Bayesian Generational Population-Based Training

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.

On Redundancy and Diversity in Cell-based Neural Architecture Search

Searching for the architecture cells is a dominant paradigm in NAS. However, little attention has been devoted to the analysis of the cell-based search spaces even though it is highly important for the continual development of NAS. In this work, we conduct an empirical post-hoc analysis of architectures from the popular cell-based search spaces and find that the existing search spaces contain a high degree of redundancy: the architecture performance is minimally sensitive to changes at large parts of the cells, and universally adopted designs, like the explicit search for a reduction cell, significantly increase the complexities but have very limited impact on the performance. Across architectures found by a diverse set of search strategies, we consistently find that the parts of the cells that do matter for architecture performance often follow similar and simple patterns. By explicitly constraining cells to include these patterns, randomly sampled architectures can match or even outperform the state of the art. These findings cast doubts into our ability to discover truly novel architectures in the existing cell-based search spaces, and inspire our suggestions for improvement to guide future NAS research. Code is available at https://github.com/xingchenwan/cell-based-NAS-analysis.

BOiLS: Bayesian Optimisation for Logic Synthesis

Optimising the quality-of-results (QoR) of circuits during logic synthesis is a formidable challenge necessitating the exploration of exponentially sized search spaces. While expert-designed operations aid in uncovering effective sequences, the increase in complexity of logic circuits favours automated procedures. Inspired by the successes of machine learning, researchers adapted deep learning and reinforcement learning to logic synthesis applications. However successful, those techniques suffer from high sample complexities preventing widespread adoption. To enable efficient and scalable solutions, we propose BOiLS, the first algorithm adapting modern Bayesian optimisation to navigate the space of synthesis operations. BOiLS requires no human intervention and effectively trades-off exploration versus exploitation through novel Gaussian process kernels and trust-region constrained acquisitions. In a set of experiments on EPFL benchmarks, we demonstrate BOiLS's superior performance compared to state-of-the-art in terms of both sample efficiency and QoR values.

Approximate Neural Architecture Search via Operation Distribution Learning

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.

Adversarial Attacks on Graph Classification via Bayesian Optimisation

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.

Think Global and Act Local: Bayesian Optimisation over High-Dimensional Categorical and Mixed Search Spaces

High-dimensional black-box optimisation remains an important yet notoriously challenging problem. Despite the success of Bayesian optimisation methods on continuous domains, domains that are categorical, or that mix continuous and categorical variables, remain challenging. We propose a novel solution -- we combine local optimisation with a tailored kernel design, effectively handling high-dimensional categorical and mixed search spaces, whilst retaining sample efficiency. We further derive convergence guarantee for the proposed approach. Finally, we demonstrate empirically that our method outperforms the current baselines on a variety of synthetic and real-world tasks in terms of performance, computational costs, or both.

Explaining the Adaptive Generalisation Gap

We conjecture that the reason for the difference in generalisation between adaptive and non adaptive gradient methods stems from the failure of adaptive methods to account for the greater levels of noise associated with flatter directions in their estimates of local curvature. This conjecture motivated by results in random matrix theory has implications for optimisation in both simple convex settings and deep neural networks. We demonstrate that typical schedules used for adaptive methods (with low numerical stability or damping constants) serve to bias relative movement towards flat directions relative to sharp directions, effectively amplifying the noise-to-signal ratio and harming generalisation. We show that the numerical stability/damping constant used in these methods can be decomposed into a learning rate reduction and linear shrinkage of the estimated curvature matrix. We then demonstrate significant generalisation improvements by increasing the shrinkage coefficient, closing the generalisation gap entirely in our neural network experiments. Finally, we show that other popular modifications to adaptive methods, such as decoupled weight decay and partial adaptivity can be shown to calibrate parameter updates to make better use of sharper, more reliable directions.

Neural Architecture Search using Bayesian Optimisation with Weisfeiler-Lehman Kernel

Bayesian optimisation (BO) has been widely used for hyperparameter optimisation but its application in neural architecture search (NAS) is limited due to the non-continuous, high-dimensional and graph-like search spaces. Current approaches either rely on encoding schemes, which are not scalable to large architectures and ignore the implicit topological structure of architectures, or use graph neural networks, which require additional hyperparameter tuning and a large amount of observed data, which is particularly expensive to obtain in NAS. We propose a neat BO approach for NAS, which combines the Weisfeiler-Lehman graph kernel with a Gaussian process surrogate to capture the topological structure of architectures, without having to explicitly define a Gaussian process over high-dimensional vector spaces. We also harness the interpretable features learnt via the graph kernel to guide the generation of new architectures. We demonstrate empirically that our surrogate model is scalable to large architectures and highly data-efficient; competing methods require 3 to 20 times more observations to achieve equally good prediction performance as ours. We finally show that our method outperforms existing NAS approaches to achieve state-of-the-art results on NAS datasets.

Iterate Averaging Helps: An Alternative Perspective in Deep Learning

Iterate averaging has a rich history in optimisation, but has only very recently been popularised in deep learning. We investigate its effects in a deep learning context, and argue that previous explanations on its efficacy, which place a high importance on the local geometry (flatness vs sharpness) of final solutions, are not necessarily relevant. We instead argue that the robustness of iterate averaging towards the typically very high estimation noise in deep learning and the various regularisation effects averaging exert, are the key reasons for the performance gain, indeed this effect is made even more prominent due to the over-parameterisation of modern networks. Inspired by this, we propose Gadam, which combines Adam with iterate averaging to address one of key problems of adaptive optimisers that they often generalise worse. Without compromising adaptivity and with minimal additional computational burden, we show that Gadam (and its variant GadamX) achieve a generalisation performance that is consistently superior to tuned SGD and is even on par or better compared to SGD with iterate averaging on various image classification (CIFAR 10/100 and ImageNet 32$\times$32) and language tasks (PTB).

MLRG Deep Curvature

We present MLRG Deep Curvature suite, a PyTorch-based, open-source package for analysis and visualisation of neural network curvature and loss landscape. Despite of providing rich information into properties of neural network and useful for a various designed tasks, curvature information is still not made sufficient use for various reasons, and our method aims to bridge this gap. We present a primer, including its main practical desiderata and common misconceptions, of \textit{Lanczos algorithm}, the theoretical backbone of our package, and present a series of examples based on synthetic toy examples and realistic modern neural networks tested on CIFAR datasets, and show the superiority of our package against existing competing approaches for the similar purposes.