Automated machine learning (AutoML) algorithms have grown in popularity due to their high performance and flexibility to adapt to different problems and data sets. With the increasing number of AutoML algorithms, deciding which would best suit a given problem becomes increasingly more work. Therefore, it is essential to use complex and challenging benchmarks which would be able to differentiate the AutoML algorithms from each other. This paper compares the performance of four different AutoML algorithms: Tree-based Pipeline Optimization Tool (TPOT), Auto-Sklearn, Auto-Sklearn 2, and H2O AutoML. We use the Diverse and Generative ML benchmark (DIGEN), a diverse set of synthetic datasets derived from generative functions designed to highlight the strengths and weaknesses of the performance of common machine learning algorithms. We confirm that AutoML can identify pipelines that perform well on all included datasets. Most AutoML algorithms performed similarly; however, there were some differences depending on the specific dataset and metric used.
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 na\"ive 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.
As a result of the ever increasing complexity of configuring and fine-tuning machine learning models, the field of automated machine learning (AutoML) has emerged over the past decade. However, software implementations like Auto-WEKA and Auto-sklearn typically focus on classical machine learning (ML) tasks such as classification and regression. Our work can be seen as the first attempt at offering a single AutoML framework for most problem settings that fall under the umbrella of multi-target prediction, which includes popular ML settings such as multi-label classification, multivariate regression, multi-task learning, dyadic prediction, matrix completion, and zero-shot learning. Automated problem selection and model configuration are achieved by extending DeepMTP, a general deep learning framework for MTP problem settings, with popular hyperparameter optimization (HPO) methods. Our extensive benchmarking across different datasets and MTP problem settings identifies cases where specific HPO methods outperform others.
Almonds are one of the most lucrative products of California, but are also among the most sensitive to climate change. In order to better understand the relationship between climatic factors and almond yield, an automated machine learning framework is used to build a collection of machine learning models. The prediction skill is assessed using historical records. Future projections are derived using 17 downscaled climate outputs. The ensemble mean projection displays almond yield changes under two different climate scenarios, along with two technology development scenarios, where the role of technology development is highlighted. The mean projections and distributions provide insightful results to stakeholders and can be utilized by policymakers for climate adaptation.
With most technical fields, there exists a delay between fundamental academic research and practical industrial uptake. Whilst some sciences have robust and well-established processes for commercialisation, such as the pharmaceutical practice of regimented drug trials, other fields face transitory periods in which fundamental academic advancements diffuse gradually into the space of commerce and industry. For the still relatively young field of Automated/Autonomous Machine Learning (AutoML/AutonoML), that transitory period is under way, spurred on by a burgeoning interest from broader society. Yet, to date, little research has been undertaken to assess the current state of this dissemination and its uptake. Thus, this review makes two primary contributions to knowledge around this topic. Firstly, it provides the most up-to-date and comprehensive survey of existing AutoML tools, both open-source and commercial. Secondly, it motivates and outlines a framework for assessing whether an AutoML solution designed for real-world application is 'performant'; this framework extends beyond the limitations of typical academic criteria, considering a variety of stakeholder needs and the human-computer interactions required to service them. Thus, additionally supported by an extensive assessment and comparison of academic and commercial case-studies, this review evaluates mainstream engagement with AutoML in the early 2020s, identifying obstacles and opportunities for accelerating future uptake.
We study the problem of model selection in causal inference, specifically for conditional average treatment effect (CATE) estimation. Unlike machine learning, there is no perfect analogue of cross-validation for model selection as we do not observe the counterfactual potential outcomes. Towards this, a variety of surrogate metrics have been proposed for CATE model selection that use only observed data. However, we do not have a good understanding regarding their effectiveness due to limited comparisons in prior studies. We conduct an extensive empirical analysis to benchmark the surrogate model selection metrics introduced in the literature, as well as the novel ones introduced in this work. We ensure a fair comparison by tuning the hyperparameters associated with these metrics via AutoML, and provide more detailed trends by incorporating realistic datasets via generative modeling. Our analysis suggests novel model selection strategies based on careful hyperparameter selection of CATE estimators and causal ensembling.
Automated Machine Learning has grown very successful in automating the time-consuming, iterative tasks of machine learning model development. However, current methods struggle when the data is imbalanced. Since many real-world datasets are naturally imbalanced, and improper handling of this issue can lead to quite useless models, this issue should be handled carefully. This paper first introduces a new benchmark to study how different AutoML methods are affected by label imbalance. Second, we propose strategies to better deal with imbalance and integrate them into an existing AutoML framework. Finally, we present a systematic study which evaluates the impact of these strategies and find that their inclusion in AutoML systems significantly increases their robustness against label imbalance.
Despite the success of automated machine learning (AutoML), which aims to find the best design, including the architecture of deep networks and hyper-parameters, conventional AutoML methods are computationally expensive and hardly provide insights into the relations of different model design choices. To tackle the challenges, we propose FALCON, an efficient sample-based method to search for the optimal model design. Our key insight is to model the design space of possible model designs as a design graph, where the nodes represent design choices, and the edges denote design similarities. FALCON features 1) a task-agnostic module, which performs message passing on the design graph via a Graph Neural Network (GNN), and 2) a task-specific module, which conducts label propagation of the known model performance information on the design graph. Both modules are combined to predict the design performances in the design space, navigating the search direction. We conduct extensive experiments on 27 node and graph classification tasks from various application domains, and an image classification task on the CIFAR-10 dataset. We empirically show that FALCON can efficiently obtain the well-performing designs for each task using only 30 explored nodes. Specifically, FALCON has a comparable time cost with the one-shot approaches while achieving an average improvement of 3.3% compared with the best baselines.
This paper asks the intriguing question: is it possible to exploit neural architecture search (NAS) as a new attack vector to launch previously improbable attacks? Specifically, we present EVAS, a new attack that leverages NAS to find neural architectures with inherent backdoors and exploits such vulnerability using input-aware triggers. Compared with existing attacks, EVAS demonstrates many interesting properties: (i) it does not require polluting training data or perturbing model parameters; (ii) it is agnostic to downstream fine-tuning or even re-training from scratch; (iii) it naturally evades defenses that rely on inspecting model parameters or training data. With extensive evaluation on benchmark datasets, we show that EVAS features high evasiveness, transferability, and robustness, thereby expanding the adversary's design spectrum. We further characterize the mechanisms underlying EVAS, which are possibly explainable by architecture-level ``shortcuts'' that recognize trigger patterns. This work raises concerns about the current practice of NAS and points to potential directions to develop effective countermeasures.
Neural Architecture Search (NAS) has become a de facto approach in the recent trend of AutoML to design deep neural networks (DNNs). Efficient or near-zero-cost NAS proxies are further proposed to address the demanding computational issues of NAS, where each candidate architecture network only requires one iteration of backpropagation. The values obtained from the proxies are considered the predictions of architecture performance on downstream tasks. However, two significant drawbacks hinder the extended usage of Efficient NAS proxies. (1) Efficient proxies are not adaptive to various search spaces. (2) Efficient proxies are not extensible to multi-modality downstream tasks. Based on the observations, we design a Extensible proxy (Eproxy) that utilizes self-supervised, few-shot training (i.e., 10 iterations of backpropagation) which yields near-zero costs. The key component that makes Eproxy efficient is an untrainable convolution layer termed barrier layer that add the non-linearities to the optimization spaces so that the Eproxy can discriminate the performance of architectures in the early stage. Furthermore, to make Eproxy adaptive to different downstream tasks/search spaces, we propose a Discrete Proxy Search (DPS) to find the optimized training settings for Eproxy with only handful of benchmarked architectures on the target tasks. Our extensive experiments confirm the effectiveness of both Eproxy and Eproxy+DPS. Code is available at https://github.com/leeyeehoo/GenNAS-Zero.
In this paper, we propose multi-agent automated machine learning (MA2ML) with the aim to effectively handle joint optimization of modules in automated machine learning (AutoML). MA2ML takes each machine learning module, such as data augmentation (AUG), neural architecture search (NAS), or hyper-parameters (HPO), as an agent and the final performance as the reward, to formulate a multi-agent reinforcement learning problem. MA2ML explicitly assigns credit to each agent according to its marginal contribution to enhance cooperation among modules, and incorporates off-policy learning to improve search efficiency. Theoretically, MA2ML guarantees monotonic improvement of joint optimization. Extensive experiments show that MA2ML yields the state-of-the-art top-1 accuracy on ImageNet under constraints of computational cost, e.g., $79.7\%/80.5\%$ with FLOPs fewer than 600M/800M. Extensive ablation studies verify the benefits of credit assignment and off-policy learning of MA2ML.
Bayesian optimization (BO), which uses a Gaussian process (GP) as a surrogate to model its objective function, is popular for black-box optimization. However, due to the limitations of GPs, BO underperforms in some problems such as those with categorical, high-dimensional or image inputs. To this end, recent works have used the highly expressive neural networks (NNs) as the surrogate model and derived theoretical guarantees using the theory of neural tangent kernel (NTK). However, these works suffer from the limitations of the requirement to invert an extremely large parameter matrix and the restriction to the sequential (rather than batch) setting. To overcome these limitations, we introduce two algorithms based on the Thompson sampling (TS) policy named Sample-Then-Optimize Batch Neural TS (STO-BNTS) and STO-BNTS-Linear. To choose an input query, we only need to train an NN (resp. a linear model) and then choose the query by maximizing the trained NN (resp. linear model), which is equivalently sampled from the GP posterior with the NTK as the kernel function. As a result, our algorithms sidestep the need to invert the large parameter matrix yet still preserve the validity of the TS policy. Next, we derive regret upper bounds for our algorithms with batch evaluations, and use insights from batch BO and NTK to show that they are asymptotically no-regret under certain conditions. Finally, we verify their empirical effectiveness using practical AutoML and reinforcement learning experiments.
The challenge that climate change poses to humanity has spurred a rapidly developing field of artificial intelligence research focused on climate change applications. The climate change AI (CCAI) community works on a diverse, challenging set of problems which often involve physics-constrained ML or heterogeneous spatiotemporal data. It would be desirable to use automated machine learning (AutoML) techniques to automatically find high-performing architectures and hyperparameters for a given dataset. In this work, we benchmark popular AutoML libraries on three high-leverage CCAI applications: climate modeling, wind power forecasting, and catalyst discovery. We find that out-of-the-box AutoML libraries currently fail to meaningfully surpass the performance of human-designed CCAI models. However, we also identify a few key weaknesses, which stem from the fact that most AutoML techniques are tailored to computer vision and NLP applications. For example, while dozens of search spaces have been designed for image and language data, none have been designed for spatiotemporal data. Addressing these key weaknesses can lead to the discovery of novel architectures that yield substantial performance gains across numerous CCAI applications. Therefore, we present a call to action to the AutoML community, since there are a number of concrete, promising directions for future work in the space of AutoML for CCAI. We release our code and a list of resources at https://github.com/climate-change-automl/climate-change-automl.
Zero-cost proxies (ZC proxies) are a recent architecture performance prediction technique aiming to significantly speed up algorithms for neural architecture search (NAS). Recent work has shown that these techniques show great promise, but certain aspects, such as evaluating and exploiting their complementary strengths, are under-studied. In this work, we create NAS-Bench-Suite: we evaluate 13 ZC proxies across 28 tasks, creating by far the largest dataset (and unified codebase) for ZC proxies, enabling orders-of-magnitude faster experiments on ZC proxies, while avoiding confounding factors stemming from different implementations. To demonstrate the usefulness of NAS-Bench-Suite, we run a large-scale analysis of ZC proxies, including a bias analysis, and the first information-theoretic analysis which concludes that ZC proxies capture substantial complementary information. Motivated by these findings, we present a procedure to improve the performance of ZC proxies by reducing biases such as cell size, and we also show that incorporating all 13 ZC proxies into the surrogate models used by NAS algorithms can improve their predictive performance by up to 42%. Our code and datasets are available at https://github.com/automl/naslib/tree/zerocost.
In recent years, a large number of XAI (eXplainable Artificial Intelligence) solutions have been proposed to explain existing ML (Machine Learning) models or to create interpretable ML models. Evaluation measures have recently been proposed and it is now possible to compare these XAI solutions. However, selecting the most relevant XAI solution among all this diversity is still a tedious task, especially when meeting specific needs and constraints. In this paper, we propose AutoXAI, a framework that recommends the best XAI solution and its hyperparameters according to specific XAI evaluation metrics while considering the user's context (dataset, ML model, XAI needs and constraints). It adapts approaches from context-aware recommender systems and strategies of optimization and evaluation from AutoML (Automated Machine Learning). We apply AutoXAI to two use cases, and show that it recommends XAI solutions adapted to the user's needs with the best hyperparameters matching the user's constraints.
Convolution neural networks (CNNs) have good performance in low-complexity classification tasks such as acoustic scene classifications (ASCs). However, there are few studies on the relationship between the length of target speech and the size of the convolution kernels. In this paper, we combine Selective Kernel Network with Temporal-Convolution (TC-SKNet) to adjust the receptive field of convolution kernels to solve the problem of variable length of target voice while keeping low-complexity. GridMask is a data augmentation strategy by masking part of the raw data or feature area. It can enhance the generalization of the model as the role of dropout. In our experiments, the performance gain brought by GridMask is stronger than spectrum augmentation in ASCs. Finally, we adopt AutoML to search best structure of TC-SKNet and hyperparameters of GridMask for improving the classification performance. As a result, a peak accuracy of 59.87% TC-SKNet is equivalent to that of SOTA, but the parameters only use 20.9 K.
Efficient and automated design of optimizers plays a crucial role in full-stack AutoML systems. However, prior methods in optimizer search are often limited by their scalability, generability, or sample efficiency. With the goal of democratizing research and application of optimizer search, we present the first efficient, scalable and generalizable framework that can directly search on the tasks of interest. We first observe that optimizer updates are fundamentally mathematical expressions applied to the gradient. Inspired by the innate tree structure of the underlying math expressions, we re-arrange the space of optimizers into a super-tree, where each path encodes an optimizer. This way, optimizer search can be naturally formulated as a path-finding problem, allowing a variety of well-established tree traversal methods to be used as the search algorithm. We adopt an adaptation of the Monte Carlo method to tree search, equipped with rejection sampling and equivalent- form detection that leverage the characteristics of optimizer update rules to further boost the sample efficiency. We provide a diverse set of tasks to benchmark our algorithm and demonstrate that, with only 128 evaluations, the proposed framework can discover optimizers that surpass both human-designed counterparts and prior optimizer search methods.
Quantum computing can empower machine learning models by enabling kernel machines to leverage quantum kernels for representing similarity measures between data. Quantum kernels are able to capture relationships in the data that are not efficiently computable on classical devices. However, there is no straightforward method to engineer the optimal quantum kernel for each specific use case. We present an approach to this problem, which employs optimization techniques, similar to those used in neural architecture search and AutoML, to automatically find an optimal kernel in a heuristic manner. To this purpose we define an algorithm for constructing a quantum circuit implementing the similarity measure as a combinatorial object, which is evaluated based on a cost function and then iteratively modified using a meta-heuristic optimization technique. The cost function can encode many criteria ensuring favorable statistical properties of the candidate solution, such as the rank of the Dynamical Lie Algebra. Importantly, our approach is independent of the optimization technique employed. The results obtained by testing our approach on a high-energy physics problem demonstrate that, in the best-case scenario, we can either match or improve testing accuracy with respect to the manual design approach, showing the potential of our technique to deliver superior results with reduced effort.
Batch processes show several sources of variability, from raw materials' properties to initial and evolving conditions that change during the different events in the manufacturing process. In this chapter, we will illustrate with an industrial example how to use machine learning to reduce this apparent excess of data while maintaining the relevant information for process engineers. Two common use cases will be presented: 1) AutoML analysis to quickly find correlations in batch process data, and 2) trajectory analysis to monitor and identify anomalous batches leading to process control improvements.
With the wide spread of sensors and smart devices in recent years, the data generation speed of the Internet of Things (IoT) systems has increased dramatically. In IoT systems, massive volumes of data must be processed, transformed, and analyzed on a frequent basis to enable various IoT services and functionalities. Machine Learning (ML) approaches have shown their capacity for IoT data analytics. However, applying ML models to IoT data analytics tasks still faces many difficulties and challenges, specifically, effective model selection, design/tuning, and updating, which have brought massive demand for experienced data scientists. Additionally, the dynamic nature of IoT data may introduce concept drift issues, causing model performance degradation. To reduce human efforts, Automated Machine Learning (AutoML) has become a popular field that aims to automatically select, construct, tune, and update machine learning models to achieve the best performance on specified tasks. In this paper, we conduct a review of existing methods in the model selection, tuning, and updating procedures in the area of AutoML in order to identify and summarize the optimal solutions for every step of applying ML algorithms to IoT data analytics. To justify our findings and help industrial users and researchers better implement AutoML approaches, a case study of applying AutoML to IoT anomaly detection problems is conducted in this work. Lastly, we discuss and classify the challenges and research directions for this domain.