ICLR 2025 论文列表

We propose a general framework for a hybrid continuous-discrete algorithm that integrates continuous-time deterministic dynamics with Metropolis-Hastings (MH) steps to combine search dynamics that either preserve or break detailed balance. Our purpose is to study the non-equilibrium dynamics that leads to the ground state of rugged energy landscapes in this general setting. Our results show that MH-driven dynamics reach ``easy'' ground states more quickly, indicating a stronger bias toward these solutions in algorithms using reversible transition probabilities. To validate this, we construct a set of Ising problem instances with a controllable bias in the energy landscape that makes certain degenerate solutions more accessible than others. The constructed hybrid algorithm demonstrates significant improvements in convergence and ground-state sampling accuracy, achieving a 100x speedup on GPU compared to simulated annealing, making it well-suited for large-scale applications.

Adam is a widely used optimizer in neural network training due to its adaptive learning rate. However, because different data samples influence model updates to varying degrees, treating them equally can lead to inefficient convergence. To address this, a prior work proposed adapting the sampling distribution using a bandit framework to select samples adaptively. While promising, the bandit-based variant of Adam suffers from limited theoretical guarantees. In this paper, we introduce \textit{Adam with Combinatorial Bandit Sampling} (AdamCB), which integrates combinatorial bandit techniques into Adam to resolve these issues. AdamCB is able to fully utilize feedback from multiple samples at once, enhancing both theoretical guarantees and practical performance. Our regret analysis shows that AdamCB achieves faster convergence than Adam-based methods including the previous bandit-based variant. Numerical experiments demonstrate that AdamCB consistently outperforms existing methods.

Bilevel optimization, which addresses challenges in hierarchical learning tasks, has gained significant interest in machine learning. Implementing gradient descent for bilevel optimization presents computational hurdles, notably the need to compute the exact lower-level solution and the inverse Hessian of the lower-level objective. While these two aspects are inherently connected, existing methods typically handle them separately by solving the lower-level problem and a linear system for the inverse Hessian-vector product. In this paper, we introduce a general framework to tackle these computational challenges in a coordinated manner. Specifically, we leverage quasi-Newton algorithms to accelerate the solution of the lower-level problem while efficiently approximating the inverse Hessian-vector product. Furthermore, by leveraging the superlinear convergence properties of BFGS, we establish a non-asymptotic convergence analysis for the BFGS adaptation within our framework. Numerical experiments demonstrate the comparable or superior performance of our proposed algorithms in real-world learning tasks, including hyperparameter optimization, data hyper-cleaning, and few-shot meta-learning.

We present TopoGaussian, a holistic, particle-based pipeline for inferring the interior structure of an opaque object from easily accessible photos and videos as input. Traditional mesh-based approaches require tedious and error-prone mesh filling and fixing process, while typically output rough boundary surface. Our pipeline combines Gaussian Splatting with a novel, versatile particle-based differentiable simulator that simultaneously accommodates constitutive model, actuator, and collision, without interference with mesh. Based on the gradients from this simulator, we provide flexible choice of topology representation for optimization, including particle, neural implicit surface, and quadratic surface. The resultant pipeline takes easily accessible photos and videos as input and outputs the topology that matches the physical characteristics of the input. We demonstrate the efficacy of our pipeline on a synthetic dataset and four real-world tasks with 3D-printed prototypes. Compared with existing mesh-based method, our pipeline is 5.26x faster on average with improved shape quality. These results highlight the potential of our pipeline in 3D vision, soft robotics, and manufacturing applications.

Decentralized SGD can run with low communication costs, but its sparse communication characteristics deteriorate the convergence rate, especially when the number of nodes is large. In decentralized learning settings, communication is assumed to occur on only a given topology, while in many practical cases, the topology merely represents a preferred communication pattern, and connecting to arbitrary nodes is still possible. Previous studies have tried to alleviate the convergence rate degradation in these cases by designing topologies with large spectral gaps. However, the degradation is still significant when the number of nodes is substantial. In this work, we propose TELEPORTATION. TELEPORTATION activates only a subset of nodes, and the active nodes fetch the parameters from previous active nodes. Then, the active nodes update their parameters by SGD and perform gossip averaging on a relatively small topology comprising only the active nodes. We show that by activating only a proper number of nodes, TELEPORTATION can completely alleviate the convergence rate degradation. Furthermore, we propose an efficient hyperparameter-tuning method to search for the appropriate number of nodes to be activated. Experimentally, we showed that TELEPORTATION can train neural networks more stably and achieve higher accuracy than Decentralized SGD.

Neural Ordinary Differential Equations (ODEs) have been successful in various applications due to their continuous nature and parameter-sharing efficiency. However, these unique characteristics also introduce challenges in training, particularly with respect to gradient computation accuracy and convergence analysis. In this paper, we address these challenges by investigating the impact of activation functions. We demonstrate that the properties of activation functions—specifically smoothness and nonlinearity—are critical to the training dynamics. Smooth activation functions guarantee globally unique solutions for both forward and backward ODEs, while sufficient nonlinearity is essential for maintaining the spectral properties of the Neural Tangent Kernel (NTK) during training. Together, these properties enable us to establish the global convergence of Neural ODEs under gradient descent in overparameterized regimes. Our theoretical findings are validated by numerical experiments, which not only support our analysis but also provide practical guidelines for scaling Neural ODEs, potentially leading to faster training and improved performance in real-world applications.

Self-supervised learning has become a cornerstone in computer vision, primarily divided into reconstruction-based methods like masked autoencoders (MAE) and discriminative methods such as contrastive learning (CL). Recent empirical observations reveal that MAE and CL capture different types of representations: CL tends to focus on global patterns, while MAE adeptly captures **both global and subtle local** information simultaneously. Despite a flurry of recent empirical investigations to shed light on this difference, theoretical understanding remains limited, especially on the dominant architecture **vision transformers** (ViTs). In this paper, to provide rigorous insights, we model the visual data distribution by considering two types of spatial features: dominant global features and comparatively minuscule local features, and study the impact of imbalance among these features. We analyze the training dynamics of one-layer softmax-based ViTs on both MAE and CL objectives using gradient descent. Our analysis shows that as the degree of feature imbalance varies, ViTs trained with the MAE objective effectively learn both global and local features to achieve near-optimal reconstruction, while the CL-trained ViTs favor predominantly global features, even under mild imbalance. These results provide a theoretical explanation for distinct behaviors of MAE and CL observed in empirical studies.

Long-horizon combinatorial optimization problems (COPs), such as the Flexible Job-Shop Scheduling Problem (FJSP), often involve complex, interdependent decisions over extended time frames, posing significant challenges for existing solvers. While Rolling Horizon Optimization (RHO) addresses this by decomposing problems into overlapping shorter-horizon subproblems, such overlap often involves redundant computations. In this paper, we present L-RHO, the first learning-guided RHO framework for COPs. L-RHO employs a neural network to intelligently fix variables that in hindsight did not need to be re-optimized, resulting in smaller and thus easier-to-solve subproblems. For FJSP, this means identifying operations with unchanged machine assignments between consecutive subproblems. Applied to FJSP, L-RHO accelerates RHO by up to 54\% while significantly improving solution quality, outperforming other heuristic and learning-based baselines. We also provide in-depth discussions and verify the desirable adaptability and generalization of L-RHO across numerous FJSP variates, distributions, online scenarios and benchmark instances. Moreover, we provide a theoretical analysis to elucidate the conditions under which learning is beneficial.

Reinforcement learning (RL) has emerged as a promising tool for combinatorial optimization (CO) problems due to its ability to learn fast, effective, and generalizable solutions. Nonetheless, existing works mostly focus on one-shot deterministic CO, while sequential stochastic CO (SSCO) has rarely been studied despite its broad applications such as adaptive influence maximization (IM) and infectious disease intervention. In this paper, we study the SSCO problem where we first decide the budget (e.g., number of seed nodes in adaptive IM) allocation for all time steps, and then select a set of nodes for each time step. The few existing studies on SSCO simplify the problems by assuming a uniformly distributed budget allocation over the time horizon, yielding suboptimal solutions. We propose a generic hierarchical RL (HRL) framework called wake-sleep option (WS-option), a two-layer option-based framework that simultaneously decides adaptive budget allocation on the higher layer and node selection on the lower layer. WS-option starts with a coherent formulation of the two-layer Markov decision processes (MDPs), capturing the interdependencies between the two layers of decisions. Building on this, WS-option employs several innovative designs to balance the model's training stability and computational efficiency, preventing the vicious cyclic interference issue between the two layers. Empirical results show that WS-option exhibits significantly improved effectiveness and generalizability compared to traditional methods. Moreover, the learned model can be generalized to larger graphs, which significantly reduces the overhead of computational resources.

We consider the decentralized minimization of a separable objective $\sum_{i=1}^{n} f_i(x_i)$, where the variables are coupled through an affine constraint $\sum_{i=1}^n\left(\mathbf{A}_i x_i - b_i\right) = 0$. We assume that the functions $f_i$, matrices $\mathbf{A}_i$, and vectors $b_i$ are stored locally by the nodes of a computational network, and that the functions $f_i$ are smooth and strongly convex. This problem has significant applications in resource allocation and systems control and can also arise in distributed machine learning. We propose lower complexity bounds for decentralized optimization problems with coupled constraints and a first-order algorithm achieving the lower bounds. To the best of our knowledge, our method is also the first linearly convergent first-order decentralized algorithm for problems with general affine coupled constraints.

We initiate a systematic study of utilizing predictions to improve over approximation guarantees of classic algorithms, without increasing the running time. We propose a generic method for a wide class of optimization problems that ask to select a feasible subset of input items of minimal (or maximal) total weight. This gives simple (near-)linear-time algorithms for, e.g., Vertex Cover, Steiner Tree, Minimum Weight Perfect Matching, Knapsack, and Maximum Clique. Our algorithms produce an optimal solution when provided with perfect predictions and their approximation ratio smoothly degrades with increasing prediction error. With small enough prediction error we achieve approximation guarantees that are beyond the reach without predictions in given time bounds, as exemplified by the NP-hardness and APX-hardness of many of the above problems. Although we show our approach to be optimal for this class of problems as a whole, there is a potential for exploiting specific structural properties of individual problems to obtain improved bounds; we demonstrate this on the Steiner Tree problem. We conclude with an empirical evaluation of our approach.

Bilevel optimization has recently attracted considerable attention due to its abundant applications in machine learning problems. However, existing methods rely on prior knowledge of problem parameters to determine stepsizes, resulting in significant effort in tuning stepsizes when these parameters are unknown. In this paper, we propose two novel tuning-free algorithms, D-TFBO and S-TFBO. D-TFBO employs a double-loop structure with stepsizes adaptively adjusted by the "inverse of cumulative gradient norms" strategy. S-TFBO features a simpler fully single-loop structure that updates three variables simultaneously with a theory-motivated joint design of adaptive stepsizes for all variables. We provide a comprehensive convergence analysis for both algorithms and show that D-TFBO and S-TFBO respectively require $\mathcal{O}(\frac{1}{\epsilon})$ and $\mathcal{O}(\frac{1}{\epsilon}\log^4(\frac{1}{\epsilon}))$ iterations to find an $\epsilon$-accurate stationary point, (nearly) matching their well-tuned counterparts using the information of problem parameters. Experiments on various problems show that our methods achieve performance comparable to existing well-tuned approaches, while being more robust to the selection of initial stepsizes. To the best of our knowledge, our methods are the first to completely eliminate the need for stepsize tuning, while achieving theoretical guarantees.

Optimization problems are prevalent across various scenarios. Formulating and then solving optimization problems described by natural language often requires highly specialized human expertise, which could block the widespread application of optimization-based decision making. To automate problem formulation and solving, leveraging large language models (LLMs) has emerged as a potential way. However, this kind of approach suffers from the issue of optimization generalization. Namely, the accuracy of most current LLM-based methods and the generality of optimization problem types that they can model are still limited. In this paper, we propose a unified learning-based framework called LLMOPT to boost optimization generalization. Starting from the natural language descriptions of optimization problems and a pre-trained LLM, LLMOPT constructs the introduced five-element formulation as a universal model for learning to define diverse optimization problem types. Then, LLMOPT employs the multi-instruction tuning to enhance both problem formalization and solver code generation accuracy and generality. After that, to prevent hallucinations in LLMs, such as sacrificing solving accuracy to avoid execution errors, the model alignment and self-correction mechanism are adopted in LLMOPT. We evaluate the optimization generalization ability of LLMOPT and compared methods across six real-world datasets covering roughly 20 fields such as health, environment, energy and manufacturing, etc. Extensive experiment results show that LLMOPT is able to model various optimization problem types such as linear/nonlinear programming, mixed integer programming, and combinatorial optimization, and achieves a notable 11.08% average solving accuracy improvement compared with the state-of-the-art methods. The code is available at https://github.com/caigaojiang/LLMOPT.

While generative models have made significant advancements in recent years, they also raise concerns such as privacy breaches and biases. Machine unlearning has emerged as a viable solution, aiming to remove specific training data, e.g., containing private information and bias, from models. In this paper, we study the machine unlearning problem in Image-to-Image (I2I) generative models. Previous studies mainly treat it as a single objective optimization problem, offering a solitary solution, thereby neglecting the varied user expectations towards the trade-off between complete unlearning and model utility. To address this issue, we propose a controllable unlearning framework that uses a control coefficient $\epsilon$ to control the trade-off. We reformulate the I2I generative model unlearning problem into a $\epsilon$-constrained optimization problem and solve it with a gradient-based method to find optimal solutions for unlearning boundaries. These boundaries define the valid range for the control coefficient. Within this range, every yielded solution is theoretically guaranteed with Pareto optimality. We also analyze the convergence rate of our framework under various control functions. Extensive experiments on two benchmark datasets across three mainstream I2I models demonstrate the effectiveness of our controllable unlearning framework.

Learning-based methods have gained attention as general-purpose solvers due to their ability to automatically learn problem-specific heuristics, reducing the need for manually crafted heuristics. However, these methods often face scalability challenges. To address these issues, the improved Sampling algorithm for Combinatorial Optimization (iSCO), using discrete Langevin dynamics, has been proposed, demonstrating better performance than several learning-based solvers. This study proposes a different approach that integrates gradient-based update through continuous relaxation, combined with Quasi-Quantum Annealing (QQA). QQA smoothly transitions the objective function, starting from a simple convex function, minimized at half-integral values, to the original objective function, where the relaxed variables are minimized only in the discrete space. Furthermore, we incorporate parallel run communication leveraging GPUs to enhance exploration capabilities and accelerate convergence. Numerical experiments demonstrate that our method is a competitive general-purpose solver, achieving performance comparable to iSCO and learning-based solvers across various benchmark problems. Notably, our method exhibits superior speed-quality trade-offs for large-scale instances compared to iSCO, learning-based solvers, commercial solvers, and specialized algorithms.

The Adam optimizer is widely used for transformer optimization in practice, which makes understanding the underlying optimization mechanisms an important problem. However, due to the Adam's complexity, theoretical analysis of how it optimizes transformers remains a challenging task. Fortunately, Sign Gradient Descent (SignGD) serves as an effective surrogate for Adam. Despite its simplicity, theoretical understanding of how SignGD optimizes transformers still lags behind. In this work, we study how SignGD optimizes a two-layer transformer -- consisting of a softmax attention layer with trainable query-key parameterization followed by a linear layer -- on a linearly separable noisy dataset. We identify four stages in the training dynamics, each exhibiting intriguing behaviors. Based on the training dynamics, we prove the fast convergence but poor generalization of the learned transformer on the noisy dataset. We also show that Adam behaves similarly to SignGD in terms of both optimization and generalization in this setting. Additionally, we find that the poor generalization of SignGD is not solely due to data noise, suggesting that both SignGD and Adam requires high-quality data for real-world tasks. Finally, experiments on synthetic and real-world datasets empirically support our theoretical results.

The problem of symbolic regression (SR) arises in many different applications, such as identifying physical laws or deriving mathematical equations describing the behavior of financial markets from given data. Various methods exist to address the problem of SR, often based on genetic programming. However, these methods are usually complicated and involve various hyperparameters. In this paper, we present our new approach ParFam that utilizes parametric families of suitable symbolic functions to translate the discrete symbolic regression problem into a continuous one, resulting in a more straightforward setup compared to current state-of-the-art methods. In combination with a global optimizer, this approach results in a highly effective method to tackle the problem of SR. We theoretically analyze the expressivity of ParFam and demonstrate its performance with extensive numerical experiments based on the common SR benchmark suit SRBench, showing that we achieve state-of-the-art results. Moreover, we present an extension incorporating a pre-trained transformer network (DL-ParFam) to guide ParFam, accelerating the optimization process by up to two magnitudes. Our code and results can be found at https://github.com/Philipp238/parfam.

Existing score-based methods for directed acyclic graph (DAG) learning from observational data struggle to recover the causal graph accurately and sample-efficiently. To overcome this, in this study, we propose DrBO (DAG recovery via Bayesian Optimization)—a novel DAG learning framework leveraging Bayesian optimization (BO) to find high-scoring DAGs. We show that, by sophisticatedly choosing the promising DAGs to explore, we can find higher-scoring ones much more efficiently. To address the scalability issues of conventional BO in DAG learning, we replace Gaussian Processes commonly employed in BO with dropout neural networks, trained in a continual manner, which allows for (i) flexibly modeling the DAG scores without overfitting, (ii) incorporation of uncertainty into the estimated scores, and (iii) scaling with the number of evaluations. As a result, DrBO is computationally efficient and can find the accurate DAG in fewer trials and less time than existing state-of-the-art methods. This is demonstrated through an extensive set of empirical evaluations on many challenging settings with both synthetic and real data. Our implementation is available at https://github.com/baosws/DrBO.

We study online learning in constrained MDPs (CMDPs), focusing on the goal of attaining sublinear strong regret and strong cumulative constraint violation. Differently from their standard (weak) counterparts, these metrics do not allow negative terms to compensate positive ones, raising considerable additional challenges. Efroni et al. (2020) were the first to propose an algorithm with sublinear strong regret and strong violation, by exploiting linear programming. Thus, their algorithm is highly inefficient, leaving as an open problem achieving sublinear bounds by means of policy optimization methods, which are much more efficient in practice. Very recently, Muller et al. (2024) have partially addressed this problem by proposing a policy optimization method that allows to attain $\widetilde{\mathcal{O}}(T^{0.93})$ strong regret/violation. This still leaves open the question of whether optimal bounds are achievable by using an approach of this kind. We answer such a question affirmatively, by providing an efficient policy optimization algorithm with $\widetilde{\mathcal{O}}(\sqrt{T})$ strong regret/violation. Our algorithm implements a primal-dual scheme that employs a state-of-the-art policy optimization approach for adversarial (unconstrained) MDPs as primal algorithm, and a UCB-like update for dual variables.