Marius Lindauer

René Sass, Eddie Bergman, André Biedenkapp et al.

Automated Machine Learning (AutoML) is used more than ever before to support users in determining efficient hyperparameters, neural architectures, or even full machine learning pipelines. However, users tend to mistrust the optimization process and its results due to a lack of transparency, making manual tuning still widespread. We introduce DeepCAVE, an interactive framework to analyze and monitor state-of-the-art optimization procedures for AutoML easily and ad hoc. By aiming for full and accessible transparency, DeepCAVE builds a bridge between users and AutoML and contributes to establishing trust. Our framework's modular and easy-to-extend nature provides users with automatically generated text, tables, and graphic visualizations. We show the value of DeepCAVE in an exemplary use-case of outlier detection, in which our framework makes it easy to identify problems, compare multiple runs and interpret optimization processes. The package is freely available on GitHub https://github.com/automl/DeepCAVE.

Theresa Eimer, Marius Lindauer, Roberta Raileanu

In order to improve reproducibility, deep reinforcement learning (RL) has been adopting better scientific practices such as standardized evaluation metrics and reporting. However, the process of hyperparameter optimization still varies widely across papers, which makes it challenging to compare RL algorithms fairly. In this paper, we show that hyperparameter choices in RL can significantly affect the agent's final performance and sample efficiency, and that the hyperparameter landscape can strongly depend on the tuning seed which may lead to overfitting. We therefore propose adopting established best practices from AutoML, such as the separation of tuning and testing seeds, as well as principled hyperparameter optimization (HPO) across a broad search space. We support this by comparing multiple state-of-the-art HPO tools on a range of RL algorithms and environments to their hand-tuned counterparts, demonstrating that HPO approaches often have higher performance and lower compute overhead. As a result of our findings, we recommend a set of best practices for the RL community, which should result in stronger empirical results with fewer computational costs, better reproducibility, and thus faster progress. In order to encourage the adoption of these practices, we provide plug-and-play implementations of the tuning algorithms used in this paper at https://github.com/facebookresearch/how-to-autorl.

Carl Hvarfner, Danny Stoll, Artur Souza et al.

Bayesian optimization (BO) has become an established framework and popular tool for hyperparameter optimization (HPO) of machine learning (ML) algorithms. While known for its sample-efficiency, vanilla BO can not utilize readily available prior beliefs the practitioner has on the potential location of the optimum. Thus, BO disregards a valuable source of information, reducing its appeal to ML practitioners. To address this issue, we propose $π$BO, an acquisition function generalization which incorporates prior beliefs about the location of the optimum in the form of a probability distribution, provided by the user. In contrast to previous approaches, $π$BO is conceptually simple and can easily be integrated with existing libraries and many acquisition functions. We provide regret bounds when $π$BO is applied to the common Expected Improvement acquisition function and prove convergence at regular rates independently of the prior. Further, our experiments show that $π$BO outperforms competing approaches across a wide suite of benchmarks and prior characteristics. We also demonstrate that $π$BO improves on the state-of-the-art performance for a popular deep learning task, with a 12.5 $\times$ time-to-accuracy speedup over prominent BO approaches.

Leona Hennig, Jasmin Brandt, Lukas Fehring et al.

Large-scale hyperparameter optimization (HPO) in automated machine learning (AutoML) consumes substantial computational resources, raising growing concerns about scalability and energy efficiency. Existing methods use prior information heuristically to accelerate both black-box and multi-fidelity settings, but they lack a characterization of how prior informativeness quantitatively reduces sample complexity. In this work, we provide the first distribution-dependent sample complexity bounds for multi-fidelity HPO with priors through the formal lens of fixed-budget best-arm identification. By modeling priors directly over arm means as configuration performance, we derive explicit, distribution-dependent error bounds that quantify the relationship between priors and evaluation budget. Our analysis shows that informative priors, which concentrate probability mass on near-optimal arms, yield reductions in the number of required evaluations, whereas baseline performance is recovered with uninformative or misleading priors. We conduct proof-of-concept experiments on a synthetic benchmark and on LCBench, a common multi-fidelity HPO benchmark for deep learning, to confirm our theoretical results, achieving up to 90% budget reduction while retaining solution quality. Together, our results provide a principled foundation for prior-guided and compute-efficient green AutoML.

Jannis Becktepe, Julian Dierkes, Carolin Benjamins et al.

Hyperparameters are a critical factor in reliably training well-performing reinforcement learning (RL) agents. Unfortunately, developing and evaluating automated approaches for tuning such hyperparameters is both costly and time-consuming. As a result, such approaches are often only evaluated on a single domain or algorithm, making comparisons difficult and limiting insights into their generalizability. We propose ARLBench, a benchmark for hyperparameter optimization (HPO) in RL that allows comparisons of diverse HPO approaches while being highly efficient in evaluation. To enable research into HPO in RL, even in settings with low compute resources, we select a representative subset of HPO tasks spanning a variety of algorithm and environment combinations. This selection allows for generating a performance profile of an automated RL (AutoRL) method using only a fraction of the compute previously necessary, enabling a broader range of researchers to work on HPO in RL. With the extensive and large-scale dataset on hyperparameter landscapes that our selection is based on, ARLBench is an efficient, flexible, and future-oriented foundation for research on AutoRL. Both the benchmark and the dataset are available at https://github.com/automl/arlbench.

Steven Adriaensen, André Biedenkapp, Gresa Shala et al.

The performance of an algorithm often critically depends on its parameter configuration. While a variety of automated algorithm configuration methods have been proposed to relieve users from the tedious and error-prone task of manually tuning parameters, there is still a lot of untapped potential as the learned configuration is static, i.e., parameter settings remain fixed throughout the run. However, it has been shown that some algorithm parameters are best adjusted dynamically during execution, e.g., to adapt to the current part of the optimization landscape. Thus far, this is most commonly achieved through hand-crafted heuristics. A promising recent alternative is to automatically learn such dynamic parameter adaptation policies from data. In this article, we give the first comprehensive account of this new field of automated dynamic algorithm configuration (DAC), present a series of recent advances, and provide a solid foundation for future research in this field. Specifically, we (i) situate DAC in the broader historical context of AI research; (ii) formalize DAC as a computational problem; (iii) identify the methods used in prior-art to tackle this problem; (iv) conduct empirical case studies for using DAC in evolutionary optimization, AI planning, and machine learning.

Neeratyoy Mallik, Edward Bergman, Carl Hvarfner et al.

Hyperparameters of Deep Learning (DL) pipelines are crucial for their downstream performance. While a large number of methods for Hyperparameter Optimization (HPO) have been developed, their incurred costs are often untenable for modern DL. Consequently, manual experimentation is still the most prevalent approach to optimize hyperparameters, relying on the researcher's intuition, domain knowledge, and cheap preliminary explorations. To resolve this misalignment between HPO algorithms and DL researchers, we propose PriorBand, an HPO algorithm tailored to DL, able to utilize both expert beliefs and cheap proxy tasks. Empirically, we demonstrate PriorBand's efficiency across a range of DL benchmarks and show its gains under informative expert input and robustness against poor expert beliefs

Difan Deng, Florian Karl, Frank Hutter et al.

Recent years have witnessed tremendously improved efficiency of Automated Machine Learning (AutoML), especially Automated Deep Learning (AutoDL) systems, but recent work focuses on tabular, image, or NLP tasks. So far, little attention has been paid to general AutoDL frameworks for time series forecasting, despite the enormous success in applying different novel architectures to such tasks. In this paper, we propose an efficient approach for the joint optimization of neural architecture and hyperparameters of the entire data processing pipeline for time series forecasting. In contrast to common NAS search spaces, we designed a novel neural architecture search space covering various state-of-the-art architectures, allowing for an efficient macro-search over different DL approaches. To efficiently search in such a large configuration space, we use Bayesian optimization with multi-fidelity optimization. We empirically study several different budget types enabling efficient multi-fidelity optimization on different forecasting datasets. Furthermore, we compared our resulting system, dubbed \system, against several established baselines and show that it significantly outperforms all of them across several datasets.

Alexander Tornede, Difan Deng, Theresa Eimer et al.

The fields of both Natural Language Processing (NLP) and Automated Machine Learning (AutoML) have achieved remarkable results over the past years. In NLP, especially Large Language Models (LLMs) have experienced a rapid series of breakthroughs very recently. We envision that the two fields can radically push the boundaries of each other through tight integration. To showcase this vision, we explore the potential of a symbiotic relationship between AutoML and LLMs, shedding light on how they can benefit each other. In particular, we investigate both the opportunities to enhance AutoML approaches with LLMs from different perspectives and the challenges of leveraging AutoML to further improve LLMs. To this end, we survey existing work, and we critically assess risks. We strongly believe that the integration of the two fields has the potential to disrupt both fields, NLP and AutoML. By highlighting conceivable synergies, but also risks, we aim to foster further exploration at the intersection of AutoML and LLMs.

Aditya Mohan, Amy Zhang, Marius Lindauer

Reinforcement Learning (RL), bolstered by the expressive capabilities of Deep Neural Networks (DNNs) for function approximation, has demonstrated considerable success in numerous applications. However, its practicality in addressing various real-world scenarios, characterized by diverse and unpredictable dynamics, noisy signals, and large state and action spaces, remains limited. This limitation stems from poor data efficiency, limited generalization capabilities, a lack of safety guarantees, and the absence of interpretability, among other factors. To overcome these challenges and improve performance across these crucial metrics, one promising avenue is to incorporate additional structural information about the problem into the RL learning process. Various sub-fields of RL have proposed methods for incorporating such inductive biases. We amalgamate these diverse methodologies under a unified framework, shedding light on the role of structure in the learning problem, and classify these methods into distinct patterns of incorporating structure. By leveraging this comprehensive framework, we provide valuable insights into the challenges of structured RL and lay the groundwork for a design pattern perspective on RL research. This novel perspective paves the way for future advancements and aids in developing more effective and efficient RL algorithms that can potentially handle real-world scenarios better.

Marc-André Zöller, Fabian Mauthe, Peter Zeiler et al.

Being able to predict the remaining useful life (RUL) of an engineering system is an important task in prognostics and health management. Recently, data-driven approaches to RUL predictions are becoming prevalent over model-based approaches since no underlying physical knowledge of the engineering system is required. Yet, this just replaces required expertise of the underlying physics with machine learning (ML) expertise, which is often also not available. Automated machine learning (AutoML) promises to build end-to-end ML pipelines automatically enabling domain experts without ML expertise to create their own models. This paper introduces AutoRUL, an AutoML-driven end-to-end approach for automatic RUL predictions. AutoRUL combines fine-tuned standard regression methods to an ensemble with high predictive power. By evaluating the proposed method on eight real-world and synthetic datasets against state-of-the-art hand-crafted models, we show that AutoML provides a viable alternative to hand-crafted data-driven RUL predictions. Consequently, creating RUL predictions can be made more accessible for domain experts using AutoML by eliminating ML expertise from data-driven model construction.

Frederik Schubert, Carolin Benjamins, Sebastian Döhler et al.

The goal of Unsupervised Reinforcement Learning (URL) is to find a reward-agnostic prior policy on a task domain, such that the sample-efficiency on supervised downstream tasks is improved. Although agents initialized with such a prior policy can achieve a significantly higher reward with fewer samples when finetuned on the downstream task, it is still an open question how an optimal pretrained prior policy can be achieved in practice. In this work, we present POLTER (Policy Trajectory Ensemble Regularization) - a general method to regularize the pretraining that can be applied to any URL algorithm and is especially useful on data- and knowledge-based URL algorithms. It utilizes an ensemble of policies that are discovered during pretraining and moves the policy of the URL algorithm closer to its optimal prior. Our method is based on a theoretical framework, and we analyze its practical effects on a white-box benchmark, allowing us to study POLTER with full control. In our main experiments, we evaluate POLTER on the Unsupervised Reinforcement Learning Benchmark (URLB), which consists of 12 tasks in 3 domains. We demonstrate the generality of our approach by improving the performance of a diverse set of data- and knowledge-based URL algorithms by 19% on average and up to 40% in the best case. Under a fair comparison with tuned baselines and tuned POLTER, we establish a new state-of-the-art for model-free methods on the URLB.

Carolin Benjamins, Elena Raponi, Anja Jankovic et al.

Bayesian Optimization (BO) is a powerful, sample-efficient technique to optimize expensive-to-evaluate functions. Each of the BO components, such as the surrogate model, the acquisition function (AF), or the initial design, is subject to a wide range of design choices. Selecting the right components for a given optimization task is a challenging task, which can have significant impact on the quality of the obtained results. In this work, we initiate the analysis of which AF to favor for which optimization scenarios. To this end, we benchmark SMAC3 using Expected Improvement (EI) and Probability of Improvement (PI) as acquisition functions on the 24 BBOB functions of the COCO environment. We compare their results with those of schedules switching between AFs. One schedule aims to use EI's explorative behavior in the early optimization steps, and then switches to PI for a better exploitation in the final steps. We also compare this to a random schedule and round-robin selection of EI and PI. We observe that dynamic schedules oftentimes outperform any single static one. Our results suggest that a schedule that allocates the first 25 % of the optimization budget to EI and the last 75 % to PI is a reliable default. However, we also observe considerable performance differences for the 24 functions, suggesting that a per-instance allocation, possibly learned on the fly, could offer significant improvement over the state-of-the-art BO designs.

Carolin Benjamins, Elena Raponi, Anja Jankovic et al.

Bayesian Optimization (BO) is a class of surrogate-based, sample-efficient algorithms for optimizing black-box problems with small evaluation budgets. The BO pipeline itself is highly configurable with many different design choices regarding the initial design, surrogate model, and acquisition function (AF). Unfortunately, our understanding of how to select suitable components for a problem at hand is very limited. In this work, we focus on the definition of the AF, whose main purpose is to balance the trade-off between exploring regions with high uncertainty and those with high promise for good solutions. We propose Self-Adjusting Weighted Expected Improvement (SAWEI), where we let the exploration-exploitation trade-off self-adjust in a data-driven manner, based on a convergence criterion for BO. On the noise-free black-box BBOB functions of the COCO benchmarking platform, our method exhibits a favorable any-time performance compared to handcrafted baselines and serves as a robust default choice for any problem structure. The suitability of our method also transfers to HPOBench. With SAWEI, we are a step closer to on-the-fly, data-driven, and robust BO designs that automatically adjust their sampling behavior to the problem at hand.

Aditya Mohan, Carolin Benjamins, Konrad Wienecke et al.

Although Reinforcement Learning (RL) has shown to be capable of producing impressive results, its use is limited by the impact of its hyperparameters on performance. This often makes it difficult to achieve good results in practice. Automated RL (AutoRL) addresses this difficulty, yet little is known about the dynamics of the hyperparameter landscapes that hyperparameter optimization (HPO) methods traverse in search of optimal configurations. In view of existing AutoRL approaches dynamically adjusting hyperparameter configurations, we propose an approach to build and analyze these hyperparameter landscapes not just for one point in time but at multiple points in time throughout training. Addressing an important open question on the legitimacy of such dynamic AutoRL approaches, we provide thorough empirical evidence that the hyperparameter landscapes strongly vary over time across representative algorithms from RL literature (DQN, PPO, and SAC) in different kinds of environments (Cartpole, Bipedal Walker, and Hopper) This supports the theory that hyperparameters should be dynamically adjusted during training and shows the potential for more insights on AutoRL problems that can be gained through landscape analyses. Our code can be found at https://github.com/automl/AutoRL-Landscape

Felix Neutatz, Marius Lindauer, Ziawasch Abedjan

Optimizing a machine learning pipeline for a task at hand requires careful configuration of various hyperparameters, typically supported by an AutoML system that optimizes the hyperparameters for the given training dataset. Yet, depending on the AutoML system's own second-order meta-configuration, the performance of the AutoML process can vary significantly. Current AutoML systems cannot automatically adapt their own configuration to a specific use case. Further, they cannot compile user-defined application constraints on the effectiveness and efficiency of the pipeline and its generation. In this paper, we propose CAML, which uses meta-learning to automatically adapt its own AutoML parameters, such as the search strategy, the validation strategy, and the search space, for a task at hand. The dynamic AutoML strategy of CAML takes user-defined constraints into account and obtains constraint-satisfying pipelines with high predictive performance.

Julia Moosbauer, Giuseppe Casalicchio, Marius Lindauer et al.

Despite all the benefits of automated hyperparameter optimization (HPO), most modern HPO algorithms are black-boxes themselves. This makes it difficult to understand the decision process which leads to the selected configuration, reduces trust in HPO, and thus hinders its broad adoption. Here, we study the combination of HPO with interpretable machine learning (IML) methods such as partial dependence plots. These techniques are more and more used to explain the marginal effect of hyperparameters on the black-box cost function or to quantify the importance of hyperparameters. However, if such methods are naively applied to the experimental data of the HPO process in a post-hoc manner, the underlying sampling bias of the optimizer can distort interpretations. We propose a modified HPO method which efficiently balances the search for the global optimum w.r.t. predictive performance \emph{and} the reliable estimation of IML explanations of an underlying black-box function by coupling Bayesian optimization and Bayesian Algorithm Execution. On benchmark cases of both synthetic objectives and HPO of a neural network, we demonstrate that our method returns more reliable explanations of the underlying black-box without a loss of optimization performance.

Carolin Benjamins, Gjorgjina Cenikj, Ana Nikolikj et al.

Dynamic Algorithm Configuration (DAC) addresses the challenge of dynamically setting hyperparameters of an algorithm for a diverse set of instances rather than focusing solely on individual tasks. Agents trained with Deep Reinforcement Learning (RL) offer a pathway to solve such settings. However, the limited generalization performance of these agents has significantly hindered the application in DAC. Our hypothesis is that a potential bias in the training instances limits generalization capabilities. We take a step towards mitigating this by selecting a representative subset of training instances to overcome overrepresentation and then retraining the agent on this subset to improve its generalization performance. For constructing the meta-features for the subset selection, we particularly account for the dynamic nature of the RL agent by computing time series features on trajectories of actions and rewards generated by the agent's interaction with the environment. Through empirical evaluations on the Sigmoid and CMA-ES benchmarks from the standard benchmark library for DAC, called DACBench, we discuss the potentials of our selection technique compared to training on the entire instance set. Our results highlight the efficacy of instance selection in refining DAC policies for diverse instance spaces.

Theresa Eimer, Carolin Benjamins, Marius Lindauer

Although Reinforcement Learning (RL) has shown impressive results in games and simulation, real-world application of RL suffers from its instability under changing environment conditions and hyperparameters. We give a first impression of the extent of this instability by showing that the hyperparameters found by automatic hyperparameter optimization (HPO) methods are not only dependent on the problem at hand, but even on how well the state describes the environment dynamics. Specifically, we show that agents in contextual RL require different hyperparameters if they are shown how environmental factors change. In addition, finding adequate hyperparameter configurations is not equally easy for both settings, further highlighting the need for research into how hyperparameters influence learning and generalization in RL.

Carolin Benjamins, Anja Jankovic, Elena Raponi et al.

Bayesian optimization (BO) algorithms form a class of surrogate-based heuristics, aimed at efficiently computing high-quality solutions for numerical black-box optimization problems. The BO pipeline is highly modular, with different design choices for the initial sampling strategy, the surrogate model, the acquisition function (AF), the solver used to optimize the AF, etc. We demonstrate in this work that a dynamic selection of the AF can benefit the BO design. More precisely, we show that already a naïve random forest regression model, built on top of exploratory landscape analysis features that are computed from the initial design points, suffices to recommend AFs that outperform any static choice, when considering performance over the classic BBOB benchmark suite for derivative-free numerical optimization methods on the COCO platform. Our work hence paves a way towards AutoML-assisted, on-the-fly BO designs that adjust their behavior on a run-by-run basis.

Aditya Mohan, Tim Ruhkopf, Marius Lindauer

Automatically selecting the best performing algorithm for a given dataset or ranking multiple algorithms by their expected performance supports users in developing new machine learning applications. Most approaches for this problem rely on pre-computed dataset meta-features and landmarking performances to capture the salient topology of the datasets and those topologies that the algorithms attend to. Landmarking usually exploits cheap algorithms not necessarily in the pool of candidate algorithms to get inexpensive approximations of the topology. While somewhat indicative, hand-crafted dataset meta-features and landmarks are likely insufficient descriptors, strongly depending on the alignment of the topologies that the landmarks and the candidate algorithms search for. We propose IMFAS, a method to exploit multi-fidelity landmarking information directly from the candidate algorithms in the form of non-parametrically non-myopic meta-learned learning curves via LSTMs in a few-shot setting during testing. Using this mechanism, IMFAS jointly learns the topology of the datasets and the inductive biases of the candidate algorithms, without the need to expensively train them to convergence. Our approach produces informative landmarks, easily enriched by arbitrary meta-features at a low computational cost, capable of producing the desired ranking using cheaper fidelities. We additionally show that IMFAS is able to beat Successive Halving with at most 50% of the fidelity sequence during test time.

Niclas Kannengießer, Niklas Hasebrook, Felix Morsbach et al.

Programmatic hyperparameter optimization (HPO) methods, such as Bayesian optimization and evolutionary algorithms, are highly sample-efficient in identifying optimal hyperparameter configurations for machine learning (ML) models. However, practitioners frequently use less efficient methods, such as grid search, which can lead to under-optimized models. We suspect this behavior is driven by a range of practitioner-specific motives. Practitioner motives, however, still need to be clarified to enhance user-centered development of HPO tools. To uncover practitioner motives to use different HPO methods, we conducted 20 semi-structured interviews and an online survey with 49 ML experts. By presenting main goals (e.g., increase ML model understanding) and contextual factors affecting practitioners' selection of HPO methods (e.g., available computer resources), this study offers a conceptual foundation to better understand why practitioners use different HPO methods, supporting development of more user-centered and context-adaptive HPO tools in automated ML.

Joseph Giovanelli, Alexander Tornede, Tanja Tornede et al.

Hyperparameter optimization (HPO) is important to leverage the full potential of machine learning (ML). In practice, users are often interested in multi-objective (MO) problems, i.e., optimizing potentially conflicting objectives, like accuracy and energy consumption. To tackle this, the vast majority of MO-ML algorithms return a Pareto front of non-dominated machine learning models to the user. Optimizing the hyperparameters of such algorithms is non-trivial as evaluating a hyperparameter configuration entails evaluating the quality of the resulting Pareto front. In literature, there are known indicators that assess the quality of a Pareto front (e.g., hypervolume, R2) by quantifying different properties (e.g., volume, proximity to a reference point). However, choosing the indicator that leads to the desired Pareto front might be a hard task for a user. In this paper, we propose a human-centered interactive HPO approach tailored towards multi-objective ML leveraging preference learning to extract desiderata from users that guide the optimization. Instead of relying on the user guessing the most suitable indicator for their needs, our approach automatically learns an appropriate indicator. Concretely, we leverage pairwise comparisons of distinct Pareto fronts to learn such an appropriate quality indicator. Then, we optimize the hyperparameters of the underlying MO-ML algorithm towards this learned indicator using a state-of-the-art HPO approach. In an experimental study targeting the environmental impact of ML, we demonstrate that our approach leads to substantially better Pareto fronts compared to optimizing based on a wrong indicator pre-selected by the user, and performs comparable in the case of an advanced user knowing which indicator to pick.

Theresa Eimer, Lennart Schäpermeier, André Biedenkapp et al.

Empirical research on meta-algorithmics, such as algorithm selection, configuration, and scheduling, often relies on extensive and thus computationally expensive experiments. With the large degree of freedom we have over our experimental setup and design comes a plethora of possible error sources that threaten the scalability and validity of our scientific insights. Best practices for meta-algorithmic research exist, but they are scattered between different publications and fields, and continue to evolve separately from each other. In this report, we collect good practices for empirical meta-algorithmic research across the subfields of the COSEAL community, encompassing the entire experimental cycle: from formulating research questions and selecting an experimental design, to executing experiments, and ultimately, analyzing and presenting results impartially. It establishes the current state-of-the-art practices within meta-algorithmic research and serves as a guideline to both new researchers and practitioners in meta-algorithmic fields.

Daphne Theodorakopoulos, Marcel Wever, Marius Lindauer

Choosing a suitable ML model is a complex task that can depend on several objectives, e.g., accuracy, fairness, or energy consumption. In practice, this requires trading off multiple, often competing, objectives through multi-objective optimization (MOO). However, existing MOO methods typically treat all hyperparameters as equally important, disregarding that hyperparameter importance (HPI) can vary significantly across objectives. We propose a novel dynamic optimization approach that prioritizes the most influential hyperparameters based on varying objective trade-offs during the search, thereby accelerating empirical convergence. We advance prior work on HPI for MOO from post-analysis to direct, dynamic integration within the optimization, using the recent HPI method HyperSHAP. For this, we leverage the objective weightings naturally produced by the MOO algorithm ParEGO and reduce the configuration space by fixing the unimportant hyperparameters, allowing the search to focus on the important ones. Eventually, we evaluate our method on diverse tasks from PyMOO and YAHPO-Gym. For HPO, integrating HPI yields up to 24% improvement in final Pareto front quality, while on synthetic data, integrating HPI achieves 2x better final results.

Sarah Segel, Helena Graf, Edward Bergman et al.

Hyperparameter optimization (HPO), as a central paradigm of AutoML, is crucial for leveraging the full potential of machine learning (ML) models; yet its complexity poses challenges in understanding and debugging the optimization process. We present DeepCAVE, a tool for interactive visualization and analysis, providing insights into HPO. Through an interactive dashboard, researchers, data scientists, and ML engineers can explore various aspects of the HPO process and identify issues, untouched potentials, and new insights about the ML model being tuned. By empowering users with actionable insights, DeepCAVE contributes to the interpretability of HPO and ML on a design level and aims to foster the development of more robust and efficient methodologies in the future.

Lukas Fehring, Marcel Wever, Maximilian Spliethöver et al.

Hyperparameter optimization (HPO), for example, based on Bayesian optimization (BO), supports users in designing models well-suited for a given dataset. HPO has proven its effectiveness on several applications, ranging from classical machine learning for tabular data to deep neural networks for computer vision and transformers for natural language processing. However, HPO still sometimes lacks acceptance by machine learning experts due to its black-box nature and limited user control. Addressing this, first approaches have been proposed to initialize BO methods with expert knowledge. However, these approaches do not allow for online steering during the optimization process. In this paper, we introduce a novel method that enables repeated interventions to steer BO via user input, specifying expert knowledge and user preferences at runtime of the HPO process in the form of prior distributions. To this end, we generalize an existing method, $π$BO, preserving theoretical guarantees. We also introduce a misleading prior detection scheme, which allows protection against harmful user inputs. In our experimental evaluation, we demonstrate that our method can effectively incorporate multiple priors, leveraging informative priors, whereas misleading priors are reliably rejected or overcome. Thereby, we achieve competitiveness to unperturbed BO.

Difan Deng, Andreas Bentzen Winje, Lukas Fehring et al.

The quadratic computational complexity of softmax transformers has become a bottleneck in long-context scenarios. In contrast, linear attention model families provide a promising direction towards a more efficient sequential model. These linear attention models compress past KV values into a single hidden state, thereby efficiently reducing complexity during both training and inference. However, their expressivity remains limited by the size of their hidden state. Previous work proposed interleaving softmax and linear attention layers to reduce computational complexity while preserving expressivity. Nevertheless, the efficiency of these models remains bottlenecked by their softmax attention layers. In this paper, we propose Neural Attention Search Linear (NAtS-L), a framework that applies both linear attention and softmax attention operations within the same layer on different tokens. NAtS-L automatically determines whether a token can be handled by a linear attention model, i.e., tokens that have only short-term impact and can be encoded into fixed-size hidden states, or require softmax attention, i.e., tokens that contain information related to long-term retrieval and need to be preserved for future queries. By searching for optimal Gated DeltaNet and softmax attention combinations across tokens, we show that NAtS-L provides a strong yet efficient token-level hybrid architecture.

Jannis Becktepe, Leona Hennig, Steffen Oeltze-Jafra et al.

Medical Image Segmentation (MIS) includes diverse tasks, from bone to organ segmentation, each with its own challenges in finding the best segmentation model. The state-of-the-art AutoML-related MIS-framework nnU-Net automates many aspects of model configuration but remains constrained by fixed hyperparameters and heuristic design choices. As a full-AutoML framework for MIS, we propose Auto-nnU-Net, a novel nnU-Net variant enabling hyperparameter optimization (HPO), neural architecture search (NAS), and hierarchical NAS (HNAS). Additionally, we propose Regularized PriorBand to balance model accuracy with the computational resources required for training, addressing the resource constraints often faced in real-world medical settings that limit the feasibility of extensive training procedures. We evaluate our approach across diverse MIS datasets from the well-established Medical Segmentation Decathlon, analyzing the impact of AutoML techniques on segmentation performance, computational efficiency, and model design choices. The results demonstrate that our AutoML approach substantially improves the segmentation performance of nnU-Net on 6 out of 10 datasets and is on par on the other datasets while maintaining practical resource requirements. Our code is available at https://github.com/automl/AutoNNUnet.

Jan Malte Töpperwien, Aditya Mohan, Marius Lindauer

Hyperparameter sensitivity in Deep Reinforcement Learning (RL) is often accepted as unavoidable. However, it remains unclear whether it is intrinsic to the RL problem or exacerbated by specific training mechanisms. We investigate this question in offline goal-conditioned RL, where data distributions are fixed, and non-stationarity can be explicitly controlled via scheduled shifts in data quality. Additionally, we study varying data qualities under both stationary and non-stationary regimes, and cover two representative algorithms: HIQL (bootstrapped TD-learning) and QRL (quasimetric representation learning). Overall, we observe substantially greater robustness to changes in hyperparameter configurations than commonly reported for online RL, even under controlled non-stationarity. Once modest expert data is present ($\approx$ 20\%), QRL maintains broad, stable near-optimal regions, while HIQL exhibits sharp optima that drift significantly across training phases. To explain this divergence, we introduce an inter-goal gradient alignment diagnostic. We find that bootstrapped objectives exhibit stronger destructive gradient interference, which coincides directly with hyperparameter sensitivity. These results suggest that high sensitivity to changes in hyperparameter configurations during training is not inevitable in RL, but is amplified by the dynamics of bootstrapping, offering a pathway toward more robust algorithmic objective design.

Dennis Jabs, Aditya Mohan, Marius Lindauer

Deep Reinforcement Learning (RL) agents often learn policies that achieve the same episodic return yet behave very differently, due to a combination of environmental (random transitions, initial conditions, reward noise) and algorithmic (minibatch selection, exploration noise) factors. In continuous control tasks, even small parameter shifts can produce unstable gaits, complicating both algorithm comparison and real-world transfer. Previous work has shown that such instability arises when policy updates traverse noisy neighborhoods and that the spread of post-update return distribution $R(θ)$, obtained by repeatedly sampling minibatches, updating $θ$, and measuring final returns, is a useful indicator of this noise. Although explicitly constraining the policy to maintain a narrow $R(θ)$ can improve stability, directly estimating $R(θ)$ is computationally expensive in high-dimensional settings. We propose an alternative that takes advantage of environmental stochasticity to mitigate update-induced variability. Specifically, we model state-action return distribution through a distributional critic and then bias the advantage function of PPO using higher-order moments (skewness and kurtosis) of this distribution. By penalizing extreme tail behaviors, our method discourages policies from entering parameter regimes prone to instability. We hypothesize that in environments where post-update critic values align poorly with post-update returns, standard PPO struggles to produce a narrow $R(θ)$. In such cases, our moment-based correction narrows $R(θ)$, improving stability by up to 75% in Walker2D, while preserving comparable evaluation returns.

Mohammad Loni, Aditya Mohan, Mehdi Asadi et al.

Sparse Neural Networks (SNNs) can potentially demonstrate similar performance to their dense counterparts while saving significant energy and memory at inference. However, the accuracy drop incurred by SNNs, especially at high pruning ratios, can be an issue in critical deployment conditions. While recent works mitigate this issue through sophisticated pruning techniques, we shift our focus to an overlooked factor: hyperparameters and activation functions. Our analyses have shown that the accuracy drop can additionally be attributed to (i) Using ReLU as the default choice for activation functions unanimously, and (ii) Fine-tuning SNNs with the same hyperparameters as dense counterparts. Thus, we focus on learning a novel way to tune activation functions for sparse networks and combining these with a separate hyperparameter optimization (HPO) regime for sparse networks. By conducting experiments on popular DNN models (LeNet-5, VGG-16, ResNet-18, and EfficientNet-B0) trained on MNIST, CIFAR-10, and ImageNet-16 datasets, we show that the novel combination of these two approaches, dubbed Sparse Activation Function Search, short: SAFS, results in up to 15.53%, 8.88%, and 6.33% absolute improvement in the accuracy for LeNet-5, VGG-16, and ResNet-18 over the default training protocols, especially at high pruning ratios. Our code can be found at https://github.com/automl/SAFS

Zhengying Liu, Adrien Pavao, Zhen Xu et al.

This paper reports the results and post-challenge analyses of ChaLearn's AutoDL challenge series, which helped sorting out a profusion of AutoML solutions for Deep Learning (DL) that had been introduced in a variety of settings, but lacked fair comparisons. All input data modalities (time series, images, videos, text, tabular) were formatted as tensors and all tasks were multi-label classification problems. Code submissions were executed on hidden tasks, with limited time and computational resources, pushing solutions that get results quickly. In this setting, DL methods dominated, though popular Neural Architecture Search (NAS) was impractical. Solutions relied on fine-tuned pre-trained networks, with architectures matching data modality. Post-challenge tests did not reveal improvements beyond the imposed time limit. While no component is particularly original or novel, a high level modular organization emerged featuring a "meta-learner", "data ingestor", "model selector", "model/learner", and "evaluator". This modularity enabled ablation studies, which revealed the importance of (off-platform) meta-learning, ensembling, and efficient data management. Experiments on heterogeneous module combinations further confirm the (local) optimality of the winning solutions. Our challenge legacy includes an ever-lasting benchmark (http://autodl.chalearn.org), the open-sourced code of the winners, and a free "AutoDL self-service".

Carolin Benjamins, Theresa Eimer, Frederik Schubert et al.

While Reinforcement Learning has made great strides towards solving ever more complicated tasks, many algorithms are still brittle to even slight changes in their environment. This is a limiting factor for real-world applications of RL. Although the research community continuously aims at improving both robustness and generalization of RL algorithms, unfortunately it still lacks an open-source set of well-defined benchmark problems based on a consistent theoretical framework, which allows comparing different approaches in a fair, reliable and reproducibleway. To fill this gap, we propose CARL, a collection of well-known RL environments extended to contextual RL problems to study generalization. We show the urgent need of such benchmarks by demonstrating that even simple toy environments become challenging for commonly used approaches if different contextual instances of this task have to be considered. Furthermore, CARL allows us to provide first evidence that disentangling representation learning of the states from the policy learning with the context facilitates better generalization. By providing variations of diverse benchmarks from classic control, physical simulations, games and a real-world application of RNA design, CARL will allow the community to derive many more such insights on a solid empirical foundation.

Marius Lindauer, Katharina Eggensperger, Matthias Feurer et al.

Algorithm parameters, in particular hyperparameters of machine learning algorithms, can substantially impact their performance. To support users in determining well-performing hyperparameter configurations for their algorithms, datasets and applications at hand, SMAC3 offers a robust and flexible framework for Bayesian Optimization, which can improve performance within a few evaluations. It offers several facades and pre-sets for typical use cases, such as optimizing hyperparameters, solving low dimensional continuous (artificial) global optimization problems and configuring algorithms to perform well across multiple problem instances. The SMAC3 package is available under a permissive BSD-license at https://github.com/automl/SMAC3.

Katharina Eggensperger, Philipp Müller, Neeratyoy Mallik et al.

To achieve peak predictive performance, hyperparameter optimization (HPO) is a crucial component of machine learning and its applications. Over the last years, the number of efficient algorithms and tools for HPO grew substantially. At the same time, the community is still lacking realistic, diverse, computationally cheap, and standardized benchmarks. This is especially the case for multi-fidelity HPO methods. To close this gap, we propose HPOBench, which includes 7 existing and 5 new benchmark families, with a total of more than 100 multi-fidelity benchmark problems. HPOBench allows to run this extendable set of multi-fidelity HPO benchmarks in a reproducible way by isolating and packaging the individual benchmarks in containers. It also provides surrogate and tabular benchmarks for computationally affordable yet statistically sound evaluations. To demonstrate HPOBench's broad compatibility with various optimization tools, as well as its usefulness, we conduct an exemplary large-scale study evaluating 13 optimizers from 6 optimization tools. We provide HPOBench here: https://github.com/automl/HPOBench.

Ludwig Bothmann, Sven Strickroth, Giuseppe Casalicchio et al.

Education should not be a privilege but a common good. It should be openly accessible to everyone, with as few barriers as possible; even more so for key technologies such as Machine Learning (ML) and Data Science (DS). Open Educational Resources (OER) are a crucial factor for greater educational equity. In this paper, we describe the specific requirements for OER in ML and DS and argue that it is especially important for these fields to make source files publicly available, leading to Open Source Educational Resources (OSER). We present our view on the collaborative development of OSER, the challenges this poses, and first steps towards their solutions. We outline how OSER can be used for blended learning scenarios and share our experiences in university education. Finally, we discuss additional challenges such as credit assignment or granting certificates.

Julia Guerrero-Viu, Sven Hauns, Sergio Izquierdo et al.

Neural architecture search (NAS) and hyperparameter optimization (HPO) make deep learning accessible to non-experts by automatically finding the architecture of the deep neural network to use and tuning the hyperparameters of the used training pipeline. While both NAS and HPO have been studied extensively in recent years, NAS methods typically assume fixed hyperparameters and vice versa - there exists little work on joint NAS + HPO. Furthermore, NAS has recently often been framed as a multi-objective optimization problem, in order to take, e.g., resource requirements into account. In this paper, we propose a set of methods that extend current approaches to jointly optimize neural architectures and hyperparameters with respect to multiple objectives. We hope that these methods will serve as simple baselines for future research on multi-objective joint NAS + HPO. To facilitate this, all our code is available at https://github.com/automl/multi-obj-baselines.

Melanie Schaller, Mathis Kruse, Antonio Ortega et al.

Addressing sensor drift is essential in industrial measurement systems, where precise data output is necessary for maintaining accuracy and reliability in monitoring processes, as it progressively degrades the performance of machine learning models over time. Our findings indicate that the standard cross-validation method used in existing model training overestimates performance by inadequately accounting for drift. This is primarily because typical cross-validation techniques allow data instances to appear in both training and testing sets, thereby distorting the accuracy of the predictive evaluation. As a result, these models are unable to precisely predict future drift effects, compromising their ability to generalize and adapt to evolving data conditions. This paper presents two solutions: (1) a novel sensor drift compensation learning paradigm for validating models, and (2) automated machine learning (AutoML) techniques to enhance classification performance and compensate sensor drift. By employing strategies such as data balancing, meta-learning, automated ensemble learning, hyperparameter optimization, feature selection, and boosting, our AutoML-DC (Drift Compensation) model significantly improves classification performance against sensor drift. AutoML-DC further adapts effectively to varying drift severities.

Daphne Theodorakopoulos, Frederic Stahl, Marius Lindauer

Hyperparameter optimization plays a pivotal role in enhancing the predictive performance and generalization capabilities of ML models. However, in many applications, we do not only care about predictive performance but also about additional objectives such as inference time, memory, or energy consumption. In such multi-objective scenarios, determining the importance of hyperparameters poses a significant challenge due to the complex interplay between the conflicting objectives. In this paper, we propose the first method for assessing the importance of hyperparameters in multi-objective hyperparameter optimization. Our approach leverages surrogate-based hyperparameter importance measures, i.e., fANOVA and ablation paths, to provide insights into the impact of hyperparameters on the optimization objectives. Specifically, we compute the a-priori scalarization of the objectives and determine the importance of the hyperparameters for different objective tradeoffs. Through extensive empirical evaluations on diverse benchmark datasets with three different objective pairs, each combined with accuracy, namely time, demographic parity loss, and energy consumption, we demonstrate the effectiveness and robustness of our proposed method. Our findings not only offer valuable guidance for hyperparameter tuning in multi-objective optimization tasks but also contribute to advancing the understanding of hyperparameter importance in complex optimization scenarios.

Leona Hennig, Tanja Tornede, Marius Lindauer

Deep Learning (DL) has advanced various fields by extracting complex patterns from large datasets. However, the computational demands of DL models pose environmental and resource challenges. Deep shift neural networks (DSNNs) offer a solution by leveraging shift operations to reduce computational complexity at inference. Following the insights from standard DNNs, we are interested in leveraging the full potential of DSNNs by means of AutoML techniques. We study the impact of hyperparameter optimization (HPO) to maximize DSNN performance while minimizing resource consumption. Since this combines multi-objective (MO) optimization with accuracy and energy consumption as potentially complementary objectives, we propose to combine state-of-the-art multi-fidelity (MF) HPO with multi-objective optimization. Experimental results demonstrate the effectiveness of our approach, resulting in models with over 80\% in accuracy and low computational cost. Overall, our method accelerates efficient model development while enabling sustainable AI applications.

Marc-André Zöller, Marius Lindauer, Marco F. Huber

In today's data-driven landscape, time series forecasting is pivotal in decision-making across various sectors. Yet, the proliferation of more diverse time series data, coupled with the expanding landscape of available forecasting methods, poses significant challenges for forecasters. To meet the growing demand for efficient forecasting, we introduce auto-sktime, a novel framework for automated time series forecasting. The proposed framework uses the power of automated machine learning (AutoML) techniques to automate the creation of the entire forecasting pipeline. The framework employs Bayesian optimization, to automatically construct pipelines from statistical, machine learning (ML) and deep neural network (DNN) models. Furthermore, we propose three essential improvements to adapt AutoML to time series data. First, pipeline templates to account for the different supported forecasting models. Second, a novel warm-starting technique to start the optimization from prior optimization runs. Third, we adapt multi-fidelity optimizations to make them applicable to a search space containing statistical, ML and DNN models. Experimental results on 64 diverse real-world time series datasets demonstrate the effectiveness and efficiency of the framework, outperforming traditional methods while requiring minimal human involvement.

Micha Henheik, Theresa Eimer, Marius Lindauer

The learning rate is one of the most important hyperparameters in deep learning, and how to control it is an active area within both AutoML and deep learning research. Approaches for learning rate control span from classic optimization to online scheduling based on gradient statistics. This paper compares paradigms to assess the current state of learning rate control. We find that methods from multi-fidelity hyperparameter optimization, fixed-hyperparameter schedules, and hyperparameter-free learning often perform very well on selected deep learning tasks but are not reliable across settings. This highlights the need for algorithm selection methods in learning rate control, which have been neglected so far by both the AutoML and deep learning communities. We also observe a trend of hyperparameter optimization approaches becoming less effective as models and tasks grow in complexity, even when combined with multi-fidelity approaches for more expensive model trainings. A focus on more relevant test tasks and new promising directions like finetunable methods and meta-learning will enable the AutoML community to significantly strengthen its impact on this crucial factor in deep learning.

Yannik Mahlau, Yannick Augenstein, Tyler W. Hughes et al.

Inverse design, particularly geometric shape optimization, provides a systematic approach for developing high-performance nanophotonic devices. While numerous optimization algorithms exist, previous global approaches exhibit slow convergence and conversely local search strategies frequently become trapped in local optima. To address the limitations inherent to both local and global approaches, we introduce BONNI: Bayesian optimization through neural network ensemble surrogates with interior point optimization. It augments global optimization with an efficient incorporation of gradient information to determine optimal sampling points. This capability allows BONNI to circumvent the local optima found in many nanophotonic applications, while capitalizing on the efficiency of gradient-based optimization. We demonstrate BONNI's capabilities in the design of a distributed Bragg reflector as well as a dual-layer grating coupler through an exhaustive comparison against other optimization algorithms commonly used in literature. Using BONNI, we were able to design a 10-layer distributed Bragg reflector with only 4.5% mean spectral error, compared to the previously reported results of 7.8% error with 16 layers. Further designs of a broadband waveguide taper and photonic crystal waveguide transition validate the capabilities of BONNI.

Lukas Fehring, Marius Lindauer, Theresa Eimer

While increasingly large models have revolutionized much of the machine learning landscape, training even mid-sized networks for Reinforcement Learning (RL) is still proving to be a struggle. This, however, severely limits the complexity of policies we are able to learn. To enable increased network capacity while maintaining network trainability, we propose GrowNN, a simple yet effective method that utilizes progressive network growth during training. We start training a small network to learn an initial policy. Then we add layers without changing the encoded function. Subsequent updates can utilize the added layers to learn a more expressive policy, adding capacity as the policy's complexity increases. GrowNN can be seamlessly integrated into most existing RL agents. Our experiments on MiniHack and Mujoco show improved agent performance, with incrementally GrowNN-deeper networks outperforming their respective static counterparts of the same size by up to 48% on MiniHack Room and 72% on Ant.

Nick Kocher, Christian Wassermann, Leona Hennig et al.

Neural Architecture Search (NAS) accelerates progress in deep learning through systematic refinement of model architectures. The downside is increasingly large energy consumption during the search process. Surrogate-based benchmarking mitigates the cost of full training by querying a pre-trained surrogate to obtain an estimate for the quality of the model. Specifically, energy-aware benchmarking aims to make it possible for NAS to favourably trade off model energy consumption against accuracy. Towards this end, we propose three design principles for such energy-aware benchmarks: (i) reliable power measurements, (ii) a wide range of GPU usage, and (iii) holistic cost reporting. We analyse EA-HAS-Bench based on these principles and find that the choice of GPU measurement API has a large impact on the quality of results. Using the Nvidia System Management Interface (SMI) on top of its underlying library influences the sampling rate during the initial data collection, returning faulty low-power estimations. This results in poor correlation with accurate measurements obtained from an external power meter. With this study, we bring to attention several key considerations when performing energy-aware surrogate-based benchmarking and derive first guidelines that can help design novel benchmarks. We show a narrow usage range of the four GPUs attached to our device, ranging from 146 W to 305 W in a single-GPU setting, and narrowing down even further when using all four GPUs. To improve holistic energy reporting, we propose calibration experiments over assumptions made in popular tools, such as Code Carbon, thus achieving reductions in the maximum inaccuracy from 10.3 % to 8.9 % without and to 6.6 % with prior estimation of the expected load on the device.

Difan Deng, Marius Lindauer

We present Neural Attention Search (NAtS), a framework that automatically evaluates the importance of each token within a sequence and determines if the corresponding token can be dropped after several steps. This approach can efficiently reduce the KV cache sizes required by transformer-based models during inference and thus reduce inference costs. In this paper, we design a search space that contains three token types: (i) Global Tokens will be preserved and queried by all the following tokens. (ii) Local Tokens survive until the next global token appears. (iii) Sliding Window Tokens have an impact on the inference of a fixed size of the next following tokens. Similar to the One-Shot Neural Architecture Search approach, this token-type information can be learned jointly with the architecture weights via a learnable attention mask. Experiments on both training a new transformer from scratch and fine-tuning existing large language models show that NAtS can efficiently reduce the KV cache size required for the models while maintaining the models' performance.

Marcel Wever, Maximilian Muschalik, Fabian Fumagalli et al.

Hyperparameter optimization (HPO) is a crucial step in achieving strong predictive performance. Yet, the impact of individual hyperparameters on model generalization is highly context-dependent, prohibiting a one-size-fits-all solution and requiring opaque HPO methods to find optimal configurations. However, the black-box nature of most HPO methods undermines user trust and discourages adoption. To address this, we propose a game-theoretic explainability framework for HPO based on Shapley values and interactions. Our approach provides an additive decomposition of a performance measure across hyperparameters, enabling local and global explanations of hyperparameters' contributions and their interactions. The framework, named HyperSHAP, offers insights into ablation studies, the tunability of learning algorithms, and optimizer behavior across different hyperparameter spaces. We demonstrate HyperSHAP's capabilities on various HPO benchmarks to analyze the interaction structure of the corresponding HPO problems, demonstrating its broad applicability and actionable insights for improving HPO.

Difan Deng, Marius Lindauer

The rapid development of time series forecasting research has brought many deep learning-based modules in this field. However, despite the increasing amount of new forecasting architectures, it is still unclear if we have leveraged the full potential of these existing modules within a properly designed architecture. In this work, we propose a novel hierarchical neural architecture search approach for time series forecasting tasks. With the design of a hierarchical search space, we incorporate many architecture types designed for forecasting tasks and allow for the efficient combination of different forecasting architecture modules. Results on long-term-time-series-forecasting tasks show that our approach can search for lightweight high-performing forecasting architectures across different forecasting tasks.

Marius Lindauer, Florian Karl, Anne Klier et al.

Automated machine learning (AutoML) was formed around the fundamental objectives of automatically and efficiently configuring machine learning (ML) workflows, aiding the research of new ML algorithms, and contributing to the democratization of ML by making it accessible to a broader audience. Over the past decade, commendable achievements in AutoML have primarily focused on optimizing predictive performance. This focused progress, while substantial, raises questions about how well AutoML has met its broader, original goals. In this position paper, we argue that a key to unlocking AutoML's full potential lies in addressing the currently underexplored aspect of user interaction with AutoML systems, including their diverse roles, expectations, and expertise. We envision a more human-centered approach in future AutoML research, promoting the collaborative design of ML systems that tightly integrates the complementary strengths of human expertise and AutoML methodologies.