offers low computational costs. Unlike existing FTPL algorithms that rely on independent additive disturbances governed by a \textit{known} distribution, we allow for disturbances governed by an \textit{ambiguous} distribution that is only known to belong to a given set and propose a principle of optimism in the face of ambiguity. Consequently, our framework generalizes existing FTPL algorithms. It also encapsulates a broad range of FTRL methods as special cases, including several optimal ones, which appears to be impossible with current FTPL methods. Finally, we use techniques from discrete choice theory to devise an efficient bisection algorithm for computing the optimistic arm sampling probabilities. This algorithm is up to $10^4$ times faster than standard FTRL algorithms that solve an optimization problem in every iteration. Our results not only settle existing conjectures but also provide new insights into the impact of perturbations by mapping FTRL to FTPL.

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arXiv2024

Wasserstein Distributionally Robust Optimization with Heterogeneous Data Sources

We study decision problems under uncertainty, where the decision-maker has access to $K$ data sources that carry {\em biased} information about the underlying risk factors. The biases are measured by the mismatch between the risk factor distribution and the $K$ data-generating distributions with respect to an optimal transport (OT) distance. In this situation the decision-maker can exploit the information contained in the biased samples by solving a distributionally robust optimization (DRO) problem, where the ambiguity set is defined as the intersection of $K$ OT neighborhoods, each of which is centered at the empirical distribution on the samples generated by a biased data source. We show that if the decision-maker has a prior belief about the biases, then the out-of-sample performance of the DRO solution can improve with $K$ -- irrespective of the magnitude of the biases. We also show that, under standard convexity assumptions, the proposed DRO problem is computationally tractable if either $K$ or the dimension of the risk factors is kept constant.

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arXiv2024

A Geometric Unification of Distributionally Robust Covariance Estimators: Shrinking the Spectrum by Inflating the Ambiguity Set

The state-of-the-art methods for estimating high-dimensional covariance matrices all shrink the eigenvalues of the sample covariance matrix towards a data-insensitive shrinkage target. The underlying shrinkage transformation is either chosen heuristically - without compelling theoretical justification - or optimally in view of restrictive distributional assumptions. In this paper, we propose a principled approach to construct covariance estimators without imposing restrictive assumptions. That is, we study distributionally robust covariance estimation problems that minimize the worst-case Frobenius error with respect to all data distributions close to a nominal distribution, where the proximity of distributions is measured via a divergence on the space of covariance matrices. We identify mild conditions on this divergence under which the resulting minimizers represent shrinkage estimators. We show that the corresponding shrinkage transformations are intimately related to the geometrical properties of the underlying divergence. We also prove that our robust estimators are efficiently computable and asymptotically consistent and that they enjoy finite-sample performance guarantees. We exemplify our general methodology by synthesizing explicit estimators induced by the Kullback-Leibler, Fisher-Rao, and Wasserstein divergences. Numerical experiments based on synthetic and real data show that our robust estimators are competitive with state-of-the-art estimators.

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arXiv2023

A Large Deviations Perspective on Policy Gradient Algorithms

Motivated by policy gradient methods in the context of reinforcement learning, we identify a large deviation rate function for the iterates generated by stochastic gradient descent for possibly non-convex objectives satisfying a Polyak-{\L}ojasiewicz condition. Leveraging the contraction principle from large deviations theory, we illustrate the potential of this result by showing how convergence properties of policy gradient with a softmax parametrization and an entropy regularized objective can be naturally extended to a wide spectrum of other policy parametrizations.

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arXiv2023

Distributionally Robust Linear Quadratic Control

Linear-Quadratic-Gaussian (LQG) control is a fundamental control paradigm that is studied in various fields such as engineering, computer science, economics, and neuroscience. It involves controlling a system with linear dynamics and imperfect observations, subject to additive noise, with the goal of minimizing a quadratic cost function for the state and control variables. In this work, we consider a generalization of the discrete-time, finite-horizon LQG problem, where the noise distributions are unknown and belong to Wasserstein ambiguity sets centered at nominal (Gaussian) distributions. The objective is to minimize a worst-case cost across all distributions in the ambiguity set, including non-Gaussian distributions. Despite the added complexity, we prove that a control policy that is linear in the observations is optimal for this problem, as in the classic LQG problem. We propose a numerical solution method that efficiently characterizes this optimal control policy. Our method uses the Frank-Wolfe algorithm to identify the least-favorable distributions within the Wasserstein ambiguity sets and computes the controller's optimal policy using Kalman filter estimation under these distributions.

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arXiv2023

Contextual Stochastic Bilevel Optimization

We introduce contextual stochastic bilevel optimization (CSBO) -- a stochastic bilevel optimization framework with the lower-level problem minimizing an expectation conditioned on some contextual information and the upper-level decision variable. This framework extends classical stochastic bilevel optimization when the lower-level decision maker responds optimally not only to the decision of the upper-level decision maker but also to some side information and when there are multiple or even infinite many followers. It captures important applications such as meta-learning, personalized federated learning, end-to-end learning, and Wasserstein distributionally robust optimization with side information (WDRO-SI). Due to the presence of contextual information, existing single-loop methods for classical stochastic bilevel optimization are unable to converge. To overcome this challenge, we introduce an efficient double-loop gradient method based on the Multilevel Monte-Carlo (MLMC) technique and establish its sample and computational complexities. When specialized to stochastic nonconvex optimization, our method matches existing lower bounds. For meta-learning, the complexity of our method does not depend on the number of tasks. Numerical experiments further validate our theoretical results.

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arXiv2023

PIQP: A Proximal Interior-Point Quadratic Programming Solver

This paper presents PIQP, a high-performance toolkit for solving generic sparse quadratic programs (QP). Combining an infeasible Interior Point Method (IPM) with the Proximal Method of Multipliers (PMM), the algorithm can handle ill-conditioned convex QP problems without the need for linear independence of the constraints. The open-source implementation is written in C++ with interfaces to C, Python, Matlab, and R leveraging the Eigen3 library. The method uses a pivoting-free factorization routine and allocation-free updates of the problem data, making the solver suitable for embedded applications. The solver is evaluated on the Maros-Mészáros problem set and optimal control problems, demonstrating state-of-the-art performance for both small and large-scale problems, outperforming commercial and open-source solvers.

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