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Mojmir Mutny

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10 papers

2 author rows

ICLR Conference 2025 Conference Paper

Optimistic Games for Combinatorial Bayesian Optimization with Application to Protein Design

Melis Ilayda Bal
Pier Giuseppe Sessa
Mojmir Mutny
Andreas Krause 0001

Bayesian optimization (BO) is a powerful framework to optimize black-box expensive-to-evaluate functions via sequential interactions. In several important problems (e.g. drug discovery, circuit design, neural architecture search, etc.), though, such functions are defined over large $\textit{combinatorial and unstructured}$ spaces. This makes existing BO algorithms not feasible due to the intractable maximization of the acquisition function over these domains. To address this issue, we propose $\textbf{GameOpt}$, a novel game-theoretical approach to combinatorial BO. $\textbf{GameOpt}$ establishes a cooperative game between the different optimization variables, and selects points that are game $\textit{equilibria}$ of an upper confidence bound acquisition function. These are stable configurations from which no variable has an incentive to deviate$-$ analog to local optima in continuous domains. Crucially, this allows us to efficiently break down the complexity of the combinatorial domain into individual decision sets, making $\textbf{GameOpt}$ scalable to large combinatorial spaces. We demonstrate the application of $\textbf{GameOpt}$ to the challenging $\textit{protein design}$ problem and validate its performance on four real-world protein datasets. Each protein can take up to $20^{X}$ possible configurations, where $X$ is the length of a protein, making standard BO methods infeasible. Instead, our approach iteratively selects informative protein configurations and very quickly discovers highly active protein variants compared to other baselines.

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ICLR Conference 2024 Conference Paper

Submodular Reinforcement Learning

Manish Prajapat
Mojmir Mutny
Melanie N. Zeilinger
Andreas Krause 0001

In reinforcement learning (RL), rewards of states are typically considered additive, and following the Markov assumption, they are independent of states visited previously. In many important applications, such as coverage control, experiment design and informative path planning, rewards naturally have diminishing returns, i.e., their value decreases in light of similar states visited previously. To tackle this, we propose Submodular RL (subRL), a paradigm which seeks to optimize more general, non-additive (and history-dependent) rewards modelled via submodular set functions, which capture diminishing returns. Unfortunately, in general, even in tabular settings, we show that the resulting optimization problem is hard to approximate. On the other hand, motivated by the success of greedy algorithms in classical submodular optimization, we propose subPO, a simple policy gradient-based algorithm for subRL that handles non-additive rewards by greedily maximizing marginal gains. Indeed, under some assumptions on the underlying Markov Decision Process (MDP), subPO recovers optimal constant factor approximations of submodular bandits. Moreover, we derive a natural policy gradient approach for locally optimizing subRL instances even in large state- and action- spaces. We showcase the versatility of our approach by applying subPO to several applications, such as biodiversity monitoring, Bayesian experiment design, informative path planning, and coverage maximization. Our results demonstrate sample efficiency, as well as scalability to high-dimensional state-action spaces.

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NeurIPS Conference 2023 Conference Paper

Likelihood Ratio Confidence Sets for Sequential Decision Making

Nicolas Emmenegger
Mojmir Mutny
Andreas Krause

Certifiable, adaptive uncertainty estimates for unknown quantities are an essential ingredient of sequential decision-making algorithms. Standard approaches rely on problem-dependent concentration results and are limited to a specific combination of parameterization, noise family, and estimator. In this paper, we revisit the likelihood-based inference principle and propose to use \emph{likelihood ratios} to construct \emph{any-time valid} confidence sequences without requiring specialized treatment in each application scenario. Our method is especially suitable for problems with well-specified likelihoods, and the resulting sets always maintain the prescribed coverage in a model-agnostic manner. The size of the sets depends on a choice of estimator sequence in the likelihood ratio. We discuss how to provably choose the best sequence of estimators and shed light on connections to online convex optimization with algorithms such as Follow-the-Regularized-Leader. To counteract the initially large bias of the estimators, we propose a reweighting scheme that also opens up deployment in non-parametric settings such as RKHS function classes. We provide a \emph{non-asymptotic} analysis of the likelihood ratio confidence sets size for generalized linear models, using insights from convex duality and online learning. We showcase the practical strength of our method on generalized linear bandit problems, survival analysis, and bandits with various additive noise distributions.

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EWRL Workshop 2023 Workshop Paper

Submodular Reinforcement Learning

Manish Prajapat
Mojmir Mutny
Melanie Zeilinger
Andreas Krause

In reinforcement learning (RL), rewards of states are typically considered additive, and following the Markov assumption, they are $\textit{independent}$ of states visited previously. In many important applications, such as coverage control, experiment design and informative path planning, rewards naturally have diminishing returns, i. e. , their value decreases in light of similar states visited previously. To tackle this, we propose $\textit{submodular RL}$ (subRL), a paradigm which seeks to optimize more general, non-additive (and history-dependent) rewards modelled via submodular set functions, which capture diminishing returns. Unfortunately, in general, even in tabular settings, we show that the resulting optimization problem is hard to approximate. On the other hand, motivated by the success of greedy algorithms in classical submodular optimization, we propose subPO, a simple policy gradient-based algorithm for subRL that handles non-additive rewards by greedily maximizing marginal gains. Indeed, under some assumptions on the underlying Markov Decision Process (MDP), subPO recovers optimal constant factor approximations of submodular bandits. Moreover, we derive a natural policy gradient approach for locally optimizing subRL instances even in large state- and action- spaces. We showcase the versatility of our approach by applying subPO to several applications, such as biodiversity monitoring, Bayesian experiment design, informative path planning, and coverage maximization. Our results demonstrate sample efficiency, as well as scalability to high-dimensional state-action spaces.

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NeurIPS Conference 2022 Conference Paper

Experimental Design for Linear Functionals in Reproducing Kernel Hilbert Spaces

Mojmir Mutny
Andreas Krause

Optimal experimental design seeks to determine the most informative allocation of experiments to infer an unknown statistical quantity. In this work, we investigate optimal design of experiments for {\em estimation of linear functionals in reproducing kernel Hilbert spaces (RKHSs)}. This problem has been extensively studied in the linear regression setting under an estimability condition, which allows estimating parameters without bias. We generalize this framework to RKHSs, and allow for the linear functional to be only approximately inferred, i. e. , with a fixed bias. This scenario captures many important modern applications such as estimation of gradient maps, integrals and solutions to differential equations. We provide algorithms for constructing bias-aware designs for linear functionals. We derive non-asymptotic confidence sets for fixed and adaptive designs under sub-Gaussian noise, enabling us to certify estimation with bounded error with high probability.

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ICML Conference 2021 Conference Paper

No-regret Algorithms for Capturing Events in Poisson Point Processes

Mojmir Mutny
Andreas Krause 0001

Inhomogeneous Poisson point processes are widely used models of event occurrences. We address \emph{adaptive sensing of Poisson Point processes}, namely, maximizing the number of captured events subject to sensing costs. We encode prior assumptions on the rate function by modeling it as a member of a known \emph{reproducing kernel Hilbert space} (RKHS). By partitioning the domain into separate small regions, and using heteroscedastic linear regression, we propose a tractable estimator of Poisson process rates for two feedback models: \emph{count-record}, where exact locations of events are observed, and \emph{histogram} feedback, where only counts of events are observed. We derive provably accurate anytime confidence estimates for our estimators for sequentially acquired Poisson count data. Using these, we formulate algorithms based on optimism that provably incur sublinear count-regret. We demonstrate the practicality of the method on problems from crime modeling, revenue maximization as well as environmental monitoring.

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NeurIPS Conference 2020 Conference Paper

Coresets via Bilevel Optimization for Continual Learning and Streaming

Zalán Borsos
Mojmir Mutny
Andreas Krause

Coresets are small data summaries that are sufficient for model training. They can be maintained online, enabling efficient handling of large data streams under resource constraints. However, existing constructions are limited to simple models such as k-means and logistic regression. In this work, we propose a novel coreset construction via cardinality-constrained bilevel optimization. We show how our framework can efficiently generate coresets for deep neural networks, and demonstrate its empirical benefits in continual learning and in streaming settings.

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AAAI Conference 2020 Conference Paper

Experimental Design for Optimization of Orthogonal Projection Pursuit Models

Mojmir Mutny
Johannes Kirschner
Andreas Krause

Bayesian optimization and kernelized bandit algorithms are widely used techniques for sequential black box function optimization with applications in parameter tuning, control, robotics among many others. To be effective in high dimensional settings, previous approaches make additional assumptions, for example on low-dimensional subspaces or an additive structure. In this work, we go beyond the additivity assumption and use an orthogonal projection pursuit regression model, which strictly generalizes additive models. We present a two-stage algorithm motivated by experimental design to ﬁrst decorrelate the additive components. Subsequently, the bandit optimization beneﬁts from the statistically efﬁcient additive model. Our method provably decorrelates the fully additive model and achieves optimal sublinear simple regret in terms of the number of function evaluations. To prove the rotation recovery, we derive novel concentration inequalities for linear regression on subspaces. In addition, we speciﬁcally address the issue of acquisition function optimization and present two domain dependent efﬁcient algorithms. We validate the algorithm numerically on synthetic as well as real-world optimization problems.

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ICML Conference 2019 Conference Paper

Adaptive and Safe Bayesian Optimization in High Dimensions via One-Dimensional Subspaces

Johannes Kirschner
Mojmir Mutny
Nicole Hiller
Rasmus Ischebeck
Andreas Krause 0001

Bayesian optimization is known to be difficult to scale to high dimensions, because the acquisition step requires solving a non-convex optimization problem in the same search space. In order to scale the method and keep its benefits, we propose an algorithm (LineBO) that restricts the problem to a sequence of iteratively chosen one-dimensional sub-problems that can be solved efficiently. We show that our algorithm converges globally and obtains a fast local rate when the function is strongly convex. Further, if the objective has an invariant subspace, our method automatically adapts to the effective dimension without changing the algorithm. When combined with the SafeOpt algorithm to solve the sub-problems, we obtain the first safe Bayesian optimization algorithm with theoretical guarantees applicable in high-dimensional settings. We evaluate our method on multiple synthetic benchmarks, where we obtain competitive performance. Further, we deploy our algorithm to optimize the beam intensity of the Swiss Free Electron Laser with up to 40 parameters while satisfying safe operation constraints.

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NeurIPS Conference 2018 Conference Paper

Efficient High Dimensional Bayesian Optimization with Additivity and Quadrature Fourier Features

Mojmir Mutny
Andreas Krause

We develop an efficient and provably no-regret Bayesian optimization (BO) algorithm for optimization of black-box functions in high dimensions. We assume a generalized additive model with possibly overlapping variable groups. When the groups do not overlap, we are able to provide the first provably no-regret \emph{polynomial time} (in the number of evaluations of the acquisition function) algorithm for solving high dimensional BO. To make the optimization efficient and feasible, we introduce a novel deterministic Fourier Features approximation based on numerical integration with detailed analysis for the squared exponential kernel. The error of this approximation decreases \emph{exponentially} with the number of features, and allows for a precise approximation of both posterior mean and variance. In addition, the kernel matrix inversion improves in its complexity from cubic to essentially linear in the number of data points measured in basic arithmetic operations.

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