Federated learning (FL), as an emerging distributed machine learning paradigm, allows a mass of edge devices to collaboratively train a global model while preserving privacy. In this tutorial, we focus on FL via over-the-air computation (AirComp), which is proposed to reduce the communication overhead for FL over wireless networks at the cost of compromising in the learning performance due to model aggregation error arising from channel fading and noise. We first provide a comprehensive study on the convergence of AirComp-based FedAvg (AirFedAvg) algorithms under both strongly convex and non-convex settings with constant and diminishing learning rates in the presence of data heterogeneity. Through convergence and asymptotic analysis, we characterize the impact of aggregation error on the convergence bound and provide insights for system design with convergence guarantees. Then we derive convergence rates for AirFedAvg algorithms for strongly convex and non-convex objectives. For different types of local updates that can be transmitted by edge devices (i.e., local model, gradient, and model difference), we reveal that transmitting local model in AirFedAvg may cause divergence in the training procedure. In addition, we consider more practical signal processing schemes to improve the communication efficiency and further extend the convergence analysis to different forms of model aggregation error caused by these signal processing schemes. Extensive simulation results under different settings of objective functions, transmitted local information, and communication schemes verify the theoretical conclusions.

In computational chemistry, crystal structure prediction (CSP) is an optimization problem that involves discovering the lowest energy stable crystal structure for a given chemical formula. This problem is challenging as it requires discovering globally optimal designs with the lowest energies on complex manifolds. One approach to tackle this problem involves building simulators based on density functional theory (DFT) followed by running search in simulation, but these simulators are painfully slow. In this paper, we study present and study an alternate, data-driven approach to crystal structure prediction: instead of directly searching for the most stable structures in simulation, we train a surrogate model of the crystal formation energy from a database of existing crystal structures, and then optimize this model with respect to the parameters of the crystal structure. This surrogate model is trained to be conservative so as to prevent exploitation of its errors by the optimizer. To handle optimization in the non-Euclidean space of crystal structures, we first utilize a state-of-the-art graph diffusion auto-encoder (CD-VAE) to convert a crystal structure into a vector-based search space and then optimize a conservative surrogate model of the crystal energy, trained on top of this vector representation. We show that our approach, dubbed LCOMs (latent conservative objective models), performs comparably to the best current approaches in terms of success rate of structure prediction, while also drastically reducing computational cost.

Nature-inspired metaheuristic algorithms are important components of artificial intelligence, and are increasingly used across disciplines to tackle various types of challenging optimization problems. We apply a newly proposed nature-inspired metaheuristic algorithm called competitive swarm optimizer with mutated agents (CSO-MA) and demonstrate its flexibility and out-performance relative to its competitors in a variety of optimization problems in the statistical sciences. In particular, we show the algorithm is efficient and can incorporate various cost structures or multiple user-specified nonlinear constraints. Our applications include (i) finding maximum likelihood estimates of parameters in a single cell generalized trend model to study pseudotime in bioinformatics, (ii) estimating parameters in a commonly used Rasch model in education research, (iii) finding M-estimates for a Cox regression in a Markov renewal model and (iv) matrix completion to impute missing values in a two compartment model. In addition we discuss applications to (v) select variables optimally in an ecology problem and (vi) design a car refueling experiment for the auto industry using a logistic model with multiple interacting factors.

Optimizing a machine learning pipeline for a task at hand requires careful configuration of various hyperparameters, typically supported by an AutoML system that optimizes the hyperparameters for the given training dataset. Yet, depending on the AutoML system's own second-order meta-configuration, the performance of the AutoML process can vary significantly. Current AutoML systems cannot automatically adapt their own configuration to a specific use case. Further, they cannot compile user-defined application constraints on the effectiveness and efficiency of the pipeline and its generation. In this paper, we propose CAML, which uses meta-learning to automatically adapt its own AutoML parameters, such as the search strategy, the validation strategy, and the search space, for a task at hand. The dynamic AutoML strategy of CAML takes user-defined constraints into account and obtains constraint-satisfying pipelines with high predictive performance.

In data-driven optimization, the sample performance of the obtained decision typically incurs an optimistic bias against the true performance, a phenomenon commonly known as the Optimizer's Curse and intimately related to overfitting in machine learning. Common techniques to correct this bias, such as cross-validation, require repeatedly solving additional optimization problems and are therefore computationally expensive. We develop a general bias correction approach, building on what we call Optimizer's Information Criterion (OIC), that directly approximates the first-order bias and does not require solving any additional optimization problems. Our OIC generalizes the celebrated Akaike Information Criterion to evaluate the objective performance in data-driven optimization, which crucially involves not only model fitting but also its interplay with the downstream optimization. As such it can be used for decision selection instead of only model selection. We apply our approach to a range of data-driven optimization formulations comprising empirical and parametric models, their regularized counterparts, and furthermore contextual optimization. Finally, we provide numerical validation on the superior performance of our approach under synthetic and real-world datasets.

Recent works have brought attention to the vulnerability of Federated Learning (FL) systems to gradient leakage attacks. Such attacks exploit clients' uploaded gradients to reconstruct their sensitive data, thereby compromising the privacy protection capability of FL. In response, various defense mechanisms have been proposed to mitigate this threat by manipulating the uploaded gradients. Unfortunately, empirical evaluations have demonstrated limited resilience of these defenses against sophisticated attacks, indicating an urgent need for more effective defenses. In this paper, we explore a novel defensive paradigm that departs from conventional gradient perturbation approaches and instead focuses on the construction of robust data. Intuitively, if robust data exhibits low semantic similarity with clients' raw data, the gradients associated with robust data can effectively obfuscate attackers. To this end, we design Refiner that jointly optimizes two metrics for privacy protection and performance maintenance. The utility metric is designed to promote consistency between the gradients of key parameters associated with robust data and those derived from clients' data, thus maintaining model performance. Furthermore, the privacy metric guides the generation of robust data towards enlarging the semantic gap with clients' data. Theoretical analysis supports the effectiveness of Refiner, and empirical evaluations on multiple benchmark datasets demonstrate the superior defense effectiveness of Refiner at defending against state-of-the-art attacks.

Recently, machine learning, particularly message-passing graph neural networks (MPNNs), has gained traction in enhancing exact optimization algorithms. For example, MPNNs speed up solving mixed-integer optimization problems by imitating computational intensive heuristics like strong branching, which entails solving multiple linear optimization problems (LPs). Despite the empirical success, the reasons behind MPNNs' effectiveness in emulating linear optimization remain largely unclear. Here, we show that MPNNs can simulate standard interior-point methods for LPs, explaining their practical success. Furthermore, we highlight how MPNNs can serve as a lightweight proxy for solving LPs, adapting to a given problem instance distribution. Empirically, we show that MPNNs solve LP relaxations of standard combinatorial optimization problems close to optimality, often surpassing conventional solvers and competing approaches in solving time.

Constrained environments are common in practical applications of manipulating deformable linear objects (DLOs), where movements of both DLOs and robots should be constrained. This task is high-dimensional and highly constrained owing to the highly deformable DLOs, dual-arm robots with high degrees of freedom, and 3-D complex environments, which render global planning challenging. Furthermore, accurate DLO models needed by planning are often unavailable owing to their strong nonlinearity and diversity, resulting in unreliable planned paths. This article focuses on the global moving and shaping of DLOs in constrained environments by dual-arm robots. The main objectives are 1) to efficiently and accurately accomplish this task, and 2) to achieve generalizable and robust manipulation of various DLOs. To this end, we propose a complementary framework with whole-body planning and control using appropriate DLO model representations. First, a global planner is proposed to efficiently find feasible solutions based on a simplified DLO energy model, which considers the full system states and all constraints to plan more reliable paths. Then, a closed-loop manipulation scheme is proposed to compensate for the modeling errors and enhance the robustness and accuracy, which incorporates a model predictive controller that real-time adjusts the robot motion based on an adaptive DLO motion model. The key novelty is that our framework can efficiently solve the high-dimensional problem subject to multiple constraints and generalize to various DLOs without elaborate model identifications. Experiments demonstrate that our framework can accomplish considerably more complicated tasks than existing works, with significantly higher efficiency, generalizability, and reliability.

While machine learning (ML) has made significant contributions to the biopharmaceutical field, its applications are still in the early stages in terms of providing direct support for quality-by-design based development and manufacturing of biopharmaceuticals, hindering the enormous potential for bioprocesses automation from their development to manufacturing. However, the adoption of ML-based models instead of conventional multivariate data analysis methods is significantly increasing due to the accumulation of large-scale production data. This trend is primarily driven by the real-time monitoring of process variables and quality attributes of biopharmaceutical products through the implementation of advanced process analytical technologies. Given the complexity and multidimensionality of a bioproduct design, bioprocess development, and product manufacturing data, ML-based approaches are increasingly being employed to achieve accurate, flexible, and high-performing predictive models to address the problems of analytics, monitoring, and control within the biopharma field. This paper aims to provide a comprehensive review of the current applications of ML solutions in a bioproduct design, monitoring, control, and optimisation of upstream, downstream, and product formulation processes. Finally, this paper thoroughly discusses the main challenges related to the bioprocesses themselves, process data, and the use of machine learning models in biopharmaceutical process development and manufacturing. Moreover, it offers further insights into the adoption of innovative machine learning methods and novel trends in the development of new digital biopharma solutions.

The core principle of Variational Inference (VI) is to convert the statistical inference problem of computing complex posterior probability densities into a tractable optimization problem. This property enables VI to be faster than several sampling-based techniques. However, the traditional VI algorithm is not scalable to large data sets and is unable to readily infer out-of-bounds data points without re-running the optimization process. Recent developments in the field, like stochastic-, black box-, and amortized-VI, have helped address these issues. Generative modeling tasks nowadays widely make use of amortized VI for its efficiency and scalability, as it utilizes a parameterized function to learn the approximate posterior density parameters. In this paper, we review the mathematical foundations of various VI techniques to form the basis for understanding amortized VI. Additionally, we provide an overview of the recent trends that address several issues of amortized VI, such as the amortization gap, generalization issues, inconsistent representation learning, and posterior collapse. Finally, we analyze alternate divergence measures that improve VI optimization.