When deploying machine learning estimators in science and engineering (SAE) domains, it is critical to avoid failed estimations that can have disastrous consequences, e.g., in aero engine design. This work focuses on detecting and correcting failed state estimations before adopting them in SAE inverse problems, by utilizing simulations and performance metrics guided by physical laws. We suggest to flag a machine learning estimation when its physical model error exceeds a feasible threshold, and propose a novel approach, GEESE, to correct it through optimization, aiming at delivering both low error and high efficiency. The key designs of GEESE include (1) a hybrid surrogate error model to provide fast error estimations to reduce simulation cost and to enable gradient based backpropagation of error feedback, and (2) two generative models to approximate the probability distributions of the candidate states for simulating the exploitation and exploration behaviours. All three models are constructed as neural networks. GEESE is tested on three real-world SAE inverse problems and compared to a number of state-of-the-art optimization/search approaches. Results show that it fails the least number of times in terms of finding a feasible state correction, and requires physical evaluations less frequently in general.

Partial client participation has been widely adopted in Federated Learning (FL) to reduce the communication burden efficiently. However, an inadequate client sampling scheme can lead to the selection of unrepresentative subsets, resulting in significant variance in model updates and slowed convergence. Existing sampling methods are either biased or can be further optimized for faster convergence. In this paper, we present DELTA, an unbiased sampling scheme designed to alleviate these issues. DELTA characterizes the effects of client diversity and local variance, and samples representative clients with valuable information for global model updates. In addition, DELTA is a proven optimal unbiased sampling scheme that minimizes variance caused by partial client participation and outperforms other unbiased sampling schemes in terms of convergence. Furthermore, to address full-client gradient dependence, we provide a practical version of DELTA depending on the available clients' information, and also analyze its convergence. Our results are validated through experiments on both synthetic and real-world datasets.

Small data learning problems are characterized by a significant discrepancy between the limited amount of response variable observations and the large feature space dimension. In this setting, the common learning tools struggle to identify the features important for the classification task from those that bear no relevant information, and cannot derive an appropriate learning rule which allows to discriminate between different classes. As a potential solution to this problem, here we exploit the idea of reducing and rotating the feature space in a lower-dimensional gauge and propose the Gauge-Optimal Approximate Learning (GOAL) algorithm, which provides an analytically tractable joint solution to the dimension reduction, feature segmentation and classification problems for small data learning problems. We prove that the optimal solution of the GOAL algorithm consists in piecewise-linear functions in the Euclidean space, and that it can be approximated through a monotonically convergent algorithm which presents -- under the assumption of a discrete segmentation of the feature space -- a closed-form solution for each optimization substep and an overall linear iteration cost scaling. The GOAL algorithm has been compared to other state-of-the-art machine learning (ML) tools on both synthetic data and challenging real-world applications from climate science and bioinformatics (i.e., prediction of the El Nino Southern Oscillation and inference of epigenetically-induced gene-activity networks from limited experimental data). The experimental results show that the proposed algorithm outperforms the reported best competitors for these problems both in learning performance and computational cost.

Nanophotonic structures have versatile applications including solar cells, anti-reflective coatings, electromagnetic interference shielding, optical filters, and light emitting diodes. To design and understand these nanophotonic structures, electrodynamic simulations are essential. These simulations enable us to model electromagnetic fields over time and calculate optical properties. In this work, we introduce frameworks and benchmarks to evaluate nanophotonic structures in the context of parametric structure design problems. The benchmarks are instrumental in assessing the performance of optimization algorithms and identifying an optimal structure based on target optical properties. Moreover, we explore the impact of varying grid sizes in electrodynamic simulations, shedding light on how evaluation fidelity can be strategically leveraged in enhancing structure designs.

Employing Stochastic Nonlinear Model Predictive Control (SNMPC) for real-time applications is challenging due to the complex task of propagating uncertainties through nonlinear systems. This difficulty becomes more pronounced in high-dimensional systems with extended prediction horizons, such as autonomous vehicles. To enhance closed-loop performance in and feasibility in SNMPCs, we introduce the concept of the Uncertainty Propagation Horizon (UPH). The UPH limits the time for uncertainty propagation through system dynamics, preventing trajectory divergence, optimizing feedback loop advantages, and reducing computational overhead. Our SNMPC approach utilizes Polynomial Chaos Expansion (PCE) to propagate uncertainties and incorporates nonlinear hard constraints on state expectations and nonlinear probabilistic constraints. We transform the probabilistic constraints into deterministic constraints by estimating the nonlinear constraints' expectation and variance. We then showcase our algorithm's effectiveness in real-time control of a high-dimensional, highly nonlinear system-the trajectory following of an autonomous passenger vehicle, modeled with a dynamic nonlinear single-track model. Experimental results demonstrate our approach's robust capability to follow an optimal racetrack trajectory at speeds of up to 37.5m/s while dealing with state estimation disturbances, achieving a minimum solving frequency of 97Hz. Additionally, our experiments illustrate that limiting the UPH renders previously infeasible SNMPC problems feasible, even when incorrect uncertainty assumptions or strong disturbances are present.

Several recent works have studied the societal effects of AI; these include issues such as fairness, robustness, and safety. In many of these objectives, a learner seeks to minimize its worst-case loss over a set of predefined distributions (known as uncertainty sets), with usual examples being perturbed versions of the empirical distribution. In other words, aforementioned problems can be written as min-max problems over these uncertainty sets. In this work, we provide a general framework for studying these problems, which we refer to as Responsible AI (RAI) games. We provide two classes of algorithms for solving these games: (a) game-play based algorithms, and (b) greedy stagewise estimation algorithms. The former class is motivated by online learning and game theory, whereas the latter class is motivated by the classical statistical literature on boosting, and regression. We empirically demonstrate the applicability and competitive performance of our techniques for solving several RAI problems, particularly around subpopulation shift.

The rapidly advancing fields of statistical modeling and machine learning have significantly enhanced data-driven design and optimization. This paper focuses on leveraging these design algorithms to optimize a medical walker, an integral part of gait rehabilitation and physiological therapy of the lower extremities. To achieve the desirable qualities of a walker, we train a predictive machine-learning model to identify trade-offs between performance objectives, thus enabling the use of efficient optimization algorithms. To do this, we use an Automated Machine Learning model utilizing a stacked-ensemble approach shown to outperform traditional ML models. However, training a predictive model requires vast amounts of data for accuracy. Due to limited publicly available walker designs, this paper presents a dataset of more than 5,000 parametric walker designs with performance values to assess mass, structural integrity, and stability. These performance values include displacement vectors for the given load case, stress coefficients, mass, and other physical properties. We also introduce a novel method of systematically calculating the stability index of a walker. We use MultiObjective Counterfactuals for Design (MCD), a novel genetic-based optimization algorithm, to explore the diverse 16-dimensional design space and search for high-performing designs based on numerous objectives. This paper presents potential walker designs that demonstrate up to a 30% mass reduction while increasing structural stability and integrity. This work takes a step toward the improved development of assistive mobility devices.

We study the generalized Procrustes analysis (GPA), as a minimal formulation to the simultaneous localization and mapping (SLAM) problem. We propose KernelGPA, a novel global registration technique to solve SLAM in the deformable environment. We propose the concept of deformable transformation which encodes the entangled pose and deformation. We define deformable transformations using a kernel method, and show that both the deformable transformations and the environment map can be solved globally in closed-form, up to global scale ambiguities. We solve the scale ambiguities by an optimization formulation that maximizes rigidity. We demonstrate KernelGPA using the Gaussian kernel, and validate the superiority of KernelGPA with various datasets. Code and data are available at \url{https://bitbucket.org/FangBai/deformableprocrustes}.

This work presents a graph neural network (GNN) framework for solving the maximum independent set (MIS) problem, inspired by dynamic programming (DP). Specifically, given a graph, we propose a DP-like recursive algorithm based on GNNs that firstly constructs two smaller sub-graphs, predicts the one with the larger MIS, and then uses it in the next recursive call. To train our algorithm, we require annotated comparisons of different graphs concerning their MIS size. Annotating the comparisons with the output of our algorithm leads to a self-training process that results in more accurate self-annotation of the comparisons and vice versa. We provide numerical evidence showing the superiority of our method vs prior methods in multiple synthetic and real-world datasets.

We study the problem of generating arbitrarily large environments to improve the throughput of multi-robot systems. Prior work proposes Quality Diversity (QD) algorithms as an effective method for optimizing the environments of automated warehouses. However, these approaches optimize only relatively small environments, falling short when it comes to replicating real-world warehouse sizes. The challenge arises from the exponential increase in the search space as the environment size increases. Additionally, the previous methods have only been tested with up to 350 robots in simulations, while practical warehouses could host thousands of robots. In this paper, instead of optimizing environments, we propose to optimize Neural Cellular Automata (NCA) environment generators via QD algorithms. We train a collection of NCA generators with QD algorithms in small environments and then generate arbitrarily large environments from the generators at test time. We show that NCA environment generators maintain consistent, regularized patterns regardless of environment size, significantly enhancing the scalability of multi-robot systems in two different domains with up to 2,350 robots. Additionally, we demonstrate that our method scales a single-agent reinforcement learning policy to arbitrarily large environments with similar patterns.