Gradient-enhanced Kriging (GE-Kriging) is a well-established surrogate modelling technique for approximating expensive computational models. However, it tends to get impractical for high-dimensional problems due to the size of the inherent correlation matrix and the associated high-dimensional hyper-parameter tuning problem. To address these issues, a new method, called sliced GE-Kriging (SGE-Kriging), is developed in this paper for reducing both the size of the correlation matrix and the number of hyper-parameters. We first split the training sample set into multiple slices, and invoke Bayes' theorem to approximate the full likelihood function via a sliced likelihood function, in which multiple small correlation matrices are utilized to describe the correlation of the sample set rather than one large one. Then, we replace the original high-dimensional hyper-parameter tuning problem with a low-dimensional counterpart by learning the relationship between the hyper-parameters and the derivative-based global sensitivity indices. The performance of SGE-Kriging is finally validated by means of numerical experiments with several benchmarks and a high-dimensional aerodynamic modeling problem. The results show that the SGE-Kriging model features an accuracy and robustness that is comparable to the standard one but comes at much less training costs. The benefits are most evident for high-dimensional problems with tens of variables.

The conflict between stiffness and toughness is a fundamental problem in engineering materials design. However, the systematic discovery of microstructured composites with optimal stiffness-toughness trade-offs has never been demonstrated, hindered by the discrepancies between simulation and reality and the lack of data-efficient exploration of the entire Pareto front. We introduce a generalizable pipeline that integrates physical experiments, numerical simulations, and artificial neural networks to address both challenges. Without any prescribed expert knowledge of material design, our approach implements a nested-loop proposal-validation workflow to bridge the simulation-to-reality gap and discover microstructured composites that are stiff and tough with high sample efficiency. Further analysis of Pareto-optimal designs allows us to automatically identify existing toughness enhancement mechanisms, which were previously discovered through trial-and-error or biomimicry. On a broader scale, our method provides a blueprint for computational design in various research areas beyond solid mechanics, such as polymer chemistry, fluid dynamics, meteorology, and robotics.

This paper introduces a novel two-stage machine learning-based surrogate modeling framework to address inverse problems in scientific and engineering fields. In the first stage of the proposed framework, a machine learning model termed the "learner" identifies a limited set of candidates within the input design space whose predicted outputs closely align with desired outcomes. Subsequently, in the second stage, a separate surrogate model, functioning as an "evaluator," is employed to assess the reduced candidate space generated in the first stage. This evaluation process eliminates inaccurate and uncertain solutions, guided by a user-defined coverage level. The framework's distinctive contribution is the integration of conformal inference, providing a versatile and efficient approach that can be widely applicable. To demonstrate the effectiveness of the proposed framework compared to conventional single-stage inverse problems, we conduct several benchmark tests and investigate an engineering application focused on the micromechanical modeling of fiber-reinforced composites. The results affirm the superiority of our proposed framework, as it consistently produces more reliable solutions. Therefore, the introduced framework offers a unique perspective on fostering interactions between machine learning-based surrogate models in real-world applications.

Assessing the validity of a real-world system with respect to given quality criteria is a common yet costly task in industrial applications due to the vast number of required real-world tests. Validating such systems by means of simulation offers a promising and less expensive alternative, but requires an assessment of the simulation accuracy and therefore end-to-end measurements. Additionally, covariate shifts between simulations and actual usage can cause difficulties for estimating the reliability of such systems. In this work, we present a validation method that propagates bounds on distributional discrepancy measures through a composite system, thereby allowing us to derive an upper bound on the failure probability of the real system from potentially inaccurate simulations. Each propagation step entails an optimization problem, where -- for measures such as maximum mean discrepancy (MMD) -- we develop tight convex relaxations based on semidefinite programs. We demonstrate that our propagation method yields valid and useful bounds for composite systems exhibiting a variety of realistic effects. In particular, we show that the proposed method can successfully account for data shifts within the experimental design as well as model inaccuracies within the simulation.

This paper considers the problem of offline optimization, where the objective function is unknown except for a collection of ``offline" data examples. While recent years have seen a flurry of work on applying various machine learning techniques to the offline optimization problem, the majority of these work focused on learning a surrogate of the unknown objective function and then applying existing optimization algorithms. While the idea of modeling the unknown objective function is intuitive and appealing, from the learning point of view it also makes it very difficult to tune the objective of the learner according to the objective of optimization. Instead of learning and then optimizing the unknown objective function, in this paper we take on a less intuitive but more direct view that optimization can be thought of as a process of sampling from a generative model. To learn an effective generative model from the offline data examples, we consider the standard technique of ``re-weighting", and our main technical contribution is a probably approximately correct (PAC) lower bound on the natural optimization objective, which allows us to jointly learn a weight function and a score-based generative model. The robustly competitive performance of the proposed approach is demonstrated via empirical studies using the standard offline optimization benchmarks.

Decentralized optimization methods often entail information exchange between neighbors. Transmission failures can happen due to network congestion, hardware/software issues, communication outage, and other factors. In this paper, we investigate the random link failure problem in decentralized multi-task online convex optimization, where agents have individual decisions that are coupled with each other via pairwise constraints. Although widely used in constrained optimization, conventional saddle-point algorithms are not directly applicable here because of random packet dropping. To address this issue, we develop a robust decentralized saddle-point algorithm against random link failures with heterogeneous probabilities by replacing the missing decisions of neighbors with their latest received values. Then, by judiciously bounding the accumulated deviation stemming from this replacement, we first establish that our algorithm achieves $\mathcal{O}(\sqrt{T})$ regret and $\mathcal{O}(T^\frac{3}{4})$ constraint violations for the full information scenario, where the complete information on the local cost function is revealed to each agent at the end of each time slot. These two bounds match, in order sense, the performance bounds of algorithms with perfect communications. Further, we extend our algorithm and analysis to the two-point bandit feedback scenario, where only the values of the local cost function at two random points are disclosed to each agent sequentially. Performance bounds of the same orders as the full information case are derived. Finally, we corroborate the efficacy of the proposed algorithms and the analytical results through numerical simulations.

This study tasckles the problem of many-objective sequence optimization for semi-automated robotic disassembly operations. To this end, we employ a many-objective genetic algorithm (MaOGA) algorithm inspired by the Non-dominated Sorting Genetic Algorithm (NSGA)-III, along with robotic-disassembly-oriented constraints and objective functions derived from geometrical and robot simulations using 3-dimensional (3D) geometrical information stored in a 3D Computer-Aided Design (CAD) model of the target product. The MaOGA begins by generating a set of initial chromosomes based on a contact and connection graph (CCG), rather than random chromosomes, to avoid falling into a local minimum and yield repeatable convergence. The optimization imposes constraints on feasibility and stability as well as objective functions regarding difficulty, efficiency, prioritization, and allocability to generate a sequence that satisfies many preferred conditions under mandatory requirements for semi-automated robotic disassembly. The NSGA-III-inspired MaOGA also utilizes non-dominated sorting and niching with reference lines to further encourage steady and stable exploration and uniformly lower the overall evaluation values. Our sequence generation experiments for a complex product (36 parts) demonstrated that the proposed method can consistently produce feasible and stable sequences with a 100% success rate, bringing the multiple preferred conditions closer to the optimal solution required for semi-automated robotic disassembly operations.

Sample efficiency is crucial in optimization, particularly in black-box scenarios characterized by expensive evaluations and zeroth-order feedback. When computing resources are plentiful, Bayesian optimization is often favored over evolution strategies. In this paper, we introduce a full invariance oriented evolution strategies algorithm, derived from its corresponding framework, that effectively rivals the leading Bayesian optimization method in tasks with dimensions at the upper limit of Bayesian capability. Specifically, we first build the framework InvIGO that fully incorporates historical information while retaining the full invariant and computational complexity. We then exemplify InvIGO on multi-dimensional Gaussian, which gives an invariant and scalable optimizer SynCMA . The theoretical behavior and advantages of our algorithm over other Gaussian-based evolution strategies are further analyzed. Finally, We benchmark SynCMA against leading algorithms in Bayesian optimization and evolution strategies on various high dimension tasks, in cluding Mujoco locomotion tasks, rover planning task and synthetic functions. In all scenarios, SynCMA demonstrates great competence, if not dominance, over other algorithms in sample efficiency, showing the underdeveloped potential of property oriented evolution strategies.

This paper investigates group distributionally robust optimization (GDRO), with the purpose to learn a model that performs well over $m$ different distributions. First, we formulate GDRO as a stochastic convex-concave saddle-point problem, and demonstrate that stochastic mirror descent (SMD), using $m$ samples in each iteration, achieves an $O(m (\log m)/\epsilon^2)$ sample complexity for finding an $\epsilon$-optimal solution, which matches the $\Omega(m/\epsilon^2)$ lower bound up to a logarithmic factor. Then, we make use of techniques from online learning to reduce the number of samples required in each round from $m$ to $1$, keeping the same sample complexity. Specifically, we cast GDRO as a two-players game where one player simply performs SMD and the other executes an online algorithm for non-oblivious multi-armed bandits. Next, we consider a more practical scenario where the number of samples that can be drawn from each distribution is different, and propose a novel formulation of weighted GDRO, which allows us to derive distribution-dependent convergence rates. Denote by $n_i$ the sample budget for the $i$-th distribution, and assume $n_1 \geq n_2 \geq \cdots \geq n_m$. In the first approach, we incorporate non-uniform sampling into SMD such that the sample budget is satisfied in expectation, and prove that the excess risk of the $i$-th distribution decreases at an $O(\sqrt{n_1 \log m}/n_i)$ rate. In the second approach, we use mini-batches to meet the budget exactly and also reduce the variance in stochastic gradients, and then leverage stochastic mirror-prox algorithm, which can exploit small variances, to optimize a carefully designed weighted GDRO problem. Under appropriate conditions, it attains an $O((\log m)/\sqrt{n_i})$ convergence rate, which almost matches the optimal $O(\sqrt{1/n_i})$ rate of only learning from the $i$-th distribution with $n_i$ samples.

The distribution shifts between training and test data typically undermine the performance of models. In recent years, lots of work pays attention to domain generalization (DG) where distribution shifts exist, and target data are unseen. Despite the progress in algorithm design, two foundational factors have long been ignored: 1) the optimization for regularization-based objectives, and 2) the model selection for DG since no knowledge about the target domain can be utilized. In this paper, we propose Mixup guided optimization and selection techniques for DG. For optimization, we utilize an adapted Mixup to generate an out-of-distribution dataset that can guide the preference direction and optimize with Pareto optimization. For model selection, we generate a validation dataset with a closer distance to the target distribution, and thereby it can better represent the target data. We also present some theoretical insights behind our proposals. Comprehensive experiments demonstrate that our model optimization and selection techniques can largely improve the performance of existing domain generalization algorithms and even achieve new state-of-the-art results.