Randomized algorithms exploit stochasticity to reduce computational complexity. One important example is random feature regression (RFR) that accelerates Gaussian process regression (GPR). RFR approximates an unknown function with a random neural network whose hidden weights and biases are sampled from a probability distribution. Only the final output layer is fit to data. In randomized algorithms like RFR, the hyperparameters that characterize the sampling distribution greatly impact performance, yet are not directly accessible from samples. This makes optimization of hyperparameters via standard (gradient-based) optimization tools inapplicable. Inspired by Bayesian ideas from GPR, this paper introduces a random objective function that is tailored for hyperparameter tuning of vector-valued random features. The objective is minimized with ensemble Kalman inversion (EKI). EKI is a gradient-free particle-based optimizer that is scalable to high-dimensions and robust to randomness in objective functions. A numerical study showcases the new black-box methodology to learn hyperparameter distributions in several problems that are sensitive to the hyperparameter selection: two global sensitivity analyses, integrating a chaotic dynamical system, and solving a Bayesian inverse problem from atmospheric dynamics. The success of the proposed EKI-based algorithm for RFR suggests its potential for automated optimization of hyperparameters arising in other randomized algorithms.
Tabular data is prevalent in real-world machine learning applications, and new models for supervised learning of tabular data are frequently proposed. Comparative studies assessing the performance of models typically consist of model-centric evaluation setups with overly standardized data preprocessing. This paper demonstrates that such model-centric evaluations are biased, as real-world modeling pipelines often require dataset-specific preprocessing and feature engineering. Therefore, we propose a data-centric evaluation framework. We select 10 relevant datasets from Kaggle competitions and implement expert-level preprocessing pipelines for each dataset. We conduct experiments with different preprocessing pipelines and hyperparameter optimization (HPO) regimes to quantify the impact of model selection, HPO, feature engineering, and test-time adaptation. Our main findings are: 1. After dataset-specific feature engineering, model rankings change considerably, performance differences decrease, and the importance of model selection reduces. 2. Recent models, despite their measurable progress, still significantly benefit from manual feature engineering. This holds true for both tree-based models and neural networks. 3. While tabular data is typically considered static, samples are often collected over time, and adapting to distribution shifts can be important even in supposedly static data. These insights suggest that research efforts should be directed toward a data-centric perspective, acknowledging that tabular data requires feature engineering and often exhibits temporal characteristics. Our framework is available under: https://github.com/atschalz/dc_tabeval.
In this paper, we present the Fast Optimizer Benchmark (FOB), a tool designed for evaluating deep learning optimizers during their development. The benchmark supports tasks from multiple domains such as computer vision, natural language processing, and graph learning. The focus is on convenient usage, featuring human-readable YAML configurations, SLURM integration, and plotting utilities. FOB can be used together with existing hyperparameter optimization (HPO) tools as it handles training and resuming of runs. The modular design enables integration into custom pipelines, using it simply as a collection of tasks. We showcase an optimizer comparison as a usage example of our tool. FOB can be found on GitHub: https://github.com/automl/FOB.
When training deep learning models, the performance depends largely on the selected hyperparameters. However, hyperparameter optimization (HPO) is often one of the most expensive parts of model design. Classical HPO methods treat this as a black-box optimization problem. However, gray-box HPO methods, which incorporate more information about the setup, have emerged as a promising direction for more efficient optimization. For example, using intermediate loss evaluations to terminate bad selections. In this work, we propose an HPO method for neural networks using logged checkpoints of the trained weights to guide future hyperparameter selections. Our method, Forecasting Model Search (FMS), embeds weights into a Gaussian process deep kernel surrogate model, using a permutation-invariant graph metanetwork to be data-efficient with the logged network weights. To facilitate reproducibility and further research, we open-source our code at https://github.com/NVlabs/forecasting-model-search.
Adapters provide an efficient and lightweight mechanism for adapting trained transformer models to a variety of different tasks. However, they have often been found to be outperformed by other adaptation mechanisms, including low-rank adaptation. In this paper, we provide an in-depth study of adapters, their internal structure, as well as various implementation choices. We uncover pitfalls for using adapters and suggest a concrete, improved adapter architecture, called Adapter+, that not only outperforms previous adapter implementations but surpasses a number of other, more complex adaptation mechanisms in several challenging settings. Despite this, our suggested adapter is highly robust and, unlike previous work, requires little to no manual intervention when addressing a novel scenario. Adapter+ reaches state-of-the-art average accuracy on the VTAB benchmark, even without a per-task hyperparameter optimization.
Hyperparameter optimization is crucial for obtaining peak performance of machine learning models. The standard protocol evaluates various hyperparameter configurations using a resampling estimate of the generalization error to guide optimization and select a final hyperparameter configuration. Without much evidence, paired resampling splits, i.e., either a fixed train-validation split or a fixed cross-validation scheme, are often recommended. We show that, surprisingly, reshuffling the splits for every configuration often improves the final model's generalization performance on unseen data. Our theoretical analysis explains how reshuffling affects the asymptotic behavior of the validation loss surface and provides a bound on the expected regret in the limiting regime. This bound connects the potential benefits of reshuffling to the signal and noise characteristics of the underlying optimization problem. We confirm our theoretical results in a controlled simulation study and demonstrate the practical usefulness of reshuffling in a large-scale, realistic hyperparameter optimization experiment. While reshuffling leads to test performances that are competitive with using fixed splits, it drastically improves results for a single train-validation holdout protocol and can often make holdout become competitive with standard CV while being computationally cheaper.
To advance the circular economy (CE), it is crucial to gain insights into the evolution of public attention, cognitive pathways of the masses concerning circular products, and to identify primary concerns. To achieve this, we collected data from diverse platforms, including Twitter, Reddit, and The Guardian, and utilised three topic models to analyse the data. Given the performance of topic modelling may vary depending on hyperparameter settings, this research proposed a novel framework that integrates twin (single and multi-objective) hyperparameter optimisation for the CE. We conducted systematic experiments to ensure that topic models are set with appropriate hyperparameters under different constraints, providing valuable insights into the correlations between CE and public attention. In summary, our optimised model reveals that public remains concerned about the economic impacts of sustainability and circular practices, particularly regarding recyclable materials and environmentally sustainable technologies. The analysis shows that the CE has attracted significant attention on The Guardian, especially in topics related to sustainable development and environmental protection technologies, while discussions are comparatively less active on Twitter. These insights highlight the need for policymakers to implement targeted education programs, create incentives for businesses to adopt CE principles, and enforce more stringent waste management policies alongside improved recycling processes.
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.
Aequitas Flow is an open-source framework and toolkit for end-to-end Fair Machine Learning (ML) experimentation, and benchmarking in Python. This package fills integration gaps that exist in other fair ML packages. In addition to the existing audit capabilities in Aequitas, the Aequitas Flow module provides a pipeline for fairness-aware model training, hyperparameter optimization, and evaluation, enabling easy-to-use and rapid experiments and analysis of results. Aimed at ML practitioners and researchers, the framework offers implementations of methods, datasets, metrics, and standard interfaces for these components to improve extensibility. By facilitating the development of fair ML practices, Aequitas Flow hopes to enhance the incorporation of fairness concepts in AI systems making AI systems more robust and fair.
In this paper, we present a novel approach to accelerate the Bayesian inference process, focusing specifically on the nested sampling algorithms. Bayesian inference plays a crucial role in cosmological parameter estimation, providing a robust framework for extracting theoretical insights from observational data. However, its computational demands can be substantial, primarily due to the need for numerous likelihood function evaluations. Our proposed method utilizes the power of deep learning, employing feedforward neural networks to approximate the likelihood function dynamically during the Bayesian inference process. Unlike traditional approaches, our method trains neural networks on-the-fly using the current set of live points as training data, without the need for pre-training. This flexibility enables adaptation to various theoretical models and datasets. We perform simple hyperparameter optimization using genetic algorithms to suggest initial neural network architectures for learning each likelihood function. Once sufficient accuracy is achieved, the neural network replaces the original likelihood function. The implementation integrates with nested sampling algorithms and has been thoroughly evaluated using both simple cosmological dark energy models and diverse observational datasets. Additionally, we explore the potential of genetic algorithms for generating initial live points within nested sampling inference, opening up new avenues for enhancing the efficiency and effectiveness of Bayesian inference methods.
With the increasing computational costs associated with deep learning, automated hyperparameter optimization methods, strongly relying on black-box Bayesian optimization (BO), face limitations. Freeze-thaw BO offers a promising grey-box alternative, strategically allocating scarce resources incrementally to different configurations. However, the frequent surrogate model updates inherent to this approach pose challenges for existing methods, requiring retraining or fine-tuning their neural network surrogates online, introducing overhead, instability, and hyper-hyperparameters. In this work, we propose FT-PFN, a novel surrogate for Freeze-thaw style BO. FT-PFN is a prior-data fitted network (PFN) that leverages the transformers' in-context learning ability to efficiently and reliably do Bayesian learning curve extrapolation in a single forward pass. Our empirical analysis across three benchmark suites shows that the predictions made by FT-PFN are more accurate and 10-100 times faster than those of the deep Gaussian process and deep ensemble surrogates used in previous work. Furthermore, we show that, when combined with our novel acquisition mechanism (MFPI-random), the resulting in-context freeze-thaw BO method (ifBO), yields new state-of-the-art performance in the same three families of deep learning HPO benchmarks considered in prior work.
Hyperparameter optimization plays a key role in the machine learning domain. Its significance is especially pronounced in reinforcement learning (RL), where agents continuously interact with and adapt to their environments, requiring dynamic adjustments in their learning trajectories. To cater to this dynamicity, the Population-Based Training (PBT) was introduced, leveraging the collective intelligence of a population of agents learning simultaneously. However, PBT tends to favor high-performing agents, potentially neglecting the explorative potential of agents on the brink of significant advancements. To mitigate the limitations of PBT, we present the Generalized Population-Based Training (GPBT), a refined framework designed for enhanced granularity and flexibility in hyperparameter adaptation. Complementing GPBT, we further introduce Pairwise Learning (PL). Instead of merely focusing on elite agents, PL employs a comprehensive pairwise strategy to identify performance differentials and provide holistic guidance to underperforming agents. By integrating the capabilities of GPBT and PL, our approach significantly improves upon traditional PBT in terms of adaptability and computational efficiency. Rigorous empirical evaluations across a range of RL benchmarks confirm that our approach consistently outperforms not only the conventional PBT but also its Bayesian-optimized variant.
Pretraining language models on large text corpora is a common practice in natural language processing. Fine-tuning of these models is then performed to achieve the best results on a variety of tasks. In this paper, we investigate the problem of catastrophic forgetting in transformer neural networks and question the common practice of fine-tuning with a flat learning rate for the entire network in this context. We perform a hyperparameter optimization process to find learning rate distributions that are better than a flat learning rate. We combine the learning rate distributions thus found and show that they generalize to better performance with respect to the problem of catastrophic forgetting. We validate these learning rate distributions with a variety of NLP benchmarks from the GLUE dataset.
We study the problem of efficiently computing the derivative of the fixed-point of a parametric nondifferentiable contraction map. This problem has wide applications in machine learning, including hyperparameter optimization, meta-learning and data poisoning attacks. We analyze two popular approaches: iterative differentiation (ITD) and approximate implicit differentiation (AID). A key challenge behind the nonsmooth setting is that the chain rule does not hold anymore. We build upon the work by Bolte et al. (2022), who prove linear convergence of nonsmooth ITD under a piecewise Lipschitz smooth assumption. In the deterministic case, we provide a linear rate for AID and an improved linear rate for ITD which closely match the ones for the smooth setting. We further introduce NSID, a new stochastic method to compute the implicit derivative when the contraction map is defined as the composition of an outer map and an inner map which is accessible only through a stochastic unbiased estimator. We establish rates for the convergence of NSID, encompassing the best available rates in the smooth setting. We also present illustrative experiments confirming our analysis.
Feature augmentation from one-to-many relationship tables is a critical but challenging problem in ML model development. To augment good features, data scientists need to come up with SQL queries manually, which is time-consuming. Featuretools [1] is a widely used tool by the data science community to automatically augment the training data by extracting new features from relevant tables. It represents each feature as a group-by aggregation SQL query on relevant tables and can automatically generate these SQL queries. However, it does not include predicates in these queries, which significantly limits its application in many real-world scenarios. To overcome this limitation, we propose FEATAUG, a new feature augmentation framework that automatically extracts predicate-aware SQL queries from one-to-many relationship tables. This extension is not trivial because considering predicates will exponentially increase the number of candidate queries. As a result, the original Featuretools framework, which materializes all candidate queries, will not work and needs to be redesigned. We formally define the problem and model it as a hyperparameter optimization problem. We discuss how the Bayesian Optimization can be applied here and propose a novel warm-up strategy to optimize it. To make our algorithm more practical, we also study how to identify promising attribute combinations for predicates. We show that how the beam search idea can partially solve the problem and propose several techniques to further optimize it. Our experiments on four real-world datasets demonstrate that FeatAug extracts more effective features compared to Featuretools and other baselines. The code is open-sourced at https://github.com/sfu-db/FeatAug
Effectively representing heterogeneous tabular datasets for meta-learning purposes remains an open problem. Previous approaches rely on predefined meta-features, for example, statistical measures or landmarkers. The emergence of dataset encoders opens new possibilities for the extraction of meta-features because they do not involve any handmade design. Moreover, they are proven to generate dataset representations with desired spatial properties. In this research, we evaluate an encoder-based approach to one of the most established meta-tasks - warm-starting of the Bayesian Hyperparameter Optimization. To broaden our analysis we introduce a new approach for representation learning on tabular data based on [Tomoharu Iwata and Atsutoshi Kumagai. Meta-learning from Tasks with Heterogeneous Attribute Spaces. In Advances in Neural Information Processing Systems, 2020]. The validation on over 100 datasets from UCI and an independent metaMIMIC set of datasets highlights the nuanced challenges in representation learning. We show that general representations may not suffice for some meta-tasks where requirements are not explicitly considered during extraction.
Time series forecasting attempts to predict future events by analyzing past trends and patterns. Although well researched, certain critical aspects pertaining to the use of deep learning in time series forecasting remain ambiguous. Our research primarily focuses on examining the impact of specific hyperparameters related to time series, such as context length and validation strategy, on the performance of the state-of-the-art MLP model in time series forecasting. We have conducted a comprehensive series of experiments involving 4800 configurations per dataset across 20 time series forecasting datasets, and our findings demonstrate the importance of tuning these parameters. Furthermore, in this work, we introduce the largest metadataset for timeseries forecasting to date, named TSBench, comprising 97200 evaluations, which is a twentyfold increase compared to previous works in the field. Finally, we demonstrate the utility of the created metadataset on multi-fidelity hyperparameter optimization tasks.
Spiking Neural Networks (SNN). SNNs are based on a more biologically inspired approach than usual artificial neural networks. Such models are characterized by complex dynamics between neurons and spikes. These are very sensitive to the hyperparameters, making their optimization challenging. To tackle hyperparameter optimization of SNNs, we initially extended the signal loss issue of SNNs to what we call silent networks. These networks fail to emit enough spikes at their outputs due to mistuned hyperparameters or architecture. Generally, search spaces are heavily restrained, sometimes even discretized, to prevent the sampling of such networks. By defining an early stopping criterion detecting silent networks and by designing specific constraints, we were able to instantiate larger and more flexible search spaces. We applied a constrained Bayesian optimization technique, which was asynchronously parallelized, as the evaluation time of a SNN is highly stochastic. Large-scale experiments were carried-out on a multi-GPU Petascale architecture. By leveraging silent networks, results show an acceleration of the search, while maintaining good performances of both the optimization algorithm and the best solution obtained. We were able to apply our methodology to two popular training algorithms, known as spike timing dependent plasticity and surrogate gradient. Early detection allowed us to prevent worthless and costly computation, directing the search toward promising hyperparameter combinations. Our methodology could be applied to multi-objective problems, where the spiking activity is often minimized to reduce the energy consumption. In this scenario, it becomes essential to find the delicate frontier between low-spiking and silent networks. Finally, our approach may have implications for neural architecture search, particularly in defining suitable spiking architectures.
Automated machine learning (AutoML) is a collection of techniques designed to automate the machine learning development process. While traditional AutoML approaches have been successfully applied in several critical steps of model development (e.g. hyperparameter optimization), there lacks a AutoML system that automates the entire end-to-end model production workflow for computer vision. To fill this blank, we propose a novel request-to-model task, which involves understanding the user's natural language request and execute the entire workflow to output production-ready models. This empowers non-expert individuals to easily build task-specific models via a user-friendly language interface. To facilitate development and evaluation, we develop a new experimental platform called AutoMMLab and a new benchmark called LAMP for studying key components in the end-to-end request-to-model pipeline. Hyperparameter optimization (HPO) is one of the most important components for AutoML. Traditional approaches mostly rely on trial-and-error, leading to inefficient parameter search. To solve this problem, we propose a novel LLM-based HPO algorithm, called HPO-LLaMA. Equipped with extensive knowledge and experience in model hyperparameter tuning, HPO-LLaMA achieves significant improvement of HPO efficiency. Dataset and code are available at https://github.com/yang-ze-kang/AutoMMLab.
Manual parameter tuning of cyber-physical systems is a common practice, but it is labor-intensive. Bayesian Optimization (BO) offers an automated alternative, yet its black-box nature reduces trust and limits human-BO collaborative system tuning. Experts struggle to interpret BO recommendations due to the lack of explanations. This paper addresses the post-hoc BO explainability problem for cyber-physical systems. We introduce TNTRules (Tune-No-Tune Rules), a novel algorithm that provides both global and local explanations for BO recommendations. TNTRules generates actionable rules and visual graphs, identifying optimal solution bounds and ranges, as well as potential alternative solutions. Unlike existing explainable AI (XAI) methods, TNTRules is tailored specifically for BO, by encoding uncertainty via a variance pruning technique and hierarchical agglomerative clustering. A multi-objective optimization approach allows maximizing explanation quality. We evaluate TNTRules using established XAI metrics (Correctness, Completeness, and Compactness) and compare it against adapted baseline methods. The results demonstrate that TNTRules generates high-fidelity, compact, and complete explanations, significantly outperforming three baselines on 5 multi-objective testing functions and 2 hyperparameter tuning problems.