In this paper, we study the inexact Moreau envelope Lagrangian (iMELa) method for solving smooth non-convex optimization problems over a simple polytope with additional convex inequality constraints. By incorporating a proximal term into the traditional Lagrangian function, the iMELa method approximately solves a convex optimization subproblem over the polyhedral set at each main iteration. Under the assumption of a local error bound condition for subsets of the feasible set defined by subsets of the constraints, we establish that the iMELa method can find an $\epsilon$-Karush-Kuhn-Tucker point with $\tilde O(\epsilon^{-2})$ gradient oracle complexity.

Applications such as adversarially robust training and Wasserstein Distributionally Robust Optimization (WDRO) can be naturally formulated as min-sum-max optimization problems. While this formulation can be rewritten as an equivalent min-max problem, the summation of max terms introduces computational challenges, including increased complexity and memory demands, which must be addressed. These challenges are particularly evident in WDRO, where existing tractable algorithms often rely on restrictive assumptions on the objective function, limiting their applicability to state-of-the-art machine learning problems such as the training of deep neural networks. This study introduces a novel stochastic smoothing framework based on the \mbox{log-sum-exp} function, efficiently approximating the max operator in min-sum-max problems. By leveraging the Clarke regularity of the max operator, we develop an iterative smoothing algorithm that addresses these computational difficulties and guarantees almost surely convergence to a Clarke/directional stationary point. We further prove that the proposed algorithm finds an $\epsilon$-scaled Clarke stationary point of the original problem, with a worst-case iteration complexity of $\widetilde{O}(\epsilon^{-3})$. Our numerical experiments demonstrate that our approach outperforms or is competitive with state-of-the-art methods in solving the newsvendor problem, deep learning regression, and adversarially robust deep learning. The results highlight that our method yields more accurate and robust solutions in these challenging problem settings.

We present a framework for generating universal semantic embeddings of chemical elements to advance materials inference and discovery. This framework leverages ElementBERT, a domain - specific BERT - based natural language processing model trained on 1.29 million abstracts of alloy - related scientific papers, to capture latent knowledge and contextual relationships specific to alloys. These semantic embeddings serve as robust elemental descriptors, consistently outperforming traditional empirical descriptors with significant improvements across multiple downstream tasks . These include predicting mechanical and transformation properties, classifying phase structures, and optimizing materials properties via Bayesian optimization. Applications to titanium alloys, high - entropy alloys, and shape memory alloys demonstrate up to 23% gains in prediction accuracy. Our results show that ElementBERT surpasses general - purpose BERT variants by encoding specialized alloy knowledge. By bridging contextual insights from scientific literature with quantitative inference, our framework accelerates the discovery and optimization of advanced materials, with potential applications extending beyond alloys to other material classes.

Many real-world problems, such as those with fairness constraints, involve complex expectation constraints and large datasets, necessitating the design of efficient stochastic methods to solve them. Most existing research focuses on cases with no {constraint} or easy-to-project constraints or deterministic constraints. In this paper, we consider nonconvex nonsmooth stochastic optimization problems with expectation constraints, for which we build a novel exact penalty model. We first show the relationship between the penalty model and the original problem. Then on solving the penalty problem, we present a single-loop SPIDER-type stochastic subgradient method, which utilizes the subgradients of both the objective and constraint functions, as well as the constraint function value at each iteration. Under certain regularity conditions (weaker than Slater-type constraint qualification or strong feasibility assumed in existing works), we establish an iteration complexity result of $O(\epsilon^{-4})$ to reach a near-$\epsilon$ stationary point of the penalized problem in expectation, matching the lower bound for such tasks. Building on the exact penalization, an $(\epsilon,\epsilon)$-KKT point of the original problem is obtained. For a few scenarios, our complexity of either the {objective} sample subgradient or the constraint sample function values can be lower than the state-of-the-art results by a factor of $\epsilon^{-2}$. Moreover, on solving two fairness-constrained problems, our method is significantly (up to 466 times) faster than the state-of-the-art algorithms, including switching subgradient method and inexact proximal point methods.

We present a novel class of projected gradient (PG) methods for minimizing a smooth but not necessarily convex function over a convex compact set. We first provide a novel analysis of the "vanilla" PG method, achieving the best-known iteration complexity for finding an approximate stationary point of the problem. We then develop an "auto-conditioned" projected gradient (AC-PG) variant that achieves the same iteration complexity without requiring the input of the Lipschitz constant of the gradient or any line search procedure. The key idea is to estimate the Lipschitz constant using first-order information gathered from the previous iterations, and to show that the error caused by underestimating the Lipschitz constant can be properly controlled. We then generalize the PG methods to the stochastic setting, by proposing a stochastic projected gradient (SPG) method and a variance-reduced stochastic gradient (VR-SPG) method, achieving new complexity bounds in different oracle settings. We also present auto-conditioned stepsize policies for both stochastic PG methods and establish comparable convergence guarantees.

We give a damped proximal augmented Lagrangian method (DPALM) for solving problems with a weakly-convex objective and convex linear/nonlinear constraints. Instead of taking a full stepsize, DPALM adopts a damped dual stepsize to ensure the boundedness of dual iterates. We show that DPALM can produce a (near) $\vareps$-KKT point within $O(\vareps^{-2})$ outer iterations if each DPALM subproblem is solved to a proper accuracy. In addition, we establish overall iteration complexity of DPALM when the objective is either a regularized smooth function or in a regularized compositional form. For the former case, DPALM achieves the complexity of $\widetilde{\mathcal{O}}\left(\varepsilon^{-2.5} \right)$ to produce an $\varepsilon$-KKT point by applying an accelerated proximal gradient (APG) method to each DPALM subproblem. For the latter case, the complexity of DPALM is $\widetilde{\mathcal{O}}\left(\varepsilon^{-3} \right)$ to produce a near $\varepsilon$-KKT point by using an APG to solve a Moreau-envelope smoothed version of each subproblem. Our outer iteration complexity and the overall complexity either generalize existing best ones from unconstrained or linear-constrained problems to convex-constrained ones, or improve over the best-known results on solving the same-structured problems. Furthermore, numerical experiments on linearly/quadratically constrained non-convex quadratic programs and linear-constrained robust nonlinear least squares are conducted to demonstrate the empirical efficiency of the proposed DPALM over several state-of-the art methods.

Domain shift is a common problem in clinical applications, where the training images (source domain) and the test images (target domain) are under different distributions. Unsupervised Domain Adaptation (UDA) techniques have been proposed to adapt models trained in the source domain to the target domain. However, those methods require a large number of images from the target domain for model training. In this paper, we propose a novel method for Few-Shot Unsupervised Domain Adaptation (FSUDA), where only a limited number of unlabeled target domain samples are available for training. To accomplish this challenging task, first, a spectral sensitivity map is introduced to characterize the generalization weaknesses of models in the frequency domain. We then developed a Sensitivity-guided Spectral Adversarial MixUp (SAMix) method to generate target-style images to effectively suppresses the model sensitivity, which leads to improved model generalizability in the target domain. We demonstrated the proposed method and rigorously evaluated its performance on multiple tasks using several public datasets. The source code is available at https: //github.com/RPIDIAL/SAMix.

Many recent studies on first-order methods (FOMs) focus on \emph{composite non-convex non-smooth} optimization with linear and/or nonlinear function constraints. Upper (or worst-case) complexity bounds have been established for these methods. However, little can be claimed about their optimality as no lower bound is known, except for a few special \emph{smooth non-convex} cases. In this paper, we make the first attempt to establish lower complexity bounds of FOMs for solving a class of composite non-convex non-smooth optimization with linear constraints. Assuming two different first-order oracles, we establish lower complexity bounds of FOMs to produce a (near) $\epsilon$-stationary point of a problem (and its reformulation) in the considered problem class, for any given tolerance $\epsilon>0$. In addition, we present an inexact proximal gradient (IPG) method by using the more relaxed one of the two assumed first-order oracles. The oracle complexity of the proposed IPG, to find a (near) $\epsilon$-stationary point of the considered problem and its reformulation, matches our established lower bounds up to a logarithmic factor. Therefore, our lower complexity bounds and the proposed IPG method are almost non-improvable.

In this paper, we consider the decentralized, stochastic nonconvex strongly-concave (NCSC) minimax problem with nonsmooth regularization terms on both primal and dual variables, wherein a network of $m$ computing agents collaborate via peer-to-peer communications. We consider when the coupling function is in expectation or finite-sum form and the double regularizers are convex functions, applied separately to the primal and dual variables. Our algorithmic framework introduces a Lagrangian multiplier to eliminate the consensus constraint on the dual variable. Coupling this with variance-reduction (VR) techniques, our proposed method, entitled VRLM, by a single neighbor communication per iteration, is able to achieve an $\mathcal{O}(\kappa^3\varepsilon^{-3})$ sample complexity under the general stochastic setting, with either a big-batch or small-batch VR option, where $\kappa$ is the condition number of the problem and $\varepsilon$ is the desired solution accuracy. With a big-batch VR, we can additionally achieve $\mathcal{O}(\kappa^2\varepsilon^{-2})$ communication complexity. Under the special finite-sum setting, our method with a big-batch VR can achieve an $\mathcal{O}(n + \sqrt{n} \kappa^2\varepsilon^{-2})$ sample complexity and $\mathcal{O}(\kappa^2\varepsilon^{-2})$ communication complexity, where $n$ is the number of components in the finite sum. All complexity results match the best-known results achieved by a few existing methods for solving special cases of the problem we consider. To the best of our knowledge, this is the first work which provides convergence guarantees for NCSC minimax problems with general convex nonsmooth regularizers applied to both the primal and dual variables in the decentralized stochastic setting. Numerical experiments are conducted on two machine learning problems. Our code is downloadable from https://github.com/RPI-OPT/VRLM.

Minimax problems have recently attracted a lot of research interests. A few efforts have been made to solve decentralized nonconvex strongly-concave (NCSC) minimax-structured optimization; however, all of them focus on smooth problems with at most a constraint on the maximization variable. In this paper, we make the first attempt on solving composite NCSC minimax problems that can have convex nonsmooth terms on both minimization and maximization variables. Our algorithm is designed based on a novel reformulation of the decentralized minimax problem that introduces a multiplier to absorb the dual consensus constraint. The removal of dual consensus constraint enables the most aggressive (i.e., local maximization instead of a gradient ascent step) dual update that leads to the benefit of taking a larger primal stepsize and better complexity results. In addition, the decoupling of the nonsmoothness and consensus on the dual variable eases the analysis of a decentralized algorithm; thus our reformulation creates a new way for interested researchers to design new (and possibly more efficient) decentralized methods on solving NCSC minimax problems. We show a global convergence result of the proposed algorithm and an iteration complexity result to produce a (near) stationary point of the reformulation. Moreover, a relation is established between the (near) stationarities of the reformulation and the original formulation. With this relation, we show that when the dual regularizer is smooth, our algorithm can have lower complexity results (with reduced dependence on a condition number) than existing ones to produce a near-stationary point of the original formulation. Numerical experiments are conducted on a distributionally robust logistic regression to demonstrate the performance of the proposed algorithm.