Bi-level optimization, especially the gradient-based category, has been widely used in the deep learning community including hyperparameter optimization and meta-knowledge extraction. Bi-level optimization embeds one problem within another and the gradient-based category solves the outer-level task by computing the hypergradient, which is much more efficient than classical methods such as the evolutionary algorithm. In this survey, we first give a formal definition of the gradient-based bi-level optimization. Next, we delineate criteria to determine if a research problem is apt for bi-level optimization and provide a practical guide on structuring such problems into a bi-level optimization framework, a feature particularly beneficial for those new to this domain. More specifically, there are two formulations: the single-task formulation to optimize hyperparameters such as regularization parameters and the distilled data, and the multi-task formulation to extract meta-knowledge such as the model initialization. With a bi-level formulation, we then discuss four bi-level optimization solvers to update the outer variable including explicit gradient update, proxy update, implicit function update, and closed-form update. Finally, we wrap up the survey by highlighting two prospective future directions: (1) Effecctive Data Optimization for Science examined through the lens of task formulation.

Generalization bounds are a critical tool to assess the training data requirements of Quantum Machine Learning (QML). Recent work has established guarantees for in-distribution generalization of quantum neural networks (QNNs), where training and testing data are drawn from the same data distribution. However, there are currently no results on out-of-distribution generalization in QML, where we require a trained model to perform well even on data drawn from a different distribution to the training distribution. Here, we prove out-of-distribution generalization for the task of learning an unknown unitary. In particular, we show that one can learn the action of a unitary on entangled states having trained only product states. Since product states can be prepared using only single-qubit gates, this advances the prospects of learning quantum dynamics on near term quantum hardware, and further opens up new methods for both the classical and quantum compilation of quantum circuits.

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.

We present a non-convex optimization algorithm metaheuristic, based on the training of a deep generative network, which enables effective searching within continuous, ultra-high dimensional landscapes. During network training, populations of sampled local gradients are utilized within a customized loss function to evolve the network output distribution function towards one peak at high-performing optima. The deep network architecture is tailored to support progressive growth over the course of training, which allows the algorithm to manage the curse of dimensionality characteristic of high-dimensional landscapes. We apply our concept to a range of standard optimization problems with dimensions as high as one thousand and show that our method performs better with fewer function evaluations compared to state-of-the-art algorithm benchmarks. We also discuss the role of deep network over-parameterization, loss function engineering, and proper network architecture selection in optimization, and why the required batch size of sampled local gradients is independent of problem dimension. These concepts form the foundation for a new class of algorithms that utilize customizable and expressive deep generative networks to solve non-convex optimization problems.

The load planning problem is a critical challenge in service network design for parcel carriers: it decides how many trailers (or loads) to assign for dispatch over time between pairs of terminals. Another key challenge is to determine a flow plan, which specifies how parcel volumes are assigned to planned loads. This paper considers the Dynamic Load Planning Problem (DLPP) that considers both flow and load planning challenges jointly to adjust loads and flows as the demand forecast changes over time before the day of operations. The paper aims at developing a decision-support tool to inform planners making these decisions at terminals across the network. The paper formulates the DLPP as a MIP and shows that it admits a large number of symmetries in a network where each commodity can be routed through primary and alternate paths. As a result, an optimization solver may return fundamentally different solutions to closely related problems, confusing planners and reducing trust in optimization. To remedy this limitation, the paper proposes a Goal-Directed Optimization that eliminates those symmetries by generating optimal solutions staying close to a reference plan. The paper also proposes an optimization proxy to address the computational challenges of the optimization models. The proxy combines a machine learning model and a feasibility restoration model and finds solutions that satisfy real-time constraints imposed by planners-in-the-loop. An extensive computational study on industrial instances shows that the optimization proxy is around 10 times faster than the commercial solver in obtaining the same quality solutions and orders of magnitude faster for generating solutions that are consistent with each other. The proposed approach also demonstrates the benefits of the DLPP for load consolidation, and the significant savings obtained from combining machine learning and optimization.

A major challenge in reinforcement learning is to develop practical, sample-efficient algorithms for exploration in high-dimensional domains where generalization and function approximation is required. Low-Rank Markov Decision Processes -- where transition probabilities admit a low-rank factorization based on an unknown feature embedding -- offer a simple, yet expressive framework for RL with function approximation, but existing algorithms are either (1) computationally intractable, or (2) reliant upon restrictive statistical assumptions such as latent variable structure, access to model-based function approximation, or reachability. In this work, we propose the first provably sample-efficient algorithm for exploration in Low-Rank MDPs that is both computationally efficient and model-free, allowing for general function approximation and requiring no additional structural assumptions. Our algorithm, VoX, uses the notion of a generalized optimal design for the feature embedding as an efficiently computable basis for exploration, performing efficient optimal design computation by interleaving representation learning and policy optimization. Our analysis -- which is appealingly simple and modular -- carefully combines several techniques, including a new reduction from optimal design computation to policy optimization based on the Frank-Wolfe method, and an improved analysis of a certain minimax representation learning objective found in prior work.

We seek to extract a small number of representative scenarios from large and high-dimensional panel data that are consistent with sample moments. Among two novel algorithms, the first identifies scenarios that have not been observed before, and comes with a scenario-based representation of covariance matrices. The second proposal picks important data points from states of the world that have already realized, and are consistent with higher-order sample moment information. Both algorithms are efficient to compute, and lend themselves to consistent scenario-based modeling and high-dimensional numerical integration. Extensive numerical benchmarking studies and an application in portfolio optimization favor the proposed algorithms.

Robust explanations of machine learning models are critical to establishing human trust in the models. The top-$k$ intersection is widely used to evaluate the robustness of explanations. However, most existing attacking and defense strategies are based on $\ell_p$ norms, thus creating a mismatch between the evaluation and optimization objectives. To this end, we define explanation thickness for measuring top-$k$ salient features ranking stability, and design the \textit{R2ET} algorithm based on a novel tractable surrogate to maximize the thickness and stabilize the top salient features efficiently. Theoretically, we prove a connection between R2ET and adversarial training; using a novel multi-objective optimization formulation and a generalization error bound, we further prove that the surrogate objective can improve both the numerical and statistical stability of the explanations. Experiments with a wide spectrum of network architectures and data modalities demonstrate that R2ET attains higher explanation robustness under stealthy attacks while retaining model accuracy.

Community detection is a classic problem in network science with extensive applications in various fields. Among numerous approaches, the most common method is modularity maximization. Despite their design philosophy and wide adoption, heuristic modularity maximization algorithms rarely return an optimal partition or anything similar. We propose a specialized algorithm, Bayan, which returns partitions with a guarantee of either optimality or proximity to an optimal partition. At the core of the Bayan algorithm is a branch-and-cut scheme that solves an integer programming formulation of the modularity maximization problem to optimality or approximate it within a factor. We compare Bayan against 30 alternative community detection methods using structurally diverse synthetic and real networks. Our results demonstrate Bayan's distinctive accuracy and stability in retrieving ground-truth communities of standard benchmark graphs. Bayan is several times faster than open-source and commercial solvers for modularity maximization making it capable of finding optimal partitions for instances that cannot be optimized by any other existing method. Overall, our assessments point to Bayan as a suitable choice for exact maximization of modularity in real networks with up to 3000 edges (in their largest connected component) and approximating maximum modularity in larger instances on ordinary computers. A Python implementation of the Bayan algorithm (the bayanpy library) is publicly available through the package installer for Python (pip).

The optimization of the electrode manufacturing process is important for upscaling the application of Lithium Ion Batteries (LIBs) to cater for growing energy demand. In particular, LIB manufacturing is very important to be optimized because it determines the practical performance of the cells when the latter are being used in applications such as electric vehicles. In this study, we tackled the issue of high-performance electrodes for desired battery application conditions by proposing a powerful data-driven approach supported by a deterministic machine learning (ML)-assisted pipeline for bi-objective optimization of the electrochemical performance. This ML pipeline allows the inverse design of the process parameters to adopt in order to manufacture electrodes for energy or power applications. The latter work is an analogy to our previous work that supported the optimization of the electrode microstructures for kinetic, ionic, and electronic transport properties improvement. An electrochemical pseudo-two-dimensional model is fed with the electrode properties characterizing the electrode microstructures generated by manufacturing simulations and used to simulate the electrochemical performances. Secondly, the resulting dataset was used to train a deterministic ML model to implement fast bi-objective optimizations to identify optimal electrodes. Our results suggested a high amount of active material, combined with intermediate values of solid content in the slurry and calendering degree, to achieve the optimal electrodes.