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.

Discrete optimization problems often arise in deep learning tasks, despite the fact that neural networks typically operate on continuous data. One class of these problems involve objective functions which depend on neural networks, but optimization variables which are discrete. Although the discrete optimization literature provides efficient algorithms, they are still impractical in these settings due to the high cost of an objective function evaluation, which involves a neural network forward-pass. In particular, they require $O(n)$ complexity per iteration, but real data such as point clouds have values of $n$ in thousands or more. In this paper, we investigate a score-based approximation framework to solve such problems. This framework uses a score function as a proxy for the marginal gain of the objective, leveraging embeddings of the discrete variables and speed of auto-differentiation frameworks to compute backward-passes in parallel. We experimentally demonstrate, in adversarial set classification tasks, that our method achieves a superior trade-off in terms of speed and solution quality compared to heuristic methods.

Byzantine robustness is an essential feature of algorithms for certain distributed optimization problems, typically encountered in collaborative/federated learning. These problems are usually huge-scale, implying that communication compression is also imperative for their resolution. These factors have spurred recent algorithmic and theoretical developments in the literature of Byzantine-robust learning with compression. In this paper, we contribute to this research area in two main directions. First, we propose a new Byzantine-robust method with compression -- Byz-DASHA-PAGE -- and prove that the new method has better convergence rate (for non-convex and Polyak-Lojasiewicz smooth optimization problems), smaller neighborhood size in the heterogeneous case, and tolerates more Byzantine workers under over-parametrization than the previous method with SOTA theoretical convergence guarantees (Byz-VR-MARINA). Secondly, we develop the first Byzantine-robust method with communication compression and error feedback -- Byz-EF21 -- along with its bidirectional compression version -- Byz-EF21-BC -- and derive the convergence rates for these methods for non-convex and Polyak-Lojasiewicz smooth case. We test the proposed methods and illustrate our theoretical findings in the numerical experiments.

Over the past few years, there have been numerous works towards advancing the generalization capability of robots, among which learning from demonstrations (LfD) has drawn much attention by virtue of its user-friendly and data-efficient nature. While many LfD solutions have been reported, a key question has not been properly addressed: how can we evaluate the generalization performance of LfD? For instance, when a robot draws a letter that needs to pass through new desired points, how does it ensure the new trajectory maintains a similar shape to the demonstration? This question becomes more relevant when a new task is significantly far from the demonstrated region. To tackle this issue, a user often resorts to manual tuning of the hyperparameters of an LfD approach until a satisfactory trajectory is attained. In this paper, we aim to provide closed-loop evaluative feedback for LfD and optimize LfD in an automatic fashion. Specifically, we consider dynamical movement primitives (DMP) and kernelized movement primitives (KMP) as examples and develop a generic optimization framework capable of measuring the generalization performance of DMP and KMP and auto-optimizing their hyperparameters without any human inputs. Evaluations including a peg-in-hole task and a pushing task on a real robot evidence the applicability of our framework.