In modern industrial settings with small batch sizes it should be easy to set up a robot system for a new task. Strategies exist, e.g. the use of skills, but when it comes to handling forces and torques, these systems often fall short. We introduce an approach that provides a combination of task-level planning with targeted learning of scenario-specific parameters for skill-based systems. We propose the following pipeline: (1) the user provides a task goal in the planning language PDDL, (2) a plan (i.e., a sequence of skills) is generated and the learnable parameters of the skills are automatically identified. An operator then chooses (3) reward functions and hyperparameters for the learning process. Two aspects of our methodology are critical: (a) learning is tightly integrated with a knowledge framework to support symbolic planning and to provide priors for learning, (b) using multi-objective optimization. This can help to balance key performance indicators (KPIs) such as safety and task performance since they can often affect each other. We adopt a multi-objective Bayesian optimization approach and learn entirely in simulation. We demonstrate the efficacy and versatility of our approach by learning skill parameters for two different contact-rich tasks. We show their successful execution on a real 7-DOF KUKA-iiwa manipulator and outperform the manual parameterization by human robot operators.
Modern optimization strategies such as evolutionary algorithms, ant colony algorithms, Bayesian optimization techniques, etc. come with several parameters that steer their behavior during the optimization process. To obtain high-performing algorithm instances, automated algorithm configuration techniques have been developed. One of the most popular tools is irace, which evaluates configurations in sequential races, making use of iterated statistical tests to discard poorly performing configurations. At the end of the race, a set of elite configurations are selected from those survivor configurations that were not discarded, using greedy truncation selection. We study two alternative selection methods: one keeps the best survivor and selects the remaining configurations uniformly at random from the set of survivors, while the other applies entropy to maximize the diversity of the elites. These methods are tested for tuning ant colony optimization algorithms for traveling salesperson problems and the quadratic assignment problem and tuning an exact tree search solver for satisfiability problems. The experimental results show improvement on the tested benchmarks compared to the default selection of irace. In addition, the obtained results indicate that non-elitist can obtain diverse algorithm configurations, which encourages us to explore a wider range of solutions to understand the behavior of algorithms.
Bayesian optimization has been challenged by datasets with large-scale, high-dimensional, and non-stationary characteristics, which are common in real-world scenarios. Recent works attempt to handle such input by applying neural networks ahead of the classical Gaussian process to learn a latent representation. We show that even with proper network design, such learned representation often leads to collision in the latent space: two points with significantly different observations collide in the learned latent space, leading to degraded optimization performance. To address this issue, we propose LOCo, an efficient deep Bayesian optimization framework which employs a novel regularizer to reduce the collision in the learned latent space and encourage the mapping from the latent space to the objective value to be Lipschitz continuous. LOCo takes in pairs of data points and penalizes those too close in the latent space compared to their target space distance. We provide a rigorous theoretical justification for LOCo by inspecting the regret of this dynamic-embedding-based Bayesian optimization algorithm, where the neural network is iteratively retrained with the regularizer. Our empirical results demonstrate the effectiveness of LOCo on several synthetic and real-world benchmark Bayesian optimization tasks.
We propose a method for identifying an ectopic activation in the heart non-invasively. Ectopic activity in the heart can trigger deadly arrhythmias. The localization of the ectopic foci or earliest activation sites (EASs) is therefore a critical information for cardiologists in deciding the optimal treatment. In this work, we formulate the identification problem as a global optimization problem, by minimizing the mismatch between the ECG predicted by a cardiac model, when paced at a given EAS, and the observed ECG during the ectopic activity. Our cardiac model amounts at solving an anisotropic eikonal equation for cardiac activation and the forward bidomain model in the torso with the lead field approach for computing the ECG. We build a Gaussian process surrogate model of the loss function on the heart surface to perform Bayesian optimization. In this procedure, we iteratively evaluate the loss function following the lower confidence bound criterion, which combines exploring the surface with exploitation of the minimum region. We also extend this framework to incorporate multiple levels of fidelity of the model. We show that our procedure converges to the minimum only after $11.7\pm10.4$ iterations (20 independent runs) for the single-fidelity case and $3.5\pm1.7$ iterations for the multi-fidelity case. We envision that this tool could be applied in real time in a clinical setting to identify potentially dangerous EASs.
We propose a novel approach to enable Automated Machine Learning (AutoML) for Non-Intrusive Appliance Load Monitoring (NIALM), also known as Energy Disaggregation, through Bayesian Optimization. NIALM offers a cost-effective alternative to smart meters for measuring the energy consumption of electric devices and appliances. NIALM methods analyze the entire power consumption signal of a household and predict the type of appliances as well as their individual power consumption (i.e., their contributions to the aggregated signal). We enable NIALM domain experts and practitioners who typically have no deep data analytics or Machine Learning (ML) skills to benefit from state-of-the-art ML approaches to NIALM. Further, we conduct a survey and benchmarking of the state of the art and show that in many cases, simple and basic ML models and algorithms, such as Decision Trees, outperform the state of the art. Finally, we present our open-source tool, AutoML4NIALM, which will facilitate the exploitation of existing methods for NIALM in the industry.
In this paper, we propose a multi-domain control parameter learning framework that combines Bayesian Optimization (BO) and Hybrid Zero Dynamics (HZD) for locomotion control of bipedal robots. We leverage BO to learn the control parameters used in the HZD-based controller. The learning process is firstly deployed in simulation to optimize different control parameters for a large repertoire of gaits. Next, to tackle the discrepancy between the simulation and the real world, the learning process is applied on the physical robot to learn for corrections to the control parameters learned in simulation while also respecting a safety constraint for gait stability. This method empowers an efficient sim-to-real transition with a small number of samples in the real world, and does not require a valid controller to initialize the training in simulation. Our proposed learning framework is experimentally deployed and validated on a bipedal robot Cassie to perform versatile locomotion skills with improved performance on smoothness of walking gaits and reduction of steady-state tracking errors.
The study of robustness has received much attention due to its inevitability in data-driven settings where many systems face uncertainty. One such example of concern is Bayesian Optimization (BO), where uncertainty is multi-faceted, yet there only exists a limited number of works dedicated to this direction. In particular, there is the work of Kirschner et al. (2020), which bridges the existing literature of Distributionally Robust Optimization (DRO) by casting the BO problem from the lens of DRO. While this work is pioneering, it admittedly suffers from various practical shortcomings such as finite contexts assumptions, leaving behind the main question Can one devise a computationally tractable algorithm for solving this DRO-BO problem? In this work, we tackle this question to a large degree of generality by considering robustness against data-shift in $\varphi$-divergences, which subsumes many popular choices, such as the $\chi^2$-divergence, Total Variation, and the extant Kullback-Leibler (KL) divergence. We show that the DRO-BO problem in this setting is equivalent to a finite-dimensional optimization problem which, even in the continuous context setting, can be easily implemented with provable sublinear regret bounds. We then show experimentally that our method surpasses existing methods, attesting to the theoretical results.
Bayesian optimization is a technique for optimizing black-box target functions. At the core of Bayesian optimization is a surrogate model that predicts the output of the target function at previously unseen inputs to facilitate the selection of promising input values. Gaussian processes (GPs) are commonly used as surrogate models but are known to scale poorly with the number of observations. We adapt the Vecchia approximation, a popular GP approximation from spatial statistics, to enable scalable high-dimensional Bayesian optimization. We develop several improvements and extensions, including training warped GPs using mini-batch gradient descent, approximate neighbor search, and selecting multiple input values in parallel. We focus on the use of our warped Vecchia GP in trust-region Bayesian optimization via Thompson sampling. On several test functions and on two reinforcement-learning problems, our methods compared favorably to the state of the art.
Advanced programmatic hyperparameter optimization (HPO) methods, such as Bayesian optimization, have high sample efficiency in reproducibly finding optimal hyperparameter values of machine learning (ML) models. Yet, ML practitioners often apply less sample-efficient HPO methods, such as grid search, which often results in under-optimized ML models. As a reason for this behavior, we suspect practitioners choose HPO methods based on individual motives, consisting of contextual factors and individual goals. However, practitioners' motives still need to be clarified, hindering the evaluation of HPO methods for achieving specific goals and the user-centered development of HPO tools. To understand practitioners' motives for using specific HPO methods, we used a mixed-methods approach involving 20 semi-structured interviews and a survey study with 71 ML experts to gather evidence of the external validity of the interview results. By presenting six main goals (e.g., improving model understanding) and 14 contextual factors affecting practitioners' selection of HPO methods (e.g., available computer resources), our study explains why practitioners use HPO methods that seem inappropriate at first glance. This study lays a foundation for designing user-centered and context-adaptive HPO tools and, thus, linking social and technical research on HPO.
Bayesian optimization (BO) is a powerful approach to sample-efficient optimization of black-box objective functions. However, the application of BO to areas such as recommendation systems often requires taking the interpretability and simplicity of the configurations into consideration, a setting that has not been previously studied in the BO literature. To make BO useful for this setting, we present several regularization-based approaches that allow us to discover sparse and more interpretable configurations. We propose a novel differentiable relaxation based on homotopy continuation that makes it possible to target sparsity by working directly with $L_0$ regularization. We identify failure modes for regularized BO and develop a hyperparameter-free method, sparsity exploring Bayesian optimization (SEBO) that seeks to simultaneously maximize a target objective and sparsity. SEBO and methods based on fixed regularization are evaluated on synthetic and real-world problems, and we show that we are able to efficiently optimize for sparsity.
In the European Center of Excellence in Exascale computing "Research on AI- and Simulation-Based Engineering at Exascale" (CoE RAISE), researchers develop novel, scalable AI technologies towards Exascale. This work exercises High Performance Computing resources to perform large-scale hyperparameter optimization using distributed training on multiple compute nodes. This is part of RAISE's work on data-driven use cases which leverages AI- and HPC cross-methods developed within the project. In response to the demand for parallelizable and resource efficient hyperparameter optimization methods, advanced hyperparameter search algorithms are benchmarked and compared. The evaluated algorithms, including Random Search, Hyperband and ASHA, are tested and compared in terms of both accuracy and accuracy per compute resources spent. As an example use case, a graph neural network model known as MLPF, developed for the task of Machine-Learned Particle-Flow reconstruction in High Energy Physics, acts as the base model for optimization. Results show that hyperparameter optimization significantly increased the performance of MLPF and that this would not have been possible without access to large-scale High Performance Computing resources. It is also shown that, in the case of MLPF, the ASHA algorithm in combination with Bayesian optimization gives the largest performance increase per compute resources spent out of the investigated algorithms.
Although the existing max-value entropy search (MES) is based on the widely celebrated notion of mutual information, its empirical performance can suffer due to two misconceptions whose implications on the exploration-exploitation trade-off are investigated in this paper. These issues are essential in the development of future acquisition functions and the improvement of the existing ones as they encourage an accurate measure of the mutual information such as the rectified MES (RMES) acquisition function we develop in this work. Unlike the evaluation of MES, we derive a closed-form probability density for the observation conditioned on the max-value and employ stochastic gradient ascent with reparameterization to efficiently optimize RMES. As a result of a more principled acquisition function, RMES shows a consistent improvement over MES in several synthetic function benchmarks and real-world optimization problems.
Autonomous Cyber-Physical Systems must often operate under uncertainties like sensor degradation and shifts in the operating conditions, which increases its operational risk. Dynamic Assurance of these systems requires designing runtime safety components like Out-of-Distribution detectors and risk estimators, which require labeled data from different operating modes of the system that belong to scenes with adverse operating conditions, sensors, and actuator faults. Collecting real-world data of these scenes can be expensive and sometimes not feasible. So, scenario description languages with samplers like random and grid search are available to generate synthetic data from simulators, replicating these real-world scenes. However, we point out three limitations in using these conventional samplers. First, they are passive samplers, which do not use the feedback of previous results in the sampling process. Second, the variables to be sampled may have constraints that are often not included. Third, they do not balance the tradeoff between exploration and exploitation, which we hypothesize is necessary for better search space coverage. We present a scene generation approach with two samplers called Random Neighborhood Search (RNS) and Guided Bayesian Optimization (GBO), which extend the conventional random search and Bayesian Optimization search to include the limitations. Also, to facilitate the samplers, we use a risk-based metric that evaluates how risky the scene was for the system. We demonstrate our approach using an Autonomous Vehicle example in CARLA simulation. To evaluate our samplers, we compared them against the baselines of random search, grid search, and Halton sequence search. Our samplers of RNS and GBO sampled a higher percentage of high-risk scenes of 83% and 92%, compared to 56%, 66% and 71% of the grid, random and Halton samplers, respectively.
Recent advances in Neural Architecture Search (NAS) which extract specialized hardware-aware configurations (a.k.a. "sub-networks") from a hardware-agnostic "super-network" have become increasingly popular. While considerable effort has been employed towards improving the first stage, namely, the training of the super-network, the search for derivative high-performing sub-networks is still largely under-explored. For example, some recent network morphism techniques allow a super-network to be trained once and then have hardware-specific networks extracted from it as needed. These methods decouple the super-network training from the sub-network search and thus decrease the computational burden of specializing to different hardware platforms. We propose a comprehensive system that automatically and efficiently finds sub-networks from a pre-trained super-network that are optimized to different performance metrics and hardware configurations. By combining novel search tactics and algorithms with intelligent use of predictors, we significantly decrease the time needed to find optimal sub-networks from a given super-network. Further, our approach does not require the super-network to be refined for the target task a priori, thus allowing it to interface with any super-network. We demonstrate through extensive experiments that our system works seamlessly with existing state-of-the-art super-network training methods in multiple domains. Moreover, we show how novel search tactics paired with evolutionary algorithms can accelerate the search process for ResNet50, MobileNetV3 and Transformer while maintaining objective space Pareto front diversity and demonstrate an 8x faster search result than the state-of-the-art Bayesian optimization WeakNAS approach.
Bayesian optimization is a popular tool for data-efficient optimization of expensive objective functions. In real-life applications like engineering design, the designer often wants to take multiple objectives as well as input uncertainty into account to find a set of robust solutions. While this is an active topic in single-objective Bayesian optimization, it is less investigated in the multi-objective case. We introduce a novel Bayesian optimization framework to efficiently perform multi-objective optimization considering input uncertainty. We propose a robust Gaussian Process model to infer the Bayes risk criterion to quantify robustness, and we develop a two-stage Bayesian optimization process to search for a robust Pareto frontier. The complete framework supports various distributions of the input uncertainty and takes full advantage of parallel computing. We demonstrate the effectiveness of the framework through numerical benchmarks.
We present two novel hyperparameter optimization strategies for optimization of deep learning models with a modular architecture constructed of multiple subnetworks. As complex networks with multiple subnetworks become more frequently applied in machine learning, hyperparameter optimization methods are required to efficiently optimize their hyperparameters. Existing hyperparameter searches are general, and can be used to optimize such networks, however, by exploiting the multi-subnetwork architecture, these searches can be sped up substantially. The proposed methods offer faster convergence to a better-performing final model. To demonstrate this, we propose 2 independent approaches to enhance these prior algorithms: 1) a divide-and-conquer approach, in which the best subnetworks of top-performing models are combined, allowing for more rapid sampling of the hyperparameter search space. 2) A subnetwork adaptive approach that distributes computational resources based on the importance of each subnetwork, allowing more intelligent resource allocation. These approaches can be flexibily applied to many hyperparameter optimization algorithms. To illustrate this, we combine our approaches with the commonly-used Bayesian optimization method. Our approaches are then tested against both synthetic examples and real-world examples and applied to multiple network types including convolutional neural networks and dense feed forward neural networks. Our approaches show an increased optimization efficiency of up to 23.62x, and a final performance boost of up to 3.5% accuracy for classification and 4.4 MSE for regression, when compared to comparable BO approach.
Parameter reconstructions are indispensable in metrology. Here, the objective is to to explain $K$ experimental measurements by fitting to them a parameterized model of the measurement process. The model parameters are regularly determined by least-square methods, i.e., by minimizing the sum of the squared residuals between the $K$ model predictions and the $K$ experimental observations, $\chi^2$. The model functions often involve computationally demanding numerical simulations. Bayesian optimization methods are specifically suited for minimizing expensive model functions. However, in contrast to least-square methods such as the Levenberg-Marquardt algorithm, they only take the value of $\chi^2$ into account, and neglect the $K$ individual model outputs. We present a Bayesian target-vector optimization scheme with improved performance over previous developments, that considers all $K$ contributions of the model function and that is specifically suited for parameter reconstruction problems which are often based on hundreds of observations. Its performance is compared to established methods for an optical metrology reconstruction problem and two synthetic least-squares problems. The proposed method outperforms established optimization methods. It also enables to determine accurate uncertainty estimates with very few observations of the actual model function by using Markov chain Monte Carlo sampling on a trained surrogate model.
Machine learning frameworks such as Genetic Programming (GP) and Reinforcement Learning (RL) are gaining popularity in flow control. This work presents a comparative analysis of the two, bench-marking some of their most representative algorithms against global optimization techniques such as Bayesian Optimization (BO) and Lipschitz global optimization (LIPO). First, we review the general framework of the model-free control problem, bringing together all methods as black-box optimization problems. Then, we test the control algorithms on three test cases. These are (1) the stabilization of a nonlinear dynamical system featuring frequency cross-talk, (2) the wave cancellation from a Burgers' flow and (3) the drag reduction in a cylinder wake flow. We present a comprehensive comparison to illustrate their differences in exploration versus exploitation and their balance between `model capacity' in the control law definition versus `required complexity'. We believe that such a comparison paves the way toward the hybridization of the various methods, and we offer some perspective on their future development in the literature on flow control problems.
Quantifying the dynamics of tumor burden reveals useful information about cancer evolution concerning treatment effects and drug resistance, which play a crucial role in advancing model-informed drug developments (MIDD) towards personalized medicine and precision oncology. The emergence of Quantum Machine Intelligence offers unparalleled insights into tumor dynamics via a quantum mechanics perspective. This paper introduces a novel hybrid quantum-classical neural architecture named $\eta-$Net that enables quantifying quantum dynamics of tumor burden concerning treatment effects. We evaluate our proposed neural solution on two major use cases, including cohort-specific and patient-specific modeling. In silico numerical results show a high capacity and expressivity of $\eta-$Net to the quantified biological problem. Moreover, the close connection to representation learning - the foundation for successes of modern AI, enables efficient transferability of empirical knowledge from relevant cohorts to targeted patients. Finally, we leverage Bayesian optimization to quantify the epistemic uncertainty of model predictions, paving the way for $\eta-$Net towards reliable AI in decision-making for clinical usages.
Multi-fidelity (gray-box) hyperparameter optimization techniques (HPO) have recently emerged as a promising direction for tuning Deep Learning methods. However, existing methods suffer from a sub-optimal allocation of the HPO budget to the hyperparameter configurations. In this work, we introduce DyHPO, a Bayesian Optimization method that learns to decide which hyperparameter configuration to train further in a dynamic race among all feasible configurations. We propose a new deep kernel for Gaussian Processes that embeds the learning curve dynamics, and an acquisition function that incorporates multi-budget information. We demonstrate the significant superiority of DyHPO against state-of-the-art hyperparameter optimization methods through large-scale experiments comprising 50 datasets (Tabular, Image, NLP) and diverse architectures (MLP, CNN/NAS, RNN).