Generalized eigenvalue problems (GEPs) find applications in various fields of science and engineering. For example, principal component analysis, Fisher's discriminant analysis, and canonical correlation analysis are specific instances of GEPs and are widely used in statistical data processing. In this work, we study GEPs under generative priors, assuming that the underlying leading generalized eigenvector lies within the range of a Lipschitz continuous generative model. Under appropriate conditions, we show that any optimal solution to the corresponding optimization problems attains the optimal statistical rate. Moreover, from a computational perspective, we propose an iterative algorithm called the Projected Rayleigh Flow Method (PRFM) to approximate the optimal solution. We theoretically demonstrate that under suitable assumptions, PRFM converges linearly to an estimated vector that achieves the optimal statistical rate. Numerical results are provided to demonstrate the effectiveness of the proposed method.

Generating ligand molecules for specific protein targets, known as structure-based drug design, is a fundamental problem in therapeutics development and biological discovery. Recently, target-aware generative models, especially diffusion models, have shown great promise in modeling protein-ligand interactions and generating candidate drugs. However, existing models primarily focus on learning the chemical distribution of all drug candidates, which lacks effective steerability on the chemical quality of model generations. In this paper, we propose a novel and general alignment framework to align pretrained target diffusion models with preferred functional properties, named AliDiff. AliDiff shifts the target-conditioned chemical distribution towards regions with higher binding affinity and structural rationality, specified by user-defined reward functions, via the preference optimization approach. To avoid the overfitting problem in common preference optimization objectives, we further develop an improved Exact Energy Preference Optimization method to yield an exact and efficient alignment of the diffusion models, and provide the closed-form expression for the converged distribution. Empirical studies on the CrossDocked2020 benchmark show that AliDiff can generate molecules with state-of-the-art binding energies with up to -7.07 Avg.

In this work, we provide a fundamental unified convergence theorem used for deriving expected and almost sure convergence results for a series of stochastic optimization methods. Our unified theorem only requires to verify several representative conditions and is not tailored to any specific algorithm. As a direct application, we recover expected and almost sure convergence results of the stochastic gradient method (SGD) and random reshuffling (RR) under more general settings. Moreover, we establish new expected and almost sure convergence results for the stochastic proximal gradient method (prox-SGD) and stochastic model-based methods for nonsmooth nonconvex optimization problems. These applications reveal that our unified theorem provides a plugin-type convergence analysis and strong convergence guarantees for a wide class of stochastic optimization methods.

Bilevel optimization has been shown to be a powerful framework for formulating multi-task machine learning problems, e.g., reinforcement learning (RL) and meta-learning, where the decision variables are coupled in both levels of the minimization problems. In practice, the learning tasks would be located at different computing resource environments, and thus there is a need for deploying a decentralized training framework to implement multi-agent and multi-task learning. We develop a stochastic linearized augmented Lagrangian method (SLAM) for solving general nonconvex bilevel optimization problems over a graph, where both upper and lower optimization variables are able to achieve a consensus. We also establish that the theoretical convergence rate of the proposed SLAM to the Karush-Kuhn-Tucker (KKT) points of this class of problems is on the same order as the one achieved by the classical distributed stochastic gradient descent for only single-level nonconvex minimization problems. Numerical results tested on multi-agent RL problems showcase the superiority of SLAM compared with the benchmarks.

Graph neural networks (GNNs) have recently emerged as powerful tools for addressing complex optimization problems. It has been theoretically demonstrated that GNNs can universally approximate the solution mapping functions of linear programming (LP) problems. However, these theoretical results typically require GNNs to have large parameter sizes. Conversely, empirical experiments have shown that relatively small GNNs can solve LPs effectively, revealing a significant discrepancy between theoretical predictions and practical observations. In this work, we aim to bridge this gap by providing a theoretical foundation for the effectiveness of small-size GNNs. We prove that polylogarithmic-depth, constant-width GNNs are sufficient to solve packing and covering LPs, two widely used classes of LPs. Our proof leverages the capability of GNNs to simulate a variant of the gradient descent algorithm on a carefully selected potential function. Additionally, we introduce a new GNN architecture, termed GD-Net. Experimental results demonstrate that GD-Net significantly outperforms conventional GNN structures while using fewer parameters.

We study the convergence rate of first-order methods for rectangular matrix factorization, which is a canonical nonconvex optimization problem.

Frequently, the burgeoning field of black-box optimization encounters challenges due to a limited understanding of the mechanisms of the objective function. To address such problems, in this work we focus on the deterministic concept of Order Oracle, which only utilizes order access between function values (possibly with some bounded noise), but without assuming access to their values. As theoretical results, we propose a new approach to create non-accelerated optimization algorithms (obtained by integrating Order Oracle into existing optimization "tools") in non-convex, convex, and strongly convex settings that are as good as both SOTA coordinate algorithms with first-order oracle and SOTA algorithms with Order Oracle up to logarithm factor. Moreover, using the proposed approach, . And also, using an already different approach we provide the asymptotic convergence of . Finally, our theoretical results demonstrate effectiveness of proposed algorithms through numerical experiments.

Recent advances in computationally efficient non-myopic Bayesian optimization offer improved query efficiency over traditional myopic methods like expected improvement, with only a modest increase in computational cost. These advances have been largely limited to unconstrained BO methods with only a few exceptions which require heavy computation. For instance, one existing multi-step lookahead constrained BO method (Lam & Willcox, 2017) relies on computationally expensive unreliable brute force derivative-free optimization of a Monte Carlo rollout acquisition function. Methods that use the reparameterization trick for more efficient derivative-based optimization of non-myopic acquisition functions in the unconstrained setting, like sample average approximation and infinitesimal perturbation analysis, do not extend: constraints introduce discontinuities in the sampled acquisition function surface. Moreover, we argue here that being non-myopic is even more important in constrained problems because fear of violating constraints pushes myopic methods away from sampling the boundary between feasible and infeasible regions, slowing the discovery of optimal solutions with tight constraints. In this paper, we propose a computationally efficient two-step lookahead constrained Bayesian optimization acquisition function (2-OPT-C) supporting both sequential and batch settings. To enable fast acquisition function optimization, we develop a novel likelihood ratio-based unbiased estimator of the gradient of the two-step optimal acquisition function that does not use the reparameterization trick. In numerical experiments, 2-OPT-C typically improves query efficiency by 2x or more over previous methods, and in some cases by 10x or more.

This paper focuses on the optimization of overparameterized, non-convex low-rank matrix sensing (LRMS)--an essential component in contemporary statistics and machine learning. Recent years have witnessed significant breakthroughs in first-order methods, such as gradient descent, for tackling this non-convex optimization problem. However, the presence of numerous saddle points often prolongs the time required for gradient descent to overcome these obstacles.

Decision-making problems often feature uncertainty stemming from heterogeneous and context-dependent human preferences. To address this, we propose a sequential learning-and-optimization pipeline to learn preference distributions and leverage them to solve downstream problems, for example risk-averse formulations. We focus on human choice settings that can be formulated as (integer) linear programs. In such settings, existing inverse optimization and choice modelling methods infer preferences from observed choices but typically produce point estimates or fail to capture contextual shifts, making them unsuitable for risk-averse decision-making. Using a bounded-variance score function gradient estimator, we train a predictive model mapping contextual features to a rich class of parameterizable distributions. This approach yields a maximum likelihood estimate. The model generates scenarios for unseen contexts in the subsequent optimization phase. In a synthetic ridesharing environment, our approach reduces average post-decision surprise by up to 114$\times$ compared to a risk-neutral approach with perfect predictions and up to 25$\times$ compared to leading risk-averse baselines.