The field of automated machine learning (AutoML) introduces techniques that automate parts of the development of machine learning (ML) systems, accelerating the process and reducing barriers for novices. However, decisions derived from ML models can reproduce, amplify, or even introduce unfairness in our societies, causing harm to (groups of) individuals. In response, researchers have started to propose AutoML systems that jointly optimize fairness and predictive performance to mitigate fairness-related harm. However, fairness is a complex and inherently interdisciplinary subject, and solely posing it as an optimization problem can have adverse side effects. With this work, we aim to raise awareness among developers of AutoML systems about such limitations of fairness-aware AutoML, while also calling attention to the potential of AutoML as a tool for fairness research. We present a comprehensive overview of different ways in which fairness-related harm can arise and the ensuing implications for the design of fairness-aware AutoML. We conclude that while fairness cannot be automated, fairness-aware AutoML can play an important role in the toolbox of ML practitioners. We highlight several open technical challenges for future work in this direction. Additionally, we advocate for the creation of more user-centered assistive systems designed to tackle challenges encountered in fairness work
AutoML has demonstrated remarkable success in finding an effective neural architecture for a given machine learning task defined by a specific dataset and an evaluation metric. However, most present AutoML techniques consider each task independently from scratch, which requires exploring many architectures, leading to high computational cost. Here we propose AutoTransfer, an AutoML solution that improves search efficiency by transferring the prior architectural design knowledge to the novel task of interest. Our key innovation includes a task-model bank that captures the model performance over a diverse set of GNN architectures and tasks, and a computationally efficient task embedding that can accurately measure the similarity among different tasks. Based on the task-model bank and the task embeddings, we estimate the design priors of desirable models of the novel task, by aggregating a similarity-weighted sum of the top-K design distributions on tasks that are similar to the task of interest. The computed design priors can be used with any AutoML search algorithm. We evaluate AutoTransfer on six datasets in the graph machine learning domain. Experiments demonstrate that (i) our proposed task embedding can be computed efficiently, and that tasks with similar embeddings have similar best-performing architectures; (ii) AutoTransfer significantly improves search efficiency with the transferred design priors, reducing the number of explored architectures by an order of magnitude. Finally, we release GNN-Bank-101, a large-scale dataset of detailed GNN training information of 120,000 task-model combinations to facilitate and inspire future research.
In recent years, we have witnessed the growing interest from academia and industry in applying data science technologies to analyze large amounts of data. In this process, a myriad of artifacts (datasets, pipeline scripts, etc.) are created. However, there has been no systematic attempt to holistically collect and exploit all the knowledge and experiences that are implicitly contained in those artifacts. Instead, data scientists recover information and expertise from colleagues or learn via trial and error. Hence, this paper presents a scalable platform, KGLiDS, that employs machine learning and knowledge graph technologies to abstract and capture the semantics of data science artifacts and their connections. Based on this information, KGLiDS enables various downstream applications, such as data discovery and pipeline automation. Our comprehensive evaluation covers use cases in data discovery, data cleaning, transformation, and AutoML. It shows that KGLiDS is significantly faster with a lower memory footprint than the state-of-the-art systems while achieving comparable or better accuracy.
Automated machine learning (AutoML) seeks to build ML models with minimal human effort. While considerable research has been conducted in the area of AutoML in general, aiming to take humans out of the loop when building artificial intelligence (AI) applications, scant literature has focused on how AutoML works well in open-environment scenarios such as the process of training and updating large models, industrial supply chains or the industrial metaverse, where people often face open-loop problems during the search process: they must continuously collect data, update data and models, satisfy the requirements of the development and deployment environment, support massive devices, modify evaluation metrics, etc. Addressing the open-environment issue with pure data-driven approaches requires considerable data, computing resources, and effort from dedicated data engineers, making current AutoML systems and platforms inefficient and computationally intractable. Human-computer interaction is a practical and feasible way to tackle the problem of open-environment AI. In this paper, we introduce OmniForce, a human-centered AutoML (HAML) system that yields both human-assisted ML and ML-assisted human techniques, to put an AutoML system into practice and build adaptive AI in open-environment scenarios. Specifically, we present OmniForce in terms of ML version management; pipeline-driven development and deployment collaborations; a flexible search strategy framework; and widely provisioned and crowdsourced application algorithms, including large models. Furthermore, the (large) models constructed by OmniForce can be automatically turned into remote services in a few minutes; this process is dubbed model as a service (MaaS). Experimental results obtained in multiple search spaces and real-world use cases demonstrate the efficacy and efficiency of OmniForce.
Feature preprocessing, which transforms raw input features into numerical representations, is a crucial step in automated machine learning (AutoML) systems. However, the existing systems often have a very small search space for feature preprocessing with the same preprocessing pipeline applied to all the numerical features. This may result in sub-optimal performance since different datasets often have various feature characteristics, and features within a dataset may also have their own preprocessing preferences. To bridge this gap, we explore personalized preprocessing pipeline search, where the search algorithm is allowed to adopt a different preprocessing pipeline for each feature. This is a challenging task because the search space grows exponentially with more features. To tackle this challenge, we propose ClusterP3S, a novel framework for Personalized Preprocessing Pipeline Search via Clustering. The key idea is to learn feature clusters such that the search space can be significantly reduced by using the same preprocessing pipeline for the features within a cluster. To this end, we propose a hierarchical search strategy to jointly learn the clusters and search for the optimal pipelines, where the upper-level search optimizes the feature clustering to enable better pipelines built upon the clusters, and the lower-level search optimizes the pipeline given a specific cluster assignment. We instantiate this idea with a deep clustering network that is trained with reinforcement learning at the upper level, and random search at the lower level. Experiments on benchmark classification datasets demonstrate the effectiveness of enabling feature-wise preprocessing pipeline search.
ML platforms help enable intelligent data-driven applications and maintain them with limited engineering effort. Upon sufficiently broad adoption, such platforms reach economies of scale that bring greater component reuse while improving efficiency of system development and maintenance. For an end-to-end ML platform with broad adoption, scaling relies on pervasive ML automation and system integration to reach the quality we term self-serve that we define with ten requirements and six optional capabilities. With this in mind, we identify long-term goals for platform development, discuss related tradeoffs and future work. Our reasoning is illustrated on two commercially-deployed end-to-end ML platforms that host hundreds of real-time use cases -- one general-purpose and one specialized.
In this work we have extended AutoML inspired approaches to the exploration and optimization of neuromorphic architectures. Through the integration of a parallel asynchronous model-based search approach with a simulation framework to simulate spiking architectures, we are able to efficiently explore the configuration space of neuromorphic architectures and identify the subset of conditions leading to the highest performance in a targeted application. We have demonstrated this approach on an exemplar case of real time, on-chip learning application. Our results indicate that we can effectively use optimization approaches to optimize complex architectures, therefore providing a viable pathway towards application-driven codesign.
Automated machine learning (AutoML) is envisioned to make ML techniques accessible to ordinary users. Recent work has investigated the role of humans in enhancing AutoML functionality throughout a standard ML workflow. However, it is also critical to understand how users adopt existing AutoML solutions in complex, real-world settings from a holistic perspective. To fill this gap, this study conducted semi-structured interviews of AutoML users (N=19) focusing on understanding (1) the limitations of AutoML encountered by users in their real-world practices, (2) the strategies users adopt to cope with such limitations, and (3) how the limitations and workarounds impact their use of AutoML. Our findings reveal that users actively exercise user agency to overcome three major challenges arising from customizability, transparency, and privacy. Furthermore, users make cautious decisions about whether and how to apply AutoML on a case-by-case basis. Finally, we derive design implications for developing future AutoML solutions.
We present AutoDOViz, an interactive user interface for automated decision optimization (AutoDO) using reinforcement learning (RL). Decision optimization (DO) has classically being practiced by dedicated DO researchers where experts need to spend long periods of time fine tuning a solution through trial-and-error. AutoML pipeline search has sought to make it easier for a data scientist to find the best machine learning pipeline by leveraging automation to search and tune the solution. More recently, these advances have been applied to the domain of AutoDO, with a similar goal to find the best reinforcement learning pipeline through algorithm selection and parameter tuning. However, Decision Optimization requires significantly more complex problem specification when compared to an ML problem. AutoDOViz seeks to lower the barrier of entry for data scientists in problem specification for reinforcement learning problems, leverage the benefits of AutoDO algorithms for RL pipeline search and finally, create visualizations and policy insights in order to facilitate the typical interactive nature when communicating problem formulation and solution proposals between DO experts and domain experts. In this paper, we report our findings from semi-structured expert interviews with DO practitioners as well as business consultants, leading to design requirements for human-centered automation for DO with RL. We evaluate a system implementation with data scientists and find that they are significantly more open to engage in DO after using our proposed solution. AutoDOViz further increases trust in RL agent models and makes the automated training and evaluation process more comprehensible. As shown for other automation in ML tasks, we also conclude automation of RL for DO can benefit from user and vice-versa when the interface promotes human-in-the-loop.
Fine-tuning large-scale pretrained models has led to tremendous progress in well-studied modalities such as vision and NLP. However, similar gains have not been observed in many other modalities due to a lack of relevant pretrained models. In this work, we propose ORCA, a general cross-modal fine-tuning framework that extends the applicability of a single large-scale pretrained model to diverse modalities. ORCA adapts to a target task via an align-then-refine workflow: given the target input, ORCA first learns an embedding network that aligns the embedded feature distribution with the pretraining modality. The pretrained model is then fine-tuned on the embedded data to exploit the knowledge shared across modalities. Through extensive experiments, we show that ORCA obtains state-of-the-art results on 3 benchmarks containing over 60 datasets from 12 modalities, outperforming a wide range of hand-designed, AutoML, general-purpose, and task-specific methods. We highlight the importance of data alignment via a series of ablation studies and demonstrate ORCA's utility in data-limited regimes.
Machine learning (ML) models trained on data from potentially untrusted sources are vulnerable to poisoning. A small, maliciously crafted subset of the training inputs can cause the model to learn a "backdoor" task (e.g., misclassify inputs with a certain feature) in addition to its main task. Recent research proposed many hypothetical backdoor attacks whose efficacy heavily depends on the configuration and training hyperparameters of the target model. Given the variety of potential backdoor attacks, ML engineers who are not security experts have no way to measure how vulnerable their current training pipelines are, nor do they have a practical way to compare training configurations so as to pick the more resistant ones. Deploying a defense requires evaluating and choosing from among dozens of research papers and re-engineering the training pipeline. In this paper, we aim to provide ML engineers with pragmatic tools to audit the backdoor resistance of their training pipelines and to compare different training configurations, to help choose one that best balances accuracy and security. First, we propose a universal, attack-agnostic resistance metric based on the minimum number of training inputs that must be compromised before the model learns any backdoor. Second, we design, implement, and evaluate Mithridates a multi-stage approach that integrates backdoor resistance into the training-configuration search. ML developers already rely on hyperparameter search to find configurations that maximize the model's accuracy. Mithridates extends this standard tool to balance accuracy and resistance without disruptive changes to the training pipeline. We show that hyperparameters found by Mithridates increase resistance to multiple types of backdoor attacks by 3-5x with only a slight impact on accuracy. We also discuss extensions to AutoML and federated learning.
The field of Automatic Machine Learning (AutoML) has recently attained impressive results, including the discovery of state-of-the-art machine learning solutions, such as neural image classifiers. This is often done by applying an evolutionary search method, which samples multiple candidate solutions from a large space and evaluates the quality of each candidate through a long training process. As a result, the search tends to be slow. In this paper, we show that large efficiency gains can be obtained by employing a fast unified functional hash, especially through the functional equivalence caching technique, which we also present. The central idea is to detect by hashing when the search method produces equivalent candidates, which occurs very frequently, and this way avoid their costly re-evaluation. Our hash is "functional" in that it identifies equivalent candidates even if they were represented or coded differently, and it is "unified" in that the same algorithm can hash arbitrary representations; e.g. compute graphs, imperative code, or lambda functions. As evidence, we show dramatic improvements on multiple AutoML domains, including neural architecture search and algorithm discovery. Finally, we consider the effect of hash collisions, evaluation noise, and search distribution through empirical analysis. Altogether, we hope this paper may serve as a guide to hashing techniques in AutoML.
The Combined Algorithm Selection and Hyperparameters optimization (CASH) problem is one of the fundamental problems in Automated Machine Learning (AutoML). Motivated by the success of ensemble learning, recent AutoML systems build post-hoc ensembles to output the final predictions instead of using the best single learner. However, while most CASH methods focus on searching for a single learner with the best performance, they neglect the diversity among base learners (i.e., they may suggest similar configurations to previously evaluated ones), which is also a crucial consideration when building an ensemble. To tackle this issue and further enhance the ensemble performance, we propose DivBO, a diversity-aware framework to inject explicit search of diversity into the CASH problems. In the framework, we propose to use a diversity surrogate to predict the pair-wise diversity of two unseen configurations. Furthermore, we introduce a temporary pool and a weighted acquisition function to guide the search of both performance and diversity based on Bayesian optimization. Empirical results on 15 public datasets show that DivBO achieves the best average ranks (1.82 and 1.73) on both validation and test errors among 10 compared methods, including post-hoc designs in recent AutoML systems and state-of-the-art baselines for ensemble learning on CASH problems.
This work formulates the machine learning mechanism as a bi-level optimization problem. The inner level optimization loop entails minimizing a properly chosen loss function evaluated on the training data. This is nothing but the well-studied training process in pursuit of optimal model parameters. The outer level optimization loop is less well-studied and involves maximizing a properly chosen performance metric evaluated on the validation data. This is what we call the "iteration process", pursuing optimal model hyper-parameters. Among many other degrees of freedom, this process entails model engineering (e.g., neural network architecture design) and management, experiment tracking, dataset versioning and augmentation. The iteration process could be automated via Automatic Machine Learning (AutoML) or left to the intuitions of machine learning students, engineers, and researchers. Regardless of the route we take, there is a need to reduce the computational cost of the iteration step and as a direct consequence reduce the carbon footprint of developing artificial intelligence algorithms. Despite the clean and unified mathematical formulation of the iteration step as a bi-level optimization problem, its solutions are case specific and complex. This work will consider such cases while increasing the level of complexity from supervised learning to semi-supervised, self-supervised, unsupervised, few-shot, federated, reinforcement, and physics-informed learning. As a consequence of this exercise, this proposal surfaces a plethora of open problems in the field, many of which can be addressed in parallel.
Per-instance automated algorithm configuration and selection are gaining significant moments in evolutionary computation in recent years. Two crucial, sometimes implicit, ingredients for these automated machine learning (AutoML) methods are 1) feature-based representations of the problem instances and 2) performance prediction methods that take the features as input to estimate how well a specific algorithm instance will perform on a given problem instance. Non-surprisingly, common machine learning models fail to make predictions for instances whose feature-based representation is underrepresented or not covered in the training data, resulting in poor generalization ability of the models for problems not seen during training.In this work, we study leave-one-problem-out (LOPO) performance prediction. We analyze whether standard random forest (RF) model predictions can be improved by calibrating them with a weighted average of performance values obtained by the algorithm on problem instances that are sufficiently close to the problem for which a performance prediction is sought, measured by cosine similarity in feature space. While our RF+clust approach obtains more accurate performance prediction for several problems, its predictive power crucially depends on the chosen similarity threshold as well as on the feature portfolio for which the cosine similarity is measured, thereby opening a new angle for feature selection in a zero-shot learning setting, as LOPO is termed in machine learning.
Resource-intensive computations are a major factor that limits the effectiveness of automated machine learning solutions. In the paper, we propose a modular approach that can be used to increase the quality of evolutionary optimization for modelling pipelines with a graph-based structure. It consists of several stages - parallelization, caching and evaluation. Heterogeneous and remote resources can be involved in the evaluation stage. The conducted experiments confirm the correctness and effectiveness of the proposed approach. The implemented algorithms are available as a part of the open-source framework FEDOT.
Hyperparameter optimization (HPO) is a vital step in improving performance in deep learning (DL). Practitioners are often faced with the trade-off between multiple criteria, such as accuracy and latency. Given the high computational needs of DL and the growing demand for efficient HPO, the acceleration of multi-objective (MO) optimization becomes ever more important. Despite the significant body of work on meta-learning for HPO, existing methods are inapplicable to MO tree-structured Parzen estimator (MO-TPE), a simple yet powerful MO-HPO algorithm. In this paper, we extend TPE's acquisition function to the meta-learning setting using a task similarity defined by the overlap of top domains between tasks. We also theoretically analyze and address the limitations of our task similarity. In the experiments, we demonstrate that our method speeds up MO-TPE on tabular HPO benchmarks and attains state-of-the-art performance. Our method was also validated externally by winning the AutoML 2022 competition on "Multiobjective Hyperparameter Optimization for Transformers".
The automated machine learning (AutoML) field has become increasingly relevant in recent years. These algorithms can develop models without the need for expert knowledge, facilitating the application of machine learning techniques in the industry. Neural Architecture Search (NAS) exploits deep learning techniques to autonomously produce neural network architectures whose results rival the state-of-the-art models hand-crafted by AI experts. However, this approach requires significant computational resources and hardware investments, making it less appealing for real-usage applications. This article presents the third version of Pareto-Optimal Progressive Neural Architecture Search (POPNASv3), a new sequential model-based optimization NAS algorithm targeting different hardware environments and multiple classification tasks. Our method is able to find competitive architectures within large search spaces, while keeping a flexible structure and data processing pipeline to adapt to different tasks. The algorithm employs Pareto optimality to reduce the number of architectures sampled during the search, drastically improving the time efficiency without loss in accuracy. The experiments performed on images and time series classification datasets provide evidence that POPNASv3 can explore a large set of assorted operators and converge to optimal architectures suited for the type of data provided under different scenarios.
Scoring rules promote rational and honest decision-making, which is important for model evaluation and becoming increasingly important for automated procedures such as `AutoML'. In this paper we survey common squared and logarithmic scoring rules for survival analysis, with a focus on their theoretical and empirical properness. We introduce a marginal definition of properness and show that both the Integrated Survival Brier Score (ISBS) and the Right-Censored Log-Likelihood (RCLL) are theoretically improper under this definition. We also investigate a new class of losses that may inform future survival scoring rules. Simulation experiments reveal that both the ISBS and RCLL behave as proper scoring rules in practice. The RCLL showed no violations across all settings, while ISBS exhibited only minor, negligible violations at extremely small sample sizes, suggesting one can trust results from historical experiments. As such we advocate for both the RCLL and ISBS in external validation of models, including in automated procedures. However, we note practical challenges in estimating these losses including estimation of censoring distributions and densities; as such further research is required to advance development of robust and honest evaluation in survival analysis.
Physics-Informed Neural Networks (PINNs) have recently been proposed to solve scientific and engineering problems, where physical laws are introduced into neural networks as prior knowledge. With the embedded physical laws, PINNs enable the estimation of critical parameters, which are unobservable via physical tools, through observable variables. For example, Power Electronic Converters (PECs) are essential building blocks for the green energy transition. PINNs have been applied to estimate the capacitance, which is unobservable during PEC operations, using current and voltage, which can be observed easily during operations. The estimated capacitance facilitates self-diagnostics of PECs. Existing PINNs are often manually designed, which is time-consuming and may lead to suboptimal performance due to a large number of design choices for neural network architectures and hyperparameters. In addition, PINNs are often deployed on different physical devices, e.g., PECs, with limited and varying resources. Therefore, it requires designing different PINN models under different resource constraints, making it an even more challenging task for manual design. To contend with the challenges, we propose Automated Physics-Informed Neural Networks (AutoPINN), a framework that enables the automated design of PINNs by combining AutoML and PINNs. Specifically, we first tailor a search space that allows finding high-accuracy PINNs for PEC internal parameter estimation. We then propose a resource-aware search strategy to explore the search space to find the best PINN model under different resource constraints. We experimentally demonstrate that AutoPINN is able to find more accurate PINN models than human-designed, state-of-the-art PINN models using fewer resources.