The discovery of neural architectures from simple building blocks is a long-standing goal of Neural Architecture Search (NAS). Hierarchical search spaces are a promising step towards this goal but lack a unifying search space design framework and typically only search over some limited aspect of architectures. In this work, we introduce a unifying search space design framework based on context-free grammars that can naturally and compactly generate expressive hierarchical search spaces that are 100s of orders of magnitude larger than common spaces from the literature. By enhancing and using their properties, we effectively enable search over the complete architecture and can foster regularity. Further, we propose an efficient hierarchical kernel design for a Bayesian Optimization search strategy to efficiently search over such huge spaces. We demonstrate the versatility of our search space design framework and show that our search strategy can be superior to existing NAS approaches. Code is available at https://github.com/automl/hierarchical_nas_construction.

The increasing availability of graph-structured data motivates the task of optimising over functions defined on the node set of graphs. Traditional graph search algorithms can be applied in this case, but they may be sample-inefficient and do not make use of information about the function values; on the other hand, Bayesian optimisation is a class of promising black-box solvers with superior sample efficiency, but it has been scarcely been applied to such novel setups. To fill this gap, we propose a novel Bayesian optimisation framework that optimises over functions defined on generic, large-scale and potentially unknown graphs. Through the learning of suitable kernels on graphs, our framework has the advantage of adapting to the behaviour of the target function. The local modelling approach further guarantees the efficiency of our method. Extensive experiments on both synthetic and real-world graphs demonstrate the effectiveness of the proposed optimisation framework.

Ensembling can improve the performance of Neural Networks, but existing approaches struggle when the architecture likelihood surface has dispersed, narrow peaks. Furthermore, existing methods construct equally weighted ensembles, and this is likely to be vulnerable to the failure modes of the weaker architectures. By viewing ensembling as approximately marginalising over architectures we construct ensembles using the tools of Bayesian Quadrature -- tools which are well suited to the exploration of likelihood surfaces with dispersed, narrow peaks. Additionally, the resulting ensembles consist of architectures weighted commensurate with their performance. We show empirically -- in terms of test likelihood, accuracy, and expected calibration error -- that our method outperforms state-of-the-art baselines, and verify via ablation studies that its components do so independently.

Predictor-based Neural Architecture Search (NAS) employs an architecture performance predictor to improve the sample efficiency. However, predictor-based NAS suffers from the severe ``cold-start'' problem, since a large amount of architecture-performance data is required to get a working predictor. In this paper, we focus on exploiting information in cheaper-to-obtain performance estimations (i.e., low-fidelity information) to mitigate the large data requirements of predictor training. Despite the intuitiveness of this idea, we observe that using inappropriate low-fidelity information even damages the prediction ability and different search spaces have different preferences for low-fidelity information types. To solve the problem and better fuse beneficial information provided by different types of low-fidelity information, we propose a novel dynamic ensemble predictor framework that comprises two steps. In the first step, we train different sub-predictors on different types of available low-fidelity information to extract beneficial knowledge as low-fidelity experts. In the second step, we learn a gating network to dynamically output a set of weighting coefficients conditioned on each input neural architecture, which will be used to combine the predictions of different low-fidelity experts in a weighted sum. The overall predictor is optimized on a small set of actual architecture-performance data to fuse the knowledge from different low-fidelity experts to make the final prediction. We conduct extensive experiments across five search spaces with different architecture encoders under various experimental settings. Our method can easily be incorporated into existing predictor-based NAS frameworks to discover better architectures.

In the past decade, advances in deep learning have resulted in breakthroughs in a variety of areas, including computer vision, natural language understanding, speech recognition, and reinforcement learning. Specialized, high-performing neural architectures are crucial to the success of deep learning in these areas. Neural architecture search (NAS), the process of automating the design of neural architectures for a given task, is an inevitable next step in automating machine learning and has already outpaced the best human-designed architectures on many tasks. In the past few years, research in NAS has been progressing rapidly, with over 1000 papers released since 2020 (Deng and Lindauer, 2021). In this survey, we provide an organized and comprehensive guide to neural architecture search. We give a taxonomy of search spaces, algorithms, and speedup techniques, and we discuss resources such as benchmarks, best practices, other surveys, and open-source libraries.

Automated machine learning (AutoML) usually involves several crucial components, such as Data Augmentation (DA) policy, Hyper-Parameter Optimization (HPO), and Neural Architecture Search (NAS). Although many strategies have been developed for automating these components in separation, joint optimization of these components remains challenging due to the largely increased search dimension and the variant input types of each component. In parallel to this, the common practice of searching for the optimal architecture first and then retraining it before deployment in NAS often suffers from low performance correlation between the searching and retraining stages. An end-to-end solution that integrates the AutoML components and returns a ready-to-use model at the end of the search is desirable. In view of these, we propose DHA, which achieves joint optimization of Data augmentation policy, Hyper-parameter and Architecture. Specifically, end-to-end NAS is achieved in a differentiable manner by optimizing a compressed lower-dimensional feature space, while DA policy and HPO are regarded as dynamic schedulers, which adapt themselves to the update of network parameters and network architecture at the same time. Experiments show that DHA achieves state-of-the-art (SOTA) results on various datasets and search spaces. To the best of our knowledge, we are the first to efficiently and jointly optimize DA policy, NAS, and HPO in an end-to-end manner without retraining.

Reinforcement learning (RL) offers the potential for training generally capable agents that can interact autonomously in the real world. However, one key limitation is the brittleness of RL algorithms to core hyperparameters and network architecture choice. Furthermore, non-stationarities such as evolving training data and increased agent complexity mean that different hyperparameters and architectures may be optimal at different points of training. This motivates AutoRL, a class of methods seeking to automate these design choices. One prominent class of AutoRL methods is Population-Based Training (PBT), which have led to impressive performance in several large scale settings. In this paper, we introduce two new innovations in PBT-style methods. First, we employ trust-region based Bayesian Optimization, enabling full coverage of the high-dimensional mixed hyperparameter search space. Second, we show that using a generational approach, we can also learn both architectures and hyperparameters jointly on-the-fly in a single training run. Leveraging the new highly parallelizable Brax physics engine, we show that these innovations lead to large performance gains, significantly outperforming the tuned baseline while learning entire configurations on the fly. Code is available at https://github.com/xingchenwan/bgpbt.

The success of neural architecture search (NAS) has historically been limited by excessive compute requirements. While modern weight-sharing NAS methods such as DARTS are able to finish the search in single-digit GPU days, extracting the final best architecture from the shared weights is notoriously unreliable. Training-Speed-Estimate (TSE), a recently developed generalization estimator with a Bayesian marginal likelihood interpretation, has previously been used in place of the validation loss for gradient-based optimization in DARTS. This prevents the DARTS skip connection collapse, which significantly improves performance on NASBench-201 and the original DARTS search space. We extend those results by applying various DARTS diagnostics and show several unusual behaviors arising from not using a validation set. Furthermore, our experiments yield concrete examples of the depth gap and topology selection in DARTS having a strongly negative impact on the search performance despite generally receiving limited attention in the literature compared to the operations selection.

The standard paradigm in Neural Architecture Search (NAS) is to search for a fully deterministic architecture with specific operations and connections. In this work, we instead propose to search for the optimal operation distribution, thus providing a stochastic and approximate solution, which can be used to sample architectures of arbitrary length. We propose and show, that given an architectural cell, its performance largely depends on the ratio of used operations, rather than any specific connection pattern in typical search spaces; that is, small changes in the ordering of the operations are often irrelevant. This intuition is orthogonal to any specific search strategy and can be applied to a diverse set of NAS algorithms. Through extensive validation on 4 data-sets and 4 NAS techniques (Bayesian optimisation, differentiable search, local search and random search), we show that the operation distribution (1) holds enough discriminating power to reliably identify a solution and (2) is significantly easier to optimise than traditional encodings, leading to large speed-ups at little to no cost in performance. Indeed, this simple intuition significantly reduces the cost of current approaches and potentially enable NAS to be used in a broader range of applications.

Graph neural networks, a popular class of models effective in a wide range of graph-based learning tasks, have been shown to be vulnerable to adversarial attacks. While the majority of the literature focuses on such vulnerability in node-level classification tasks, little effort has been dedicated to analysing adversarial attacks on graph-level classification, an important problem with numerous real-life applications such as biochemistry and social network analysis. The few existing methods often require unrealistic setups, such as access to internal information of the victim models, or an impractically-large number of queries. We present a novel Bayesian optimisation-based attack method for graph classification models. Our method is black-box, query-efficient and parsimonious with respect to the perturbation applied. We empirically validate the effectiveness and flexibility of the proposed method on a wide range of graph classification tasks involving varying graph properties, constraints and modes of attack. Finally, we analyse common interpretable patterns behind the adversarial samples produced, which may shed further light on the adversarial robustness of graph classification models.