We describe a convergence acceleration technique for generic optimization problems. Our scheme computes estimates of the optimum from a nonlinear average of the iterates produced by any optimization method. The weights in this average are computed via a simple and small linear system, whose solution can be updated online. This acceleration scheme runs in parallel to the base algorithm, providing improved estimates of the solution on the fly, while the original optimization method is running. Numerical experiments are detailed on classical classification problems.

Out-of-distribution (OoD) generalization occurs when representation learning encounters a distribution shift. This occurs frequently in practice when training and testing data come from different environments. Covariate shift is a type of distribution shift that occurs only in the input data, while the concept distribution stays invariant. We propose RIA - Regularization for Invariance with Adversarial training, a new method for OoD generalization under convariate shift. Motivated by an analogy to $Q$-learning, it performs an adversarial exploration for counterfactual data environments. These new environments are induced by adversarial label invariant data augmentations that prevent a collapse to an in-distribution trained learner. It works with many existing OoD generalization methods for covariate shift that can be formulated as constrained optimization problems. We develop an alternating gradient descent-ascent algorithm to solve the problem in the context of causally generated graph data, and perform extensive experiments on OoD graph classification for various kinds of synthetic and natural distribution shifts. We demonstrate that our method can achieve high accuracy compared with OoD baselines.

Abstract--Recovering latent structure from count data has received considerable attention in network inference, particularly when one seeks both cross-group interactions and within-group similarity patterns in bipartite networks, which is widely used in ecology research. Such networks are often sparse and inherently imperfect in their detection. Existing models mainly focus on interaction recovery, while the induced similarity graphs are much less studied. Moreover, sparsity is often not controlled, and scale is unbalanced, leading to oversparse or poorly rescaled estimates with degrading structural recovery. We impose nonconvex ℓ1/2 regularization on the latent similarity and connectivity structures to promote sparsity within-group similarity and cross-group connectivity with better relative scale. To solve it, we develop an ADMM-based algorithm with adaptive penalization and scale-aware initialization and establish its asymptotic feasibility and KKT stationarity of cluster points under mild regularity conditions. Experiments on synthetic and real-world ecological datasets demonstrate improved recovery of latent factors and similarity/connectivity structure relative to existing baselines. Index Terms--augmented Lagrangian, nonconvex nonsmooth optimization, nonnegative matrix factorization, link prediction, ecological network inference, structured sparse recovery I. INTRODUCTION This setting is inherent in sensing and monitoring applications [3], [4], where observations, such as counts, are obtained via an imperfect sampling process. In this paper, we are interested in ecological interaction networks describing how species associate with locations and how environments shape biodiversity patterns [5], [6].

Generative modeling within constrained sets is essential for scientific and engineering applications involving physical, geometric, or safety requirements (e.g., molecular generation, robotics). We present a unified framework for constrained diffusion models on generic nonconvex feasible sets $Σ$ that simultaneously enforces equality and inequality constraints throughout the diffusion process. Our framework incorporates both overdamped and underdamped dynamics for forward and backward sampling. A key algorithmic innovation is a computationally efficient landing mechanism that replaces costly and often ill-defined projections onto $Σ$, ensuring feasibility without iterative Newton solves or projection failures. By leveraging underdamped dynamics, we accelerate mixing toward the prior distribution, effectively alleviating the high simulation costs typically associated with constrained diffusion. Empirically, this approach reduces function evaluations and memory usage during both training and inference while preserving sample quality. On benchmarks featuring equality and mixed constraints, our method achieves comparable sample quality to state-of-the-art baselines while significantly reducing computational cost, providing a practical and scalable solution for diffusion on nonconvex feasible sets.

To obtain more accurate model parameters and improve prediction accuracy, we proposed a regularized Kriging model that penalizes the hyperparameter theta in the Gaussian stochastic process, termed the Theta-regularized Kriging. We derived the optimization problem for this model from a maximum likelihood perspective. Additionally, we presented specific implementation details for the iterative process, including the regularized optimization algorithm and the geometric search cross-validation tuning algorithm. Three distinct penalty methods, Lasso, Ridge, and Elastic-net regularization, were meticulously considered. Meanwhile, the proposed Theta-regularized Kriging models were tested on nine common numerical functions and two practical engineering examples. The results demonstrate that, compared with other penalized Kriging models, the proposed model performs better in terms of accuracy and stability.

Lion optimizer is a popular learning-based optimization algorithm in machine learning, which shows impressive performance in training many deep learning models. Although convergence property of the Lion optimizer has been studied, its generalization analysis is still missing. To fill this gap, we study generalization property of the Lion via algorithmic stability based on the mathematical induction. Specifically, we prove that the Lion has a generalization error of $O(\frac{1}{Nτ^T})$, where $N$ is training sample size, and $τ>0$ denotes the smallest absolute value of non-zero element in gradient estimator, and $T$ is the total iteration number. In addition, we obtain an interesting byproduct that the SignSGD algorithm has the same generalization error as the Lion. To enhance generalization of the Lion, we design a novel efficient Cautious Lion (i.e., CLion) optimizer by cautiously using sign function. Moreover, we prove that our CLion has a lower generalization error of $O(\frac{1}{N})$ than $O(\frac{1}{Nτ^T})$ of the Lion, since the parameter $τ$ generally is very small. Meanwhile, we study convergence property of our CLion optimizer, and prove that our CLion has a fast convergence rate of $O(\frac{\sqrt{d}}{T^{1/4}})$ under $\ell_1$-norm of gradient for nonconvex stochastic optimization, where $d$ denotes the model dimension. Extensive numerical experiments demonstrate effectiveness of our CLion optimizer.

Antibody lead optimization is inherently a multi-objective challenge in drug discovery. Achieving a balance between different drug-like properties is crucial for the development of viable candidates, and this search becomes exponentially challenging as desired properties grow. The ever-growing zoo of sophisticated in silico tools for predicting antibody properties calls for an efficient joint optimization procedure to overcome resource-intensive sequential filtering pipelines. We present BOAT, a versatile Bayesian optimization framework for multi-property antibody engineering. Our `plug-and-play' framework couples uncertainty-aware surrogate modeling with a genetic algorithm to jointly optimize various predicted antibody traits while enabling efficient exploration of sequence space. Through systematic benchmarking against genetic algorithms and newer generative learning approaches, we demonstrate competitive performance with state-of-the-art methods for multi-objective protein optimization. We identify clear regimes where surrogate-driven optimization outperforms expensive generative approaches and establish practical limits imposed by sequence dimensionality and oracle costs.

We introduce Multistage Conditional Compositional Optimization (MCCO) as a new paradigm for decision-making under uncertainty that combines aspects of multistage stochastic programming and conditional stochastic optimization. MCCO minimizes a nest of conditional expectations and nonlinear cost functions. It has numerous applications and arises, for example, in optimal stopping, linear-quadratic regulator problems, distributionally robust contextual bandits, as well as in problems involving dynamic risk measures. The naïve nested sampling approach for MCCO suffers from the curse of dimensionality familiar from scenario tree-based multistage stochastic programming, that is, its scenario complexity grows exponentially with the number of nests. We develop new multilevel Monte Carlo techniques for MCCO whose scenario complexity grows only polynomially with the desired accuracy.

The robust low-rank tensor completion problem addresses the challenge of recovering corrupted high-dimensional tensor data with missing entries, outliers, and sparse noise commonly found in real-world applications. Existing methodologies have encountered fundamental limitations due to their reliance on uniform regularization schemes, particularly the tensor nuclear norm and $\ell_1$ norm regularization approaches, which indiscriminately apply equal shrinkage to all singular values and sparse components, thereby compromising the preservation of critical tensor structures. The proposed tensor weighted correlated total variation (TWCTV) regularizer addresses these shortcomings through an $M$-product framework that combines a weighted Schatten-$p$ norm on gradient tensors for low-rankness with smoothness enforcement and weighted sparse components for noise suppression. The proposed weighting scheme adaptively reduces the thresholding level to preserve both dominant singular values and sparse components, thus improving the reconstruction of critical structural elements and nuanced details in the recovered signal. Through a systematic algorithmic approach, we introduce an enhanced alternating direction method of multipliers (ADMM) that offers both computational efficiency and theoretical substantiation, with convergence properties comprehensively analyzed within the $M$-product framework.Comprehensive numerical evaluations across image completion, denoising, and background subtraction tasks validate the superior performance of this approach relative to established benchmark methods.

In optimization problems, some variable subsets may have a joint non-linear or non-monotonical influence on the function value. Therefore, knowledge of variable dependencies may be crucial for effective optimization, and many state-of-the-art optimizers leverage it to improve performance. However, some real-world problem instances may be the subject of noise of various origins. In such a case, variable dependencies relevant to optimization may be hard or impossible to tell using dependency checks sufficient for problems without noise, making highly effective operators, e.g., Partition Crossover (PX), useless. Therefore, we use Statistical Linkage Learning (SLL) to decompose problems with noise and propose a new SLL-dedicated mask construction algorithm. We prove that if the quality of the SLL-based decomposition is sufficiently high, the proposed clustering algorithm yields masks equivalent to PX masks for the noise-free instances. The experiments show that the optimizer using the proposed mechanisms remains equally effective despite the noise level and outperforms state-of-the-art optimizers for the problems with high noise.