Daily Papers

Predicting multiple heterogeneous biological and medical targets is a challenge for traditional deep learning models. In contrast to single-task learning, in which a separate model is trained for each target, multi-task learning (MTL) optimizes a single model to predict multiple related targets simultaneously. To address this challenge, we propose the Multi-gate Mixture-of-Experts with Exclusivity (MMoEEx). Our work aims to tackle the heterogeneous MTL setting, in which the same model optimizes multiple tasks with different characteristics. Such a scenario can overwhelm current MTL approaches due to the challenges in balancing shared and task-specific representations and the need to optimize tasks with competing optimization paths. Our method makes two key contributions: first, we introduce an approach to induce more diversity among experts, thus creating representations more suitable for highly imbalanced and heterogenous MTL learning; second, we adopt a two-step optimization [6, 11] approach to balancing the tasks at the gradient level. We validate our method on three MTL benchmark datasets, including Medical Information Mart for Intensive Care (MIMIC-III) and PubChem BioAssay (PCBA).

Building on the success of text-to-image diffusion models (DPMs), image editing is an important application to enable human interaction with AI-generated content. Among various editing methods, editing within the prompt space gains more attention due to its capacity and simplicity of controlling semantics. However, since diffusion models are commonly pretrained on descriptive text captions, direct editing of words in text prompts usually leads to completely different generated images, violating the requirements for image editing. On the other hand, existing editing methods usually consider introducing spatial masks to preserve the identity of unedited regions, which are usually ignored by DPMs and therefore lead to inharmonic editing results. Targeting these two challenges, in this work, we propose to disentangle the comprehensive image-prompt interaction into several item-prompt interactions, with each item linked to a special learned prompt. The resulting framework, named D-Edit, is based on pretrained diffusion models with cross-attention layers disentangled and adopts a two-step optimization to build item-prompt associations. Versatile image editing can then be applied to specific items by manipulating the corresponding prompts. We demonstrate state-of-the-art results in four types of editing operations including image-based, text-based, mask-based editing, and item removal, covering most types of editing applications, all within a single unified framework. Notably, D-Edit is the first framework that can (1) achieve item editing through mask editing and (2) combine image and text-based editing. We demonstrate the quality and versatility of the editing results for a diverse collection of images through both qualitative and quantitative evaluations.

Training deep learning models with differential privacy (DP) results in a degradation of performance. The training dynamics of models with DP show a significant difference from standard training, whereas understanding the geometric properties of private learning remains largely unexplored. In this paper, we investigate sharpness, a key factor in achieving better generalization, in private learning. We show that flat minima can help reduce the negative effects of per-example gradient clipping and the addition of Gaussian noise. We then verify the effectiveness of Sharpness-Aware Minimization (SAM) for seeking flat minima in private learning. However, we also discover that SAM is detrimental to the privacy budget and computational time due to its two-step optimization. Thus, we propose a new sharpness-aware training method that mitigates the privacy-optimization trade-off. Our experimental results demonstrate that the proposed method improves the performance of deep learning models with DP from both scratch and fine-tuning. Code is available at https://github.com/jinseongP/DPSAT.

Despite having powerful reasoning and inference capabilities, Large Language Models (LLMs) still need external tools to acquire real-time information retrieval or domain-specific expertise to solve complex tasks, which is referred to as tool learning. Existing tool learning methods primarily rely on tuning with expert trajectories, focusing on token-sequence learning from a linguistic perspective. However, there are several challenges: 1) imitating static trajectories limits their ability to generalize to new tasks. 2) even expert trajectories can be suboptimal, and better solution paths may exist. In this work, we introduce StepTool, a novel step-grained reinforcement learning framework to improve tool learning in LLMs. It consists of two components: Step-grained Reward Shaping, which assigns rewards at each tool interaction based on tool invocation success and its contribution to the task, and Step-grained Optimization, which uses policy gradient methods to optimize the model in a multi-step manner. Experimental results demonstrate that StepTool significantly outperforms existing methods in multi-step, tool-based tasks, providing a robust solution for complex task environments. Codes are available at https://github.com/yuyq18/StepTool.

We propose a simple auto-encoder framework for molecule generation. The molecular graph is first encoded into a continuous latent representation z, which is then decoded back to a molecule. The encoding process is easy, but the decoding process remains challenging. In this work, we introduce a simple two-step decoding process. In a first step, a fully connected neural network uses the latent vector z to produce a molecular formula, for example CO_2 (one carbon and two oxygen atoms). In a second step, a graph convolutional neural network uses the same latent vector z to place bonds between the atoms that were produced in the first step (for example a double bond will be placed between the carbon and each of the oxygens). This two-step process, in which a bag of atoms is first generated, and then assembled, provides a simple framework that allows us to develop an efficient molecule auto-encoder. Numerical experiments on basic tasks such as novelty, uniqueness, validity and optimized chemical property for the 250k ZINC molecules demonstrate the performances of the proposed system. Particularly, we achieve the highest reconstruction rate of 90.5\%, improving the previous rate of 76.7\%. We also report the best property improvement results when optimization is constrained by the molecular distance between the original and generated molecules.

Direct Preference Optimization (DPO) has emerged as a simple and effective method for aligning large language models. However, its reliance on a fixed temperature parameter leads to suboptimal training on diverse preference data, causing overfitting on easy examples and under-learning from informative ones. Recent methods have emerged to counter this. While IPO addresses general overfitting, its uniform regularization can be overly conservative. The more targeted approach of beta-DPO suffers from its own limitations: its batch-level adaptation applies a single, compromised temperature to mixed-margin pairs, its linear update rule can produce unstable negative beta values, and its filtering mechanism discards potentially useful training signals. In this work, we introduce Margin-Adaptive Direct Preference Optimization (MADPO), a method that provides a stable, data-preserving, and instance-level solution. MADPO employs a practical two-step approach: it first trains a reward model to estimate preference margins and then uses these margins to apply a continuous, adaptive weight to the DPO loss for each individual training sample. This re-weighting scheme creates an effective target margin that is amplified for hard pairs and dampened for easy pairs, allowing for granular control over the learning signal. We provide a comprehensive theoretical analysis, proving that MADPO has a well-behaved optimization landscape and is robust to reward model estimation errors. We validate our theory with experiments on a sentiment generation task, where MADPO consistently and significantly outperforms strong baselines across datasets of varying quality. It achieves performance gains of up to +33.3\% on High Quality data and +10.5\% on Low Quality data over the next-best method. Our results establish MADPO as a more robust and principled approach to preference alignment.

Reinforcement Learning from Human Feedback (RLHF) has emerged as a pivotal tool for aligning large language models (LLMs) with human preferences. Direct Preference Optimization (DPO), one of the most popular approaches, formulates RLHF as a policy optimization problem without explicitly estimating the reward function. It overcomes the stability and efficiency issues of two-step approaches, which typically involve first estimating the reward function and then optimizing the policy via proximal policy optimization (PPO). Since RLHF is essentially an optimization problem, and it is well-known that momentum techniques can accelerate optimization both theoretically and empirically, a natural question arises: Can RLHF be accelerated by momentum? This paper answers this question in the affirmative. In detail, we first show that the iterative preference optimization method can be viewed as a proximal point method. Based on this observation, we propose a general Accelerated Preference Optimization (APO) framework, which unifies many existing preference optimization algorithms and employs Nesterov's momentum technique to speed up the alignment of LLMs. Theoretically, we demonstrate that APO can achieve a faster convergence rate than the standard iterative preference optimization methods, including DPO and Self-Play Preference Optimization (SPPO). Empirically, we show the superiority of APO over DPO, iterative DPO, and other strong baselines for RLHF on the AlpacaEval 2.0 benchmark.

Preference-based reinforcement learning (PbRL) is an approach that enables RL agents to learn from preference, which is particularly useful when formulating a reward function is challenging. Existing PbRL methods generally involve a two-step procedure: they first learn a reward model based on given preference data and then employ off-the-shelf reinforcement learning algorithms using the learned reward model. However, obtaining an accurate reward model solely from preference information, especially when the preference is from human teachers, can be difficult. Instead, we propose a PbRL algorithm that directly learns from preference without requiring any reward modeling. To achieve this, we adopt a contrastive learning framework to design a novel policy scoring metric that assigns a high score to policies that align with the given preferences. We apply our algorithm to offline RL tasks with actual human preference labels and show that our algorithm outperforms or is on par with the existing PbRL methods. Notably, on high-dimensional control tasks, our algorithm surpasses offline RL methods that learn with ground-truth reward information. Finally, we show that our algorithm can be successfully applied to fine-tune large language models.

We tackle the image reassembly problem with wide space between the fragments, in such a way that the patterns and colors continuity is mostly unusable. The spacing emulates the erosion of which the archaeological fragments suffer. We crop-square the fragments borders to compel our algorithm to learn from the content of the fragments. We also complicate the image reassembly by removing fragments and adding pieces from other sources. We use a two-step method to obtain the reassemblies: 1) a neural network predicts the positions of the fragments despite the gaps between them; 2) a graph that leads to the best reassemblies is made from these predictions. In this paper, we notably investigate the effect of branch-cut in the graph of reassemblies. We also provide a comparison with the literature, solve complex images reassemblies, explore at length the dataset, and propose a new metric that suits its specificities. Keywords: image reassembly, jigsaw puzzle, deep learning, graph, branch-cut, cultural heritage

This paper considers an aggregator of Electric Vehicles (EVs) who aims to learn the aggregate power of his/her fleet while also participating in the electricity market. The proposed approach is based on a data-driven inverse optimization (IO) method, which is highly nonlinear. To overcome such a caveat, we use a two-step estimation procedure which requires solving two convex programs. Both programs depend on penalty parameters that can be adjusted by using grid search. In addition, we propose the use of kernel regression to account for the nonlinear relationship between the behaviour of the pool of EVs and the explanatory variables, i.e., the past electricity prices and EV fleet's driving patterns. Unlike any other forecasting method, the proposed IO framework also allows the aggregator to derive a bid/offer curve, i.e. the tuple of price-quantity to be submitted to the electricity market, according to the market rules. We show the benefits of the proposed method against the machine-learning techniques that are reported to exhibit the best forecasting performance for this application in the technical literature.

Low-rank optimization has emerged as a promising direction in training large language models (LLMs) to reduce the memory usage of adaptive optimizers by constraining learning to a lower-dimensional space. Prior work typically projects gradients of linear layers using approaches based on Singular Value Decomposition (SVD). However, applying SVD-based procedures individually to each layer in large models is computationally expensive and incurs additional memory costs due to storing the projection matrices. In this work, we propose a computationally efficient and conceptually simple two-step procedure to approximate SVD-based gradient projections into lower-dimensional spaces. First, we construct a complete orthogonal basis using predefined orthogonal matrices of the Discrete Cosine Transform (DCT). Second, we adaptively select basis columns based on their alignment with the gradient of each layer. Each projection matrix in our method is obtained via a single matrix multiplication followed by a lightweight sorting step to identify the most relevant basis vectors. Due to the predefined nature of the orthogonal bases, they are computed once at the start of training. During training, we store only the indices of the selected columns, avoiding the need to store full projection matrices for each layer. Our numerical experiments on both pre-training and fine-tuning tasks demonstrate the effectiveness of our dual strategy in approximating optimal low-rank projections, matching the performance of costly SVD-based methods while achieving faster runtime and reduced memory usage.

Generating rationales that justify scoring decisions has been a promising way to facilitate explainability in automated scoring systems. However, existing methods do not match the accuracy of classifier-based methods. Plus, the generated rationales often contain hallucinated information. To address these issues, we propose a novel framework capable of generating more faithful rationales and, more importantly, matching performance with classifier-based black-box scoring systems. We first mimic the human assessment process by querying Large Language Models (LLMs) to generate a thought tree. We then summarise intermediate assessment decisions from each thought tree path for creating synthetic rationale data and rationale preference data. Finally, we utilise the generated synthetic data to calibrate LLMs through a two-step training process: supervised fine-tuning and preference optimization. Extensive experimental results demonstrate that our framework achieves a 38% assessment performance improvement in the QWK score compared to prior work while producing higher-quality rationales, as recognised by human evaluators and LLMs. Our work sheds light on the effectiveness of performing preference optimization using synthetic preference data obtained from thought tree paths.

The performance of Large Language Models (LLMs) is based on the quality of the prompts and the semantic and structural integrity information of the input data. However, current prompt generation methods primarily focus on generating prompts for clean input data, often overlooking the impact of perturbed inputs on prompt performance. To address this limitation, we propose BATprompt (By Adversarial Training prompt), a novel method for prompt generation designed to withstand input perturbations (such as typos in the input). Inspired by adversarial training techniques, BATprompt demonstrates strong performance on a variety of perturbed tasks through a two-step process: adversarial perturbation and iterative optimization on unperturbed input via LLM. Unlike conventional adversarial attack methods, BATprompt avoids reliance on real gradients or model parameters. Instead, it leverages the advanced reasoning, language understanding and self reflection capabilities of LLMs to simulate gradients, guiding the generation of adversarial perturbations and optimizing prompt performance. In our experiments, we evaluate BATprompt on multiple datasets across both language understanding and generation tasks. The results indicate that BATprompt outperforms existing prompt generation methods, delivering superior robustness and performance under diverse perturbation scenarios.

Merging Large Language Models (LLMs) is a cost-effective technique for combining multiple expert LLMs into a single versatile model, retaining the expertise of the original ones. However, current approaches often overlook the importance of safety alignment during merging, leading to highly misaligned models. This work investigates the effects of model merging on alignment. We evaluate several popular model merging techniques, demonstrating that existing methods do not only transfer domain expertise but also propagate misalignment. We propose a simple two-step approach to address this problem: (i) generating synthetic safety and domain-specific data, and (ii) incorporating these generated data into the optimization process of existing data-aware model merging techniques. This allows us to treat alignment as a skill that can be maximized in the resulting merged LLM. Our experiments illustrate the effectiveness of integrating alignment-related data during merging, resulting in models that excel in both domain expertise and alignment.

Black-Box Knowledge Distillation (B2KD) is a formulated problem for cloud-to-edge model compression with invisible data and models hosted on the server. B2KD faces challenges such as limited Internet exchange and edge-cloud disparity of data distributions. In this paper, we formalize a two-step workflow consisting of deprivatization and distillation, and theoretically provide a new optimization direction from logits to cell boundary different from direct logits alignment. With its guidance, we propose a new method Mapping-Emulation KD (MEKD) that distills a black-box cumbersome model into a lightweight one. Our method does not differentiate between treating soft or hard responses, and consists of: 1) deprivatization: emulating the inverse mapping of the teacher function with a generator, and 2) distillation: aligning low-dimensional logits of the teacher and student models by reducing the distance of high-dimensional image points. For different teacher-student pairs, our method yields inspiring distillation performance on various benchmarks, and outperforms the previous state-of-the-art approaches.

The application of artificial intelligence (AI) in three-dimensional (3D) agricultural research, particularly for maize, has been limited by the scarcity of large-scale, diverse datasets. While 2D image datasets are abundant, they fail to capture essential structural details such as leaf architecture, plant volume, and spatial arrangements that 3D data provide. To address this limitation, we present AgriField3D (https://baskargroup.github.io/AgriField3D/), a curated dataset of 3D point clouds of field-grown maize plants from a diverse genetic panel, designed to be AI-ready for advancing agricultural research. Our dataset comprises over 1,000 high-quality point clouds collected using a Terrestrial Laser Scanner, complemented by procedural models that provide structured, parametric representations of maize plants. These procedural models, generated using Non-Uniform Rational B-Splines (NURBS) and optimized via a two-step process combining Particle Swarm Optimization (PSO) and differentiable programming, enable precise, scalable reconstructions of leaf surfaces and plant architectures. To enhance usability, we performed graph-based segmentation to isolate individual leaves and stalks, ensuring consistent labeling across all samples. We also conducted rigorous manual quality control on all datasets, correcting errors in segmentation, ensuring accurate leaf ordering, and validating metadata annotations. The dataset further includes metadata detailing plant morphology and quality, alongside multi-resolution subsampled versions (100k, 50k, 10k points) optimized for various computational needs. By integrating point cloud data of field grown plants with high-fidelity procedural models and ensuring meticulous manual validation, AgriField3D provides a comprehensive foundation for AI-driven phenotyping, plant structural analysis, and 3D applications in agricultural research.

Current computational approaches for drug design typically focus on generating molecules conditioned on specific targets or general molecular properties, often neglecting the influence of disease context on target behavior and therapeutic outcomes. To address this gap, we introduce DrugGen-2, a novel generative model that designs small molecules conditioned on both disease ontology and target protein sequences. DrugGen-2 was developed by fine-tuning a pre-trained GPT-2 model on a curated dataset of approved drugs linked to their diseases and targets, using a two-step strategy of supervised fine-tuning followed by reinforcement learning via group relative policy optimization (GRPO). This process was guided by reward functions optimizing for chemical validity, novelty, diversity, and high predicted binding affinity. When evaluated on five protein targets relevant to diabetic nephropathy, DrugGen-2 significantly outperformed baseline models (DrugGPT and DrugGen). It demonstrated a superior capacity to generate unique molecules, exhibited greater structural similarity to approved drugs, and achieved improved predicted binding affinities across all targets. Molecular docking analyses further supported these findings, identifying candidate ligands with strong binding potential, including compounds with predicted affinities (-9.917, -9.485, and -9.367) exceeding those of reference drugs such as enalapril for angiotensin-converting enzyme (-8.283). By integrating disease-specific context into molecular generation, DrugGen-2 advances AI-assisted drug discovery, offering a powerful tool for de novo design and drug repurposing that accounts for the complex interplay between diseases and molecular targets.

Computer-use agents provide a promising path toward general software automation because they can interact directly with arbitrary graphical user interfaces instead of relying on brittle, application-specific integrations. Despite recent advances in benchmark performance, strong computer-use agents remain expensive and slow in practice, since most systems invoke large multimodal models at nearly every interaction step. We argue that this uniform allocation of compute is fundamentally inefficient for long-horizon GUI tasks. Such trajectories are highly heterogeneous: many steps are routine and can be handled reliably by smaller, cheaper policies, while errors tend to concentrate at a relatively small number of high-risk moments. Across computer-use benchmarks, these failures repeatedly take two forms: progress stalls, where the agent loops, repeats ineffective actions, or fails to make meaningful progress, and silent semantic drift, where the agent continues taking locally plausible actions after already deviating from the user's true goal. To address this inefficiency, we propose an event-driven, step-level cascade for computer-use agents that runs a small policy by default and escalates to a stronger model only when lightweight learned monitors detect elevated risk. Our framework combines two complementary signals: a Stuck Monitor that detects degraded progress from recent reasoning-action history and triggers recovery, and a Milestone Monitor that identifies semantically meaningful checkpoints where sparse verification is most informative for catching drift. This design turns always-on frontier-model inference into adaptive, on-demand compute allocation over the course of an evolving interaction. The framework is modular and deployment-oriented: it can be layered on top of existing computer-use agents without changing the underlying agent architecture or retraining the large model.

On-demand ride-sharing platforms face the fundamental challenge of dynamically bundling passengers with diverse origins and destinations and matching them with vehicles in real time, all under significant uncertainty. Recently, MARL has emerged as a promising solution for this problem, leveraging decentralized learning to address the curse of dimensionality caused by the large number of agents in the ride-hailing market and the resulting expansive state and action spaces. However, conventional MARL-based ride-sharing approaches heavily rely on the accurate estimation of Q-values or V-values, which becomes problematic in large-scale, highly uncertain environments. Specifically, most of these approaches adopt an independent paradigm, exacerbating this issue, as each agent treats others as part of the environment, leading to unstable training and substantial estimation bias in value functions. To address these challenges, we propose two novel alternative methods that bypass value function estimation. First, we adapt GRPO to ride-sharing, replacing the PPO baseline with the group average reward to eliminate critic estimation errors and reduce training bias. Second, inspired by GRPO's full utilization of group reward information, we customize the PPO framework for ride-sharing platforms and show that, under a homogeneous fleet, the optimal policy can be trained using only one-step rewards - a method we term One-Step Policy Optimization (OSPO). Experiments on a real-world Manhattan ride-hailing dataset demonstrate that both GRPO and OSPO achieve superior performance across most scenarios, efficiently optimizing pickup times and the number of served orders using simple MLP networks.

Accurate Zeroth-Order (ZO) Hessian estimation is a cornerstone of derivative-free methods, essential for tasks such as bilevel optimization, Bayesian inference, and uncertainty quantification. However, obtaining a complete suite of low-variance estimators for the Hessian and its inverse in high-dimensional settings remains a significant challenge. To address this, we propose a unified framework that reinterprets ZO Hessian approximation through the lens of single-step Policy Optimization (PO). This perspective establishes a theoretical equivalence between general ZO Hessian estimators and the Hessian of a smoothed PO objective, unifying distinct classical randomized estimators as specific instances of baseline selection. Building on this foundation, we introduce ZoVH, a comprehensive suite of variance-reduced estimators for the full Hessian matrix, its regularized inverse, and the bias-corrected inverse Hessian-gradient product. ZoVH leverages two key techniques: (1) a unique optimal baseline derived to provably minimize variance, and (2) a query reuse strategy that incorporates historical function queries to enhance sample efficiency without inflating costs. Our rigorous theoretical analysis confirms the unbiasedness of the Hessian estimator, validates the variance optimality of our baseline, provides error bounds for the entire ZoVH suite, and establishes convergence guarantees for the resulting curvature-aware ZO algorithm. Extensive empirical results validate our theoretical findings, demonstrating that ZoVH achieves superior estimation accuracy and convergence performance in real-world applications. Code is available at https://github.com/Qjbtiger/ZoVH

Group Relative Policy Optimization has emerged as essential for aligning video diffusion models with human preferences, but faces a critical computational bottleneck: training a 14B parametered model typically demands hundreds of GPU days per experiment. Existing efficiency methods reduce costs through sliding window subsampling training timesteps, but fundamentally compromise optimization, exhibiting severe instability and failing to reach full trajectory performance. We present Flash-GRPO, a single-step training framework that outperforms full trajectory training in alignment quality under low computational budgets while substantially improving training efficiency. Flash-GRPO addresses two critical challenges: iso-temporal grouping eliminates timestep-confounded variance by enforcing prompt-wise temporal consistency, decoupling policy performance from timestep difficulty; temporal gradient rectification neutralizes the time-dependent scaling factor that causes vastly inconsistent gradient magnitudes across timesteps. Experiments on 1.3B to 14B parameter models validate Flash-GRPO's effectiveness, demonstrating substantial training acceleration with consistent stability and state-of-the-art alignment quality.

Major cloud providers have employed advanced AI-based solutions like large language models to aid humans in identifying the root causes of cloud incidents. Despite the growing prevalence of AI-driven assistants in the root cause analysis process, their effectiveness in assisting on-call engineers is constrained by low accuracy due to the intrinsic difficulty of the task, a propensity for LLM-based approaches to hallucinate, and difficulties in distinguishing these well-disguised hallucinations. To address this challenge, we propose to perform confidence estimation for the predictions to help on-call engineers make decisions on whether to adopt the model prediction. Considering the black-box nature of many LLM-based root cause predictors, fine-tuning or temperature-scaling-based approaches are inapplicable. We therefore design an innovative confidence estimation framework based on prompting retrieval-augmented large language models (LLMs) that demand a minimal amount of information from the root cause predictor. This approach consists of two scoring phases: the LLM-based confidence estimator first evaluates its confidence in making judgments in the face of the current incident that reflects its ``grounded-ness" level in reference data, then rates the root cause prediction based on historical references. An optimization step combines these two scores for a final confidence assignment. We show that our method is able to produce calibrated confidence estimates for predicted root causes, validate the usefulness of retrieved historical data and the prompting strategy as well as the generalizability across different root cause prediction models. Our study takes an important move towards reliably and effectively embedding LLMs into cloud incident management systems.

Distributed optimization methods such as DiLoCo have been shown to be effective in training very large models across multiple distributed workers, such as datacenters. These methods split updates into two parts: an inner optimization phase, where the workers independently execute multiple optimization steps on their own local data, and an outer optimization step, where the inner updates are synchronized. While such approaches require orders of magnitude less communication than standard data-parallel training, in settings where the workers are datacenters, even the limited communication requirements of these approaches can still cause significant slow downs due to the blocking necessary at each outer optimization step. In this paper, we investigate techniques to mitigate this issue by overlapping communication with computation in a manner that allows the outer optimization step to fully overlap with the inner optimization phase. We show that a particular variant, dubbed eager updates, provides competitive performance with standard DiLoCo in settings with low bandwidth between workers.

Recent advancements in Multimodal Large Language Models (MLLMs), particularly through Reinforcement Learning with Verifiable Rewards (RLVR), have significantly enhanced their reasoning abilities. However, a critical gap persists: these models struggle with dynamic spatial interactions, a capability essential for real-world applications. To bridge this gap, we introduce M2-Reasoning-7B, a model designed to excel in both general and spatial reasoning. Our approach integrates two key innovations: (1) a novel data pipeline that generates 294.2K high-quality data samples (168K for cold-start fine-tuning and 126.2K for RLVR), which feature logically coherent reasoning trajectories and have undergone comprehensive assessment; and (2) a dynamic multi-task training strategy with step-wise optimization to mitigate conflicts between data, and task-specific rewards for delivering tailored incentive signals. This combination of curated data and advanced training allows M2-Reasoning-7B to set a new state-of-the-art (SOTA) across 8 benchmarks, showcasing superior performance in both general and spatial reasoning domains.

This paper focuses on the task of room layout estimation from a monocular RGB image. Prior works break the problem into two sub-tasks: semantic segmentation of floor, walls, ceiling to produce layout hypotheses, followed by an iterative optimization step to rank these hypotheses. In contrast, we adopt a more direct formulation of this problem as one of estimating an ordered set of room layout keypoints. The room layout and the corresponding segmentation is completely specified given the locations of these ordered keypoints. We predict the locations of the room layout keypoints using RoomNet, an end-to-end trainable encoder-decoder network. On the challenging benchmark datasets Hedau and LSUN, we achieve state-of-the-art performance along with 200x to 600x speedup compared to the most recent work. Additionally, we present optional extensions to the RoomNet architecture such as including recurrent computations and memory units to refine the keypoint locations under the same parametric capacity.

3D Gaussian Splatting (3DGS) has emerged as a powerful technique for real-time novel view synthesis. As an explicit representation optimized through gradient propagation among primitives, optimization widely accepted in deep neural networks (DNNs) is actually adopted in 3DGS, such as synchronous weight updating and Adam with the adaptive gradient. However, considering the physical significance and specific design in 3DGS, there are two overlooked details in the optimization of 3DGS: (i) update step coupling, which induces optimizer state rescaling and costly attribute updates outside the viewpoints, and (ii) gradient coupling in the moment, which may lead to under- or over-effective regularization. Nevertheless, such a complex coupling is under-explored. After revisiting the optimization of 3DGS, we take a step to decouple it and recompose the process into: Sparse Adam, Re-State Regularization and Decoupled Attribute Regularization. Taking a large number of experiments under the 3DGS and 3DGS-MCMC frameworks, our work provides a deeper understanding of these components. Finally, based on the empirical analysis, we re-design the optimization and propose AdamW-GS by re-coupling the beneficial components, under which better optimization efficiency and representation effectiveness are achieved simultaneously.

Combining offline and online reinforcement learning (RL) is crucial for efficient and safe learning. However, previous approaches treat offline and online learning as separate procedures, resulting in redundant designs and limited performance. We ask: Can we achieve straightforward yet effective offline and online learning without introducing extra conservatism or regularization? In this study, we propose Uni-o4, which utilizes an on-policy objective for both offline and online learning. Owning to the alignment of objectives in two phases, the RL agent can transfer between offline and online learning seamlessly. This property enhances the flexibility of the learning paradigm, allowing for arbitrary combinations of pretraining, fine-tuning, offline, and online learning. In the offline phase, specifically, Uni-o4 leverages diverse ensemble policies to address the mismatch issues between the estimated behavior policy and the offline dataset. Through a simple offline policy evaluation (OPE) approach, Uni-o4 can achieve multi-step policy improvement safely. We demonstrate that by employing the method above, the fusion of these two paradigms can yield superior offline initialization as well as stable and rapid online fine-tuning capabilities. Through real-world robot tasks, we highlight the benefits of this paradigm for rapid deployment in challenging, previously unseen real-world environments. Additionally, through comprehensive evaluations using numerous simulated benchmarks, we substantiate that our method achieves state-of-the-art performance in both offline and offline-to-online fine-tuning learning. Our website: https://lei-kun.github.io/uni-o4/ .

In this paper, we present an innovative process-oriented math process reward model called Math-Shepherd, which assigns a reward score to each step of math problem solutions. The training of Math-Shepherd is achieved using automatically constructed process-wise supervision data, breaking the bottleneck of heavy reliance on manual annotation in existing work. We explore the effectiveness of Math-Shepherd in two scenarios: 1) Verification: Math-Shepherd is utilized for reranking multiple outputs generated by Large Language Models (LLMs); 2) Reinforcement Learning: Math-Shepherd is employed to reinforce LLMs with step-by-step Proximal Policy Optimization (PPO). With Math-Shepherd, a series of open-source LLMs demonstrates exceptional performance. For instance, the step-by-step PPO with Math-Shepherd significantly improves the accuracy of Mistral-7B (77.9\%to84.1\% on GSM8K and 28.6\%to33.0\% on MATH). The accuracy can be further enhanced to 89.1\% and 43.5\% on GSM8K and MATH with the verification of Math-Shepherd, respectively. We believe that automatic process supervision holds significant potential for the future evolution of LLMs.

Large Language Model (LLM)-based agents have recently shown impressive capabilities in complex reasoning and tool use via multi-step interactions with their environments. While these agents have the potential to tackle complicated tasks, their problem-solving process, i.e., agents' interaction trajectory leading to task completion, remains underexploited. These trajectories contain rich feedback that can navigate agents toward the right directions for solving problems correctly. Although prevailing approaches, such as Monte Carlo Tree Search (MCTS), can effectively balance exploration and exploitation, they ignore the interdependence among various trajectories and lack the diversity of search spaces, which leads to redundant reasoning and suboptimal outcomes. To address these challenges, we propose SE-Agent, a Self-Evolution framework that enables Agents to optimize their reasoning processes iteratively. Our approach revisits and enhances former pilot trajectories through three key operations: revision, recombination, and refinement. This evolutionary mechanism enables two critical advantages: (1) it expands the search space beyond local optima by intelligently exploring diverse solution paths guided by previous trajectories, and (2) it leverages cross-trajectory inspiration to efficiently enhance performance while mitigating the impact of suboptimal reasoning paths. Through these mechanisms, SE-Agent achieves continuous self-evolution that incrementally improves reasoning quality. We evaluate SE-Agent on SWE-bench Verified to resolve real-world GitHub issues. Experimental results across five strong LLMs show that integrating SE-Agent delivers up to 55% relative improvement, achieving state-of-the-art performance among all open-source agents on SWE-bench Verified. Our code and demonstration materials are publicly available at https://github.com/JARVIS-Xs/SE-Agent.

Reinforcement Learning (RL) plays a crucial role in aligning large language models (LLMs) with human preferences and improving their ability to perform complex tasks. However, current approaches either require significant computational resources due to the use of multiple models and extensive online sampling for training (e.g., PPO) or are framed as bandit problems (e.g., DPO, DRO), which often struggle with multi-step reasoning tasks, such as math problem-solving and complex reasoning that involve long chains of thought. To overcome these limitations, we introduce Direct Q-function Optimization (DQO), which formulates the response generation process as a Markov Decision Process (MDP) and utilizes the soft actor-critic (SAC) framework to optimize a Q-function directly parameterized by the language model. The MDP formulation of DQO offers structural advantages over bandit-based methods, enabling more effective process supervision. Experimental results on two math problem-solving datasets, GSM8K and MATH, demonstrate that DQO outperforms previous methods, establishing it as a promising offline reinforcement learning approach for aligning language models.

Text-to-Image (T2I) models have made significant advancements in recent years, but they still struggle to accurately capture intricate details specified in complex compositional prompts. While fine-tuning T2I models with reward objectives has shown promise, it suffers from "reward hacking" and may not generalize well to unseen prompt distributions. In this work, we propose Reward-based Noise Optimization (ReNO), a novel approach that enhances T2I models at inference by optimizing the initial noise based on the signal from one or multiple human preference reward models. Remarkably, solving this optimization problem with gradient ascent for 50 iterations yields impressive results on four different one-step models across two competitive benchmarks, T2I-CompBench and GenEval. Within a computational budget of 20-50 seconds, ReNO-enhanced one-step models consistently surpass the performance of all current open-source Text-to-Image models. Extensive user studies demonstrate that our model is preferred nearly twice as often compared to the popular SDXL model and is on par with the proprietary Stable Diffusion 3 with 8B parameters. Moreover, given the same computational resources, a ReNO-optimized one-step model outperforms widely-used open-source models such as SDXL and PixArt-alpha, highlighting the efficiency and effectiveness of ReNO in enhancing T2I model performance at inference time. Code is available at https://github.com/ExplainableML/ReNO.

Recent studies generally enhance MLLMs' reasoning capabilities via supervised fine-tuning on high-quality chain-of-thought reasoning data, which often leads models to merely imitate successful reasoning paths without understanding what the wrong reasoning paths are. In this work, we aim to enhance the MLLMs' reasoning ability beyond passively imitating positive reasoning paths. To this end, we design Step-wise Group Relative Policy Optimization (StepGRPO), a new online reinforcement learning framework that enables MLLMs to self-improve reasoning ability via simple, effective and dense step-wise rewarding. Specifically, StepGRPO introduces two novel rule-based reasoning rewards: Step-wise Reasoning Accuracy Reward (StepRAR) and Step-wise Reasoning Validity Reward (StepRVR). StepRAR rewards the reasoning paths that contain necessary intermediate reasoning steps via a soft key-step matching technique, while StepRAR rewards reasoning paths that follow a well-structured and logically consistent reasoning process through a reasoning completeness and logic evaluation strategy. With the proposed StepGRPO, we introduce R1-VL, a series of MLLMs with outstanding capabilities in step-by-step reasoning. Extensive experiments over 8 benchmarks demonstrate the superiority of our methods.

It is a challenging problem to reproduce rich spatial details while maintaining temporal consistency in real-world video super-resolution (Real-VSR), especially when we leverage pre-trained generative models such as stable diffusion (SD) for realistic details synthesis. Existing SD-based Real-VSR methods often compromise spatial details for temporal coherence, resulting in suboptimal visual quality. We argue that the key lies in how to effectively extract the degradation-robust temporal consistency priors from the low-quality (LQ) input video and enhance the video details while maintaining the extracted consistency priors. To achieve this, we propose a Dual LoRA Learning (DLoRAL) paradigm to train an effective SD-based one-step diffusion model, achieving realistic frame details and temporal consistency simultaneously. Specifically, we introduce a Cross-Frame Retrieval (CFR) module to aggregate complementary information across frames, and train a Consistency-LoRA (C-LoRA) to learn robust temporal representations from degraded inputs. After consistency learning, we fix the CFR and C-LoRA modules and train a Detail-LoRA (D-LoRA) to enhance spatial details while aligning with the temporal space defined by C-LoRA to keep temporal coherence. The two phases alternate iteratively for optimization, collaboratively delivering consistent and detail-rich outputs. During inference, the two LoRA branches are merged into the SD model, allowing efficient and high-quality video restoration in a single diffusion step. Experiments show that DLoRAL achieves strong performance in both accuracy and speed. Code and models are available at https://github.com/yjsunnn/DLoRAL.

We introduce two complementary techniques for efficient adaptive optimization that reduce memory requirements while accelerating training of large-scale neural networks. The first technique, Subset-Norm adaptive step size, generalizes AdaGrad-Norm and AdaGrad(-Coordinate) by reducing the second moment term's memory footprint from O(d) to O(d) through step-size sharing, where d is the model size. For non-convex smooth objectives under coordinate-wise sub-gaussian gradient noise, we prove a noise-adapted high-probability convergence guarantee showing improved dimensional dependence over existing methods. Our second technique, Subspace-Momentum, reduces the momentum state's memory footprint by operating in a low-dimensional subspace while applying standard SGD in the orthogonal complement. We establish high-probability convergence rates under similar relaxed assumptions. Empirical evaluation on LLaMA models from 60M to 1B parameters demonstrates the effectiveness of our methods, where combining subset-norm with subspace-momentum achieves Adam's validation perplexity in approximately half the training tokens (6.8B vs 13.1B) while using only 20% of the Adam's optimizer-states memory footprint and requiring minimal additional hyperparameter tuning.

Group Relative Policy Optimization (GRPO) has shown strong potential for flow-matching-based text-to-image (T2I) generation, but it faces two key limitations: inaccurate advantage attribution, and the neglect of temporal dynamics of generation. In this work, we argue that shifting the optimization paradigm from the step level to the chunk level can effectively alleviate these issues. Building on this idea, we propose Chunk-GRPO, the first chunk-level GRPO-based approach for T2I generation. The insight is to group consecutive steps into coherent 'chunk's that capture the intrinsic temporal dynamics of flow matching, and to optimize policies at the chunk level. In addition, we introduce an optional weighted sampling strategy to further enhance performance. Extensive experiments show that ChunkGRPO achieves superior results in both preference alignment and image quality, highlighting the promise of chunk-level optimization for GRPO-based methods.

Large language models (LLMs) are increasingly deployed as autonomous agents for multi-turn decision-making tasks. However, current agents typically rely on fixed cognitive patterns: non-thinking models generate immediate responses, while thinking models engage in deep reasoning uniformly. This rigidity is inefficient for long-horizon tasks, where cognitive demands vary significantly from step to step, with some requiring strategic planning and others only routine execution. In this paper, we introduce CogRouter, a framework that trains agents to dynamically adapt cognitive depth at each step. Grounded in ACT-R theory, we design four hierarchical cognitive levels ranging from instinctive responses to strategic planning. Our two-stage training approach includes Cognition-aware Supervised Fine-tuning (CoSFT) to instill stable level-specific patterns, and Cognition-aware Policy Optimization (CoPO) for step-level credit assignment via confidence-aware advantage reweighting. The key insight is that appropriate cognitive depth should maximize the confidence of the resulting action. Experiments on ALFWorld and ScienceWorld demonstrate that CogRouter achieves state-of-the-art performance with superior efficiency. With Qwen2.5-7B, it reaches an 82.3% success rate, outperforming GPT-4o (+40.3%), OpenAI-o3 (+18.3%), and GRPO (+14.0%), while using 62% fewer tokens.

Recent advances in group-based reinforcement learning (RL) have driven frontier large language models (LLMs) in single-turn tasks like mathematical reasoning. However, their scalability to long-horizon LLM agent training remains limited. Unlike static tasks, agent-environment interactions unfold over many steps and often yield sparse or delayed rewards, making credit assignment across individual steps significantly more challenging. In this work, we propose Group-in-Group Policy Optimization (GiGPO), a novel RL algorithm that achieves fine-grained credit assignment for LLM agents while preserving the appealing properties of group-based RL: critic-free, low memory, and stable convergence. GiGPO introduces a two-level structure for estimating relative advantage: (i) At the episode-level, GiGPO computes macro relative advantages based on groups of complete trajectories; (ii) At the step-level, GiGPO introduces an anchor state grouping mechanism that retroactively constructs step-level groups by identifying repeated environment states across trajectories. Actions stemming from the same state are grouped together, enabling micro relative advantage estimation. This hierarchical structure effectively captures both global trajectory quality and local step effectiveness without relying on auxiliary models or additional rollouts. We evaluate GiGPO on two challenging agent benchmarks, ALFWorld and WebShop, using Qwen2.5-1.5B-Instruct and Qwen2.5-7B-Instruct. Crucially, GiGPO delivers fine-grained per-step credit signals and achieves performance gains of > 12\% on ALFWorld and > 9\% on WebShop over the GRPO baseline: all while maintaining the same GPU memory overhead, identical LLM rollout, and incurring little to no additional time cost.

Flow-based 3D generation models typically require dozens of sampling steps during inference. Though few-step distillation methods, particularly Consistency Models (CMs), have achieved substantial advancements in accelerating 2D diffusion models, they remain under-explored for more complex 3D generation tasks. In this study, we propose a novel framework, MDT-dist, for few-step 3D flow distillation. Our approach is built upon a primary objective: distilling the pretrained model to learn the Marginal-Data Transport. Directly learning this objective needs to integrate the velocity fields, while this integral is intractable to be implemented. Therefore, we propose two optimizable objectives, Velocity Matching (VM) and Velocity Distillation (VD), to equivalently convert the optimization target from the transport level to the velocity and the distribution level respectively. Velocity Matching (VM) learns to stably match the velocity fields between the student and the teacher, but inevitably provides biased gradient estimates. Velocity Distillation (VD) further enhances the optimization process by leveraging the learned velocity fields to perform probability density distillation. When evaluated on the pioneer 3D generation framework TRELLIS, our method reduces sampling steps of each flow transformer from 25 to 1 or 2, achieving 0.68s (1 step x 2) and 0.94s (2 steps x 2) latency with 9.0x and 6.5x speedup on A800, while preserving high visual and geometric fidelity. Extensive experiments demonstrate that our method significantly outperforms existing CM distillation methods, and enables TRELLIS to achieve superior performance in few-step 3D generation.

Industrial asset operations workflows are latency-sensitive because a single user query may require coordination over sensor data, work orders, failure modes, forecasting tools, and domain-specific agents. We evaluate this problem on AssetOpsBench (AOB), an industrial agent benchmark whose plan-execute pipeline exposes repeated overhead from tool discovery, LLM planning, MCP tool execution, and final summarization. Existing LLM caching techniques such as KV-cache reuse and embedding-based semantic caching were designed for chatbot serving and break down when output validity depends on time, asset, or sensor parameters. We propose two complementary optimization layers for AOB plan-execute pipelines: a temporal semantic cache and a set of MCP workflow optimizations combining disk-backed tool-discovery caching and dependency-aware parallel step execution. MCP workflow optimizations corresponded to a 1.67x speedup and reduced median end-to-end latency by about 40.0% while the temporal-cache benchmark achieved a median of 30.6x speedup on cache hits. Beyond the speedup, our results expose a concrete failure mode of pure semantic caching for parameter-rich industrial queries, providing a critical analysis of how caching choices interact with evaluation correctness in MCP-backed agent benchmarks.

This paper presents Post-Decision Proximal Policy Optimization (PDPPO), a novel variation of the leading deep reinforcement learning method, Proximal Policy Optimization (PPO). The PDPPO state transition process is divided into two steps: a deterministic step resulting in the post-decision state and a stochastic step leading to the next state. Our approach incorporates post-decision states and dual critics to reduce the problem's dimensionality and enhance the accuracy of value function estimation. Lot-sizing is a mixed integer programming problem for which we exemplify such dynamics. The objective of lot-sizing is to optimize production, delivery fulfillment, and inventory levels in uncertain demand and cost parameters. This paper evaluates the performance of PDPPO across various environments and configurations. Notably, PDPPO with a dual critic architecture achieves nearly double the maximum reward of vanilla PPO in specific scenarios, requiring fewer episode iterations and demonstrating faster and more consistent learning across different initializations. On average, PDPPO outperforms PPO in environments with a stochastic component in the state transition. These results support the benefits of using a post-decision state. Integrating this post-decision state in the value function approximation leads to more informed and efficient learning in high-dimensional and stochastic environments.

Uniform Discrete Diffusion Model (UDM) has recently emerged as a promising paradigm for discrete generative modeling; however, its integration with reinforcement learning remains largely unexplored. We observe that naively applying GRPO to UDM leads to training instability and marginal performance gains. To address this, we propose \Ours, the first framework to integrate UDM with RL. Our method is guided by two key insights: (i) treating the final clean sample as the action provides more accurate and stable optimization signals; and (ii) reconstructing trajectories via the diffusion forward process better aligns probability paths with the pretraining distribution. Additionally, we introduce two strategies, Reduced-Step and CFG-Free, to further improve training efficiency. \Ours significantly improves base model performance across multiple T2I tasks. Notably, GenEval accuracy improves from 69% to 96% and PickScore increases from 20.46 to 23.81, achieving state-of-the-art performance in both continuous and discrete settings. On the OCR benchmark, accuracy rises from 8% to 57%, further validating the generalization ability of our method. Code is available at https://github.com/Yovecent/UDM-GRPO{https://github.com/Yovecent/UDM-GRPO}.

Direct preference optimization (DPO) has shown success in aligning diffusion models with human preference. Previous approaches typically assume a consistent preference label between final generations and noisy samples at intermediate steps, and directly apply DPO to these noisy samples for fine-tuning. However, we theoretically identify inherent issues in this assumption and its impacts on the effectiveness of preference alignment. We first demonstrate the inherent issues from two perspectives: gradient direction and preference order, and then propose a Tailored Preference Optimization (TailorPO) framework for aligning diffusion models with human preference, underpinned by some theoretical insights. Our approach directly ranks intermediate noisy samples based on their step-wise reward, and effectively resolves the gradient direction issues through a simple yet efficient design. Additionally, we incorporate the gradient guidance of diffusion models into preference alignment to further enhance the optimization effectiveness. Experimental results demonstrate that our method significantly improves the model's ability to generate aesthetically pleasing and human-preferred images.

The vast majority of successful deep neural networks are trained using variants of stochastic gradient descent (SGD) algorithms. Recent attempts to improve SGD can be broadly categorized into two approaches: (1) adaptive learning rate schemes, such as AdaGrad and Adam, and (2) accelerated schemes, such as heavy-ball and Nesterov momentum. In this paper, we propose a new optimization algorithm, Lookahead, that is orthogonal to these previous approaches and iteratively updates two sets of weights. Intuitively, the algorithm chooses a search direction by looking ahead at the sequence of fast weights generated by another optimizer. We show that Lookahead improves the learning stability and lowers the variance of its inner optimizer with negligible computation and memory cost. We empirically demonstrate Lookahead can significantly improve the performance of SGD and Adam, even with their default hyperparameter settings on ImageNet, CIFAR-10/100, neural machine translation, and Penn Treebank.

Multimodal reasoning models (MRMs) trained with reinforcement learning with verifiable rewards (RLVR) show improved accuracy on visual reasoning benchmarks. However, we observe that accuracy gains often come at the cost of reasoning quality: generated Chain-of-Thought (CoT) traces are frequently inconsistent with the final answer and poorly grounded in the visual evidence. We systematically study this phenomenon across seven challenging real-world spatial reasoning benchmarks and find that it affects contemporary MRMs such as ViGoRL-Spatial, TreeVGR as well as our own models trained with standard Group Relative Policy Optimization (GRPO). We characterize CoT reasoning quality along two complementary axes: "logical consistency" (does the CoT entail the final answer?) and "visual grounding" (does each reasoning step accurately describe objects, attributes, and spatial relationships in the image?). To address this, we propose Faithful GRPO (FGRPO), a variant of GRPO that enforces consistency and grounding as constraints via Lagrangian dual ascent. FGRPO incorporates batch-level consistency and grounding constraints into the advantage computation within a group, adaptively adjusting the relative importance of constraints during optimization. We evaluate FGRPO on Qwen2.5-VL-7B and 3B backbones across seven spatial datasets. Our results show that FGRPO substantially improves reasoning quality, reducing the inconsistency rate from 24.5% to 1.7% and improving visual grounding scores by +13%. It also improves final answer accuracy over simple GRPO, demonstrating that faithful reasoning enables better answers.

Large Language Models (LLMs) using Chain-of-Thought (CoT) prompting excel at complex reasoning but generate verbose thought processes with considerable redundancy, leading to increased inference costs and reduced efficiency. We introduce a novel CoT compression framework based on step entropy, a metric that quantifies the informational contribution of individual reasoning steps to identify redundancy. Through theoretical analysis and extensive empirical validation on mathematical reasoning benchmarks, we demonstrate that steps with low entropy are indeed highly redundant. Our experiments reveal that an astonishing 80\% of low-entropy intermediate steps can be pruned with minor degradation in the final answer accuracy across DeepSeek-R1-7B, 14B and Qwen3-8B. This finding sharply contrasts with random or high-entropy pruning, which severely impairs reasoning performance. Building on this, we propose a novel two-stage training strategy combining Supervised Fine-Tuning (SFT) and Group Relative Policy Optimization (GRPO) reinforcement learning. This approach enables LLMs to autonomously learn to generate compressed COTs during inference by strategically incorporating [SKIP] tokens. Our method significantly enhances LLM inference efficiency while rigorously preserving accuracy, offering profound implications for practical LLM deployment and a deeper understanding of reasoning structures.

Large language models (LLMs) excel at mathematical reasoning and logical problem-solving. The current popular training paradigms primarily use supervised fine-tuning (SFT) and reinforcement learning (RL) to enhance the models' reasoning abilities. However, when using SFT or RL alone, there are respective challenges: SFT may suffer from overfitting, while RL is prone to mode collapse. The state-of-the-art methods have proposed hybrid training schemes. However, static switching faces challenges such as poor generalization across different tasks and high dependence on data quality. In response to these challenges, inspired by the curriculum learning-quiz mechanism in human reasoning cultivation, We propose SASR, a step-wise adaptive hybrid training framework that theoretically unifies SFT and RL and dynamically balances the two throughout optimization. SASR uses SFT for initial warm-up to establish basic reasoning skills, and then uses an adaptive dynamic adjustment algorithm based on gradient norm and divergence relative to the original distribution to seamlessly integrate SFT with the online RL method GRPO. By monitoring the training status of LLMs and adjusting the training process in sequence, SASR ensures a smooth transition between training schemes, maintaining core reasoning abilities while exploring different paths. Experimental results demonstrate that SASR outperforms SFT, RL, and static hybrid training methods.

Agentic large language models often rely on skills, reusable natural language procedures that guide planning, action, and tool use. In practice, skills are typically improved through prompt engineering or by aligning the task LLM itself, which is costly, model-specific, and often infeasible for closed-source models. Skill optimization is not a one-step problem but a recurrent process with two coupled levels of credit assignment: a useful skill must improve rollout quality under current conditioning, while a useful revision must turn observed outcomes into a better skill for the next round. We propose Skill-R1, a reinforcement learning framework for instance-level recurrent skill optimization from verifiable rewards. Rather than updating the task LLM, Skill-R1 trains a lightweight skill generator that conditions on the task context, prior rollouts, and their verified outcomes to produce skills that steer a frozen task LLM. This preserves black-box compatibility with both open- and closed-source models while making adaptation substantially cheaper than model-level updates. Skill-R1 proceeds over multiple generations: at each step, the current skill induces rollouts whose verified outcomes are fed back to produce the next revision. To optimize this recurrent process, we introduce a bi-level group-relative policy optimization objective combining intra-generation and inter-generation advantages. The intra-generation term compares rollouts under shared skill conditioning, while the inter-generation term rewards revisions that improve behavior across successive generations. Together, these provide a principled objective for directional skill evolution rather than one-shot self-refinement. Empirically, Skill-R1 achieves consistent gains over no-skill baselines and standard GRPO across benchmarks with verifiable rewards, with particularly strong improvements on complex, multi-step tasks.

Contemporary reinforcement learning with verifiable reward methods post-train language models on multi-step reasoning by assigning a single outcome reward uniformly across all tokens in a trajectory. Such uniform assignment ignores which steps contributed to success or failure. Improving credit assignment can address this limitation by enabling targeted refinement of faulty reasoning steps, rather than updating entire trajectories uniformly. Resets are one such simple mechanism, enabling more precise credit assignment by returning to an intermediate state and resampling counterfactual continuations, so that outcome differences can be attributed to decisions made at that point. We propose two such methods: Random-Reset Policy Optimization (RRPO), where reset states are drawn randomly from reasoning steps, and Self-Reset Policy Optimization (SRPO), where the model self-localizes the erroneous step in an incorrect trajectory and resets there. We analyze these methods within the Conservative Policy Iteration (CPI) framework. Extending CPI with a credit-assignment oracle that targets improvable states yields provable improvements over random resets. Across models and reasoning benchmarks, SRPO consistently outperforms standard GRPO and RRPO by sampling multiple suffix continuations at a self-localized reset and learning from their rewards, using only the model itself with no external supervision.

Reinforcement learning from human feedback (RLHF) is the mainstream paradigm used to align large language models (LLMs) with human preferences. Yet existing RLHF heavily relies on accurate and informative reward models, which are vulnerable and sensitive to noise from various sources, e.g. human labeling errors, making the pipeline fragile. In this work, we improve the effectiveness of the reward model by introducing a penalty term on the reward, named as contrastive rewards. %Contrastive rewards Our approach involves two steps: (1) an offline sampling step to obtain responses to prompts that serve as baseline calculation and (2) a contrastive reward calculated using the baseline responses and used in the Proximal Policy Optimization (PPO) step. We show that contrastive rewards enable the LLM to penalize reward uncertainty, improve robustness, encourage improvement over baselines, calibrate according to task difficulty, and reduce variance in PPO. We show empirically contrastive rewards can improve RLHF substantially, evaluated by both GPTs and humans, and our method consistently outperforms strong baselines.

When a real-world scene is captured by a smartphone camera and viewed on its screen, the displayed image often differs noticeably from the original scene in color, brightness, and contrast. This gap persists despite substantial advances in both modern cameras and displays. A key reason is that most pipelines factor the high-dimensional capture-to-display process into two separately calibrated camera and display stages, and then connect them through low-dimensional color transforms, leading to information bottlenecks and inevitable error accumulation. To address this systemic challenge, we propose Color Pass-Through, an end-to-end learned framework that operates directly on captured images. Our key insight is to treat the camera and display as a coupled system rather than calibrating them in isolation. Coupling the camera and display yields two practical advantages: (1) it brings the entire real-world scenes to the display via end-to-end optimization, and (2) it allows efficient one-step calibration for each distinct observer via complete capture-to-display path. We validate Color Pass-Through using both digital and human observers. Compared with representative baselines, our method achieves an average gain of +2.0 points on a 5-point user study and more than 2x improvement on quantitative metrics, demonstrating improved reproduction of the perceived color of the original scene.

Medical image segmentation is evolving from task-specific models toward generalizable frameworks. Recent research leverages Multi-modal Large Language Models (MLLMs) as autonomous agents, employing reinforcement learning with verifiable reward (RLVR) to orchestrate specialized tools like the Segment Anything Model (SAM). However, these approaches often rely on single-turn, rigid interaction strategies and lack process-level supervision during training, which hinders their ability to fully exploit the dynamic potential of interactive tools and leads to redundant actions. To bridge this gap, we propose MedSAM-Agent, a framework that reformulates interactive segmentation as a multi-step autonomous decision-making process. First, we introduce a hybrid prompting strategy for expert-curated trajectory generation, enabling the model to internalize human-like decision heuristics and adaptive refinement strategies. Furthermore, we develop a two-stage training pipeline that integrates multi-turn, end-to-end outcome verification with a clinical-fidelity process reward design to promote interaction parsimony and decision efficiency. Extensive experiments across 6 medical modalities and 21 datasets demonstrate that MedSAM-Agent achieves state-of-the-art performance, effectively unifying autonomous medical reasoning with robust, iterative optimization. Code is available https://github.com/CUHK-AIM-Group/MedSAM-Agent{here}.

With the widespread deployment of Computer-using Agents (CUAs) in complex real-world environments, prevalent long-term risks often lead to severe and irreversible consequences. Most existing guardrails for CUAs adopt a reactive approach, constraining agent behavior only within the current observation space. While these guardrails can prevent immediate short-term risks (e.g., clicking on a phishing link), they cannot proactively avoid long-term risks: seemingly reasonable actions can lead to high-risk consequences that emerge with a delay (e.g., cleaning logs leads to future audits being untraceable), which reactive guardrails cannot identify within the current observation space. To address these limitations, we propose a predictive guardrail approach, with the core idea of aligning predicted future risks with current decisions. Based on this approach, we present SafePred, a predictive guardrail framework for CUAs that establishes a risk-to-decision loop to ensure safe agent behavior. SafePred supports two key abilities: (1) Short- and long-term risk prediction: by using safety policies as the basis for risk prediction, SafePred leverages the prediction capability of the world model to generate semantic representations of both short-term and long-term risks, thereby identifying and pruning actions that lead to high-risk states; (2) Decision optimization: translating predicted risks into actionable safe decision guidances through step-level interventions and task-level re-planning. Extensive experiments show that SafePred significantly reduces high-risk behaviors, achieving over 97.6% safety performance and improving task utility by up to 21.4% compared with reactive baselines.

Closed-loop cooperative driving requires planners that generate realistic multimodal multi-agent trajectories while improving safety and traffic efficiency. Existing diffusion planners can model multimodal behaviors from demonstrations, but they often exhibit weak scene consistency and remain poorly aligned with closed-loop objectives; meanwhile, stable online post-training in reactive multi-agent environments remains difficult. We present Multi-ORFT, which couples scene-conditioned diffusion pre-training with stable online reinforcement post-training. In pre-training, the planner uses inter-agent self-attention, cross-attention, and AdaLN-Zero-based scene conditioning to improve scene consistency and road adherence of joint trajectories. In post-training, we formulate a two-level MDP that exposes step-wise reverse-kernel likelihoods for online optimization, and combine dense trajectory-level rewards with variance-gated group-relative policy optimization (VG-GRPO) to stabilize training. On the WOMD closed-loop benchmark, Multi-ORFT reduces collision rate from 2.04% to 1.89% and off-road rate from 1.68% to 1.36%, while increasing average speed from 8.36 to 8.61 m/s relative to the pre-trained planner, and it outperforms strong open-source baselines including SMART-large, SMART-tiny-CLSFT, and VBD on the primary safety and efficiency metrics. These results show that coupling scene-consistent denoising with stable online diffusion-policy optimization improves the reliability of closed-loop cooperative driving.

Large Language Model (LLM) agents often face significant credit assignment challenges in long-horizon, multi-step tasks due to sparse rewards. Existing value-free methods, such as Group Relative Policy Optimization (GRPO), encounter two fundamental bottlenecks: inaccurate step-level Q-value estimation and misaligned value baselines for intermediate states. To address these limitations, we introduce HCAPO, the first framework to integrate hindsight credit assignment into LLM agents. HCAPO leverages the LLM itself as a post-hoc critic to refine step-level Q-values through hindsight reasoning. Furthermore, HCAPO's multi-scale advantage mechanism effectively supplements the inaccurate value baselines at critical decision states. Evaluations across three challenging benchmarks, including WebShop and ALFWorld, demonstrate that HCAPO consistently outperforms state-of-the-art RL methods. Notably, HCAPO achieves a 7.7% improvement in success rate on WebShop and a 13.8% on ALFWorld over GRPO using the Qwen2.5-7B-Instruct model. These results indicate that HCAPO significantly enhances exploration efficiency, promotes concise decision-making, and ensures scalability in complex, long-horizon tasks.

Answering complex, long-context questions remains a major challenge for large language models (LLMs) as it requires effective question clarifications and context retrieval. We propose Agentic Long-Context Understanding (AgenticLU), a framework designed to enhance an LLM's understanding of such queries by integrating targeted self-clarification with contextual grounding within an agentic workflow. At the core of AgenticLU is Chain-of-Clarifications (CoC), where models refine their understanding through self-generated clarification questions and corresponding contextual groundings. By scaling inference as a tree search where each node represents a CoC step, we achieve 97.8% answer recall on NarrativeQA with a search depth of up to three and a branching factor of eight. To amortize the high cost of this search process to training, we leverage the preference pairs for each step obtained by the CoC workflow and perform two-stage model finetuning: (1) supervised finetuning to learn effective decomposition strategies, and (2) direct preference optimization to enhance reasoning quality. This enables AgenticLU models to generate clarifications and retrieve relevant context effectively and efficiently in a single inference pass. Extensive experiments across seven long-context tasks demonstrate that AgenticLU significantly outperforms state-of-the-art prompting methods and specialized long-context LLMs, achieving robust multi-hop reasoning while sustaining consistent performance as context length grows.

The primary obstacle for applying reinforcement learning (RL) to real-world robotics is the design of effective reward functions. While recently learning-based Process Reward Models (PRMs) are a promising direction, they are often hindered by two fundamental limitations: their reward models lack step-aware understanding and rely on single-view perception, leading to unreliable assessments of fine-grained manipulation progress; and their reward shaping procedures are theoretically unsound, often inducing a semantic trap that misguides policy optimization. To address these, we introduce Dopamine-Reward, a novel reward modeling method for learning a general-purpose, step-aware process reward model from multi-view inputs. At its core is our General Reward Model (GRM), trained on a vast 3,400+ hour dataset, which leverages Step-wise Reward Discretization for structural understanding and Multi-Perspective Reward Fusion to overcome perceptual limitations. Building upon Dopamine-Reward, we propose Dopamine-RL, a robust policy learning framework that employs a theoretically-sound Policy-Invariant Reward Shaping method, which enables the agent to leverage dense rewards for efficient self-improvement without altering the optimal policy, thereby fundamentally avoiding the semantic trap. Extensive experiments across diverse simulated and real-world tasks validate our approach. GRM achieves state-of-the-art accuracy in reward assessment, and Dopamine-RL built on GRM significantly improves policy learning efficiency. For instance, after GRM is adapted to a new task in a one-shot manner from a single expert trajectory, the resulting reward model enables Dopamine-RL to improve the policy from near-zero to 95% success with only 150 online rollouts (approximately 1 hour of real robot interaction), while retaining strong generalization across tasks. Project website: https://robo-dopamine.github.io

Stochastic gradient descent method and its variants constitute the core optimization algorithms that achieve good convergence rates for solving machine learning problems. These rates are obtained especially when these algorithms are fine-tuned for the application at hand. Although this tuning process can require large computational costs, recent work has shown that these costs can be reduced by line search methods that iteratively adjust the stepsize. We propose an alternative approach to stochastic line search by using a new algorithm based on forward step model building. This model building step incorporates second-order information that allows adjusting not only the stepsize but also the search direction. Noting that deep learning model parameters come in groups (layers of tensors), our method builds its model and calculates a new step for each parameter group. This novel diagonalization approach makes the selected step lengths adaptive. We provide convergence rate analysis, and experimentally show that the proposed algorithm achieves faster convergence and better generalization in well-known test problems. More precisely, SMB requires less tuning, and shows comparable performance to other adaptive methods.

We present a new algorithm to optimize distributions defined implicitly by parameterized stochastic diffusions. Doing so allows us to modify the outcome distribution of sampling processes by optimizing over their parameters. We introduce a general framework for first-order optimization of these processes, that performs jointly, in a single loop, optimization and sampling steps. This approach is inspired by recent advances in bilevel optimization and automatic implicit differentiation, leveraging the point of view of sampling as optimization over the space of probability distributions. We provide theoretical guarantees on the performance of our method, as well as experimental results demonstrating its effectiveness in real-world settings.

Optimization plays a costly and crucial role in developing machine learning systems. In learned optimizers, the few hyperparameters of commonly used hand-designed optimizers, e.g. Adam or SGD, are replaced with flexible parametric functions. The parameters of these functions are then optimized so that the resulting learned optimizer minimizes a target loss on a chosen class of models. Learned optimizers can both reduce the number of required training steps and improve the final test loss. However, they can be expensive to train, and once trained can be expensive to use due to computational and memory overhead for the optimizer itself. In this work, we identify and quantify the design features governing the memory, compute, and performance trade-offs for many learned and hand-designed optimizers. We further leverage our analysis to construct a learned optimizer that is both faster and more memory efficient than previous work. Our model and training code are open source.

Diffusion models are emerging expressive generative models, in which a large number of time steps (inference steps) are required for a single image generation. To accelerate such tedious process, reducing steps uniformly is considered as an undisputed principle of diffusion models. We consider that such a uniform assumption is not the optimal solution in practice; i.e., we can find different optimal time steps for different models. Therefore, we propose to search the optimal time steps sequence and compressed model architecture in a unified framework to achieve effective image generation for diffusion models without any further training. Specifically, we first design a unified search space that consists of all possible time steps and various architectures. Then, a two stage evolutionary algorithm is introduced to find the optimal solution in the designed search space. To further accelerate the search process, we employ FID score between generated and real samples to estimate the performance of the sampled examples. As a result, the proposed method is (i).training-free, obtaining the optimal time steps and model architecture without any training process; (ii). orthogonal to most advanced diffusion samplers and can be integrated to gain better sample quality. (iii). generalized, where the searched time steps and architectures can be directly applied on different diffusion models with the same guidance scale. Experimental results show that our method achieves excellent performance by using only a few time steps, e.g. 17.86 FID score on ImageNet 64 times 64 with only four steps, compared to 138.66 with DDIM. The code is available at https://github.com/lilijiangg/AutoDiffusion.

In recent years, a variety of gradient-based first-order methods have been developed to solve bi-level optimization problems for learning applications. However, theoretical guarantees of these existing approaches heavily rely on the simplification that for each fixed upper-level variable, the lower-level solution must be a singleton (a.k.a., Lower-Level Singleton, LLS). In this work, we first design a counter-example to illustrate the invalidation of such LLS condition. Then by formulating BLPs from the view point of optimistic bi-level and aggregating hierarchical objective information, we establish Bi-level Descent Aggregation (BDA), a flexible and modularized algorithmic framework for generic bi-level optimization. Theoretically, we derive a new methodology to prove the convergence of BDA without the LLS condition. Our investigations also demonstrate that BDA is indeed compatible to a verify of particular first-order computation modules. Additionally, as an interesting byproduct, we also improve these conventional first-order bi-level schemes (under the LLS simplification). Particularly, we establish their convergences with weaker assumptions. Extensive experiments justify our theoretical results and demonstrate the superiority of the proposed BDA for different tasks, including hyper-parameter optimization and meta learning.

Optimization in machine learning, both theoretical and applied, is presently dominated by first-order gradient methods such as stochastic gradient descent. Second-order optimization methods, that involve second derivatives and/or second order statistics of the data, are far less prevalent despite strong theoretical properties, due to their prohibitive computation, memory and communication costs. In an attempt to bridge this gap between theoretical and practical optimization, we present a scalable implementation of a second-order preconditioned method (concretely, a variant of full-matrix Adagrad), that along with several critical algorithmic and numerical improvements, provides significant convergence and wall-clock time improvements compared to conventional first-order methods on state-of-the-art deep models. Our novel design effectively utilizes the prevalent heterogeneous hardware architecture for training deep models, consisting of a multicore CPU coupled with multiple accelerator units. We demonstrate superior performance compared to state-of-the-art on very large learning tasks such as machine translation with Transformers, language modeling with BERT, click-through rate prediction on Criteo, and image classification on ImageNet with ResNet-50.

Popular machine learning approaches forgo second-order information due to the difficulty of computing curvature in high dimensions. We present FOSI, a novel meta-algorithm that improves the performance of any base first-order optimizer by efficiently incorporating second-order information during the optimization process. In each iteration, FOSI implicitly splits the function into two quadratic functions defined on orthogonal subspaces, then uses a second-order method to minimize the first, and the base optimizer to minimize the other. We formally analyze FOSI's convergence and the conditions under which it improves a base optimizer. Our empirical evaluation demonstrates that FOSI improves the convergence rate and optimization time of first-order methods such as Heavy-Ball and Adam, and outperforms second-order methods (K-FAC and L-BFGS).

The core challenge of high-dimensional and expensive black-box optimization (BBO) is how to obtain better performance faster with little function evaluation cost. The essence of the problem is how to design an efficient optimization strategy tailored to the target task. This paper designs a powerful optimization framework to automatically learn the optimization strategies from the target or cheap surrogate task without human intervention. However, current methods are weak for this due to poor representation of optimization strategy. To achieve this, 1) drawing on the mechanism of genetic algorithm, we propose a deep neural network framework called B2Opt, which has a stronger representation of optimization strategies based on survival of the fittest; 2) B2Opt can utilize the cheap surrogate functions of the target task to guide the design of the efficient optimization strategies. Compared to the state-of-the-art BBO baselines, B2Opt can achieve multiple orders of magnitude performance improvement with less function evaluation cost. We validate our proposal on high-dimensional synthetic functions and two real-world applications. We also find that deep B2Opt performs better than shallow ones.

We study Stochastic Gradient Descent with AdaGrad stepsizes: a popular adaptive (self-tuning) method for first-order stochastic optimization. Despite being well studied, existing analyses of this method suffer from various shortcomings: they either assume some knowledge of the problem parameters, impose strong global Lipschitz conditions, or fail to give bounds that hold with high probability. We provide a comprehensive analysis of this basic method without any of these limitations, in both the convex and non-convex (smooth) cases, that additionally supports a general ``affine variance'' noise model and provides sharp rates of convergence in both the low-noise and high-noise~regimes.

This paper investigates the global convergence of stepsized Newton methods for convex functions. We propose several simple stepsize schedules with fast global convergence guarantees, up to O (k^{-3}), nearly matching lower complexity bounds Omega (k^{-3.5}) of second-order methods. For cases with multiple plausible smoothness parameterizations or an unknown smoothness constant, we introduce a stepsize backtracking procedure that ensures convergence as if the optimal smoothness parameters were known.

The performance of many machine learning models depends on their hyper-parameter settings. Bayesian Optimization has become a successful tool for hyper-parameter optimization of machine learning algorithms, which aims to identify optimal hyper-parameters during an iterative sequential process. However, most of the Bayesian Optimization algorithms are designed to select models for effectiveness only and ignore the important issue of model training efficiency. Given that both model effectiveness and training time are important for real-world applications, models selected for effectiveness may not meet the strict training time requirements necessary to deploy in a production environment. In this work, we present a unified Bayesian Optimization framework for jointly optimizing models for both prediction effectiveness and training efficiency. We propose an objective that captures the tradeoff between these two metrics and demonstrate how we can jointly optimize them in a principled Bayesian Optimization framework. Experiments on model selection for recommendation tasks indicate models selected this way significantly improves model training efficiency while maintaining strong effectiveness as compared to state-of-the-art Bayesian Optimization algorithms.

Second-order optimization has been developed to accelerate the training of deep neural networks and it is being applied to increasingly larger-scale models. In this study, towards training on further larger scales, we identify a specific parameterization for second-order optimization that promotes feature learning in a stable manner even if the network width increases significantly. Inspired by a maximal update parameterization, we consider a one-step update of the gradient and reveal the appropriate scales of hyperparameters including random initialization, learning rates, and damping terms. Our approach covers two major second-order optimization algorithms, K-FAC and Shampoo, and we demonstrate that our parameterization achieves higher generalization performance in feature learning. In particular, it enables us to transfer the hyperparameters across models with different widths.

Bilevel optimization has been recently revisited for designing and analyzing algorithms in hyperparameter tuning and meta learning tasks. However, due to its nested structure, evaluating exact gradients for high-dimensional problems is computationally challenging. One heuristic to circumvent this difficulty is to use the approximate gradient given by performing truncated back-propagation through the iterative optimization procedure that solves the lower-level problem. Although promising empirical performance has been reported, its theoretical properties are still unclear. In this paper, we analyze the properties of this family of approximate gradients and establish sufficient conditions for convergence. We validate this on several hyperparameter tuning and meta learning tasks. We find that optimization with the approximate gradient computed using few-step back-propagation often performs comparably to optimization with the exact gradient, while requiring far less memory and half the computation time.

Robust optimization provides a mathematical framework for modeling and solving decision-making problems under worst-case uncertainty. This work addresses two-stage robust optimization (2RO) problems (also called adjustable robust optimization), wherein first-stage and second-stage decisions are made before and after uncertainty is realized, respectively. This results in a nested min-max-min optimization problem which is extremely challenging computationally, especially when the decisions are discrete. We propose Neur2RO, an efficient machine learning-driven instantiation of column-and-constraint generation (CCG), a classical iterative algorithm for 2RO. Specifically, we learn to estimate the value function of the second-stage problem via a novel neural network architecture that is easy to optimize over by design. Embedding our neural network into CCG yields high-quality solutions quickly as evidenced by experiments on two 2RO benchmarks, knapsack and capital budgeting. For knapsack, Neur2RO finds solutions that are within roughly 2% of the best-known values in a few seconds compared to the three hours of the state-of-the-art exact branch-and-price algorithm; for larger and more complex instances, Neur2RO finds even better solutions. For capital budgeting, Neur2RO outperforms three variants of the k-adaptability algorithm, particularly on the largest instances, with a 10 to 100-fold reduction in solution time. Our code and data are available at https://github.com/khalil-research/Neur2RO.

This monograph presents the main complexity theorems in convex optimization and their corresponding algorithms. Starting from the fundamental theory of black-box optimization, the material progresses towards recent advances in structural optimization and stochastic optimization. Our presentation of black-box optimization, strongly influenced by Nesterov's seminal book and Nemirovski's lecture notes, includes the analysis of cutting plane methods, as well as (accelerated) gradient descent schemes. We also pay special attention to non-Euclidean settings (relevant algorithms include Frank-Wolfe, mirror descent, and dual averaging) and discuss their relevance in machine learning. We provide a gentle introduction to structural optimization with FISTA (to optimize a sum of a smooth and a simple non-smooth term), saddle-point mirror prox (Nemirovski's alternative to Nesterov's smoothing), and a concise description of interior point methods. In stochastic optimization we discuss stochastic gradient descent, mini-batches, random coordinate descent, and sublinear algorithms. We also briefly touch upon convex relaxation of combinatorial problems and the use of randomness to round solutions, as well as random walks based methods.

Many problems in machine learning involve bilevel optimization (BLO), including hyperparameter optimization, meta-learning, and dataset distillation. Bilevel problems consist of two nested sub-problems, called the outer and inner problems, respectively. In practice, often at least one of these sub-problems is overparameterized. In this case, there are many ways to choose among optima that achieve equivalent objective values. Inspired by recent studies of the implicit bias induced by optimization algorithms in single-level optimization, we investigate the implicit bias of gradient-based algorithms for bilevel optimization. We delineate two standard BLO methods -- cold-start and warm-start -- and show that the converged solution or long-run behavior depends to a large degree on these and other algorithmic choices, such as the hypergradient approximation. We also show that the inner solutions obtained by warm-start BLO can encode a surprising amount of information about the outer objective, even when the outer parameters are low-dimensional. We believe that implicit bias deserves as central a role in the study of bilevel optimization as it has attained in the study of single-level neural net optimization.

Gradient-based optimization has been critical to the success of machine learning, updating a single set of parameters to minimize a single loss. A growing number of applications rely on a generalization of this, where we have a bilevel or nested optimization of which subsets of parameters update on different objectives nested inside each other. We focus on motivating examples of hyperparameter optimization and generative adversarial networks. However, naively applying classical methods often fails when we look at solving these nested problems on a large scale. In this thesis, we build tools for nested optimization that scale to deep learning setups.

We consider function optimization as a sequential decision making problem under budget constraint. This constraint limits the number of objective function evaluations allowed during the optimization. We consider an algorithm inspired by a continuous version of a multi-armed bandit problem which attacks this optimization problem by solving the tradeoff between exploration (initial quasi-uniform search of the domain) and exploitation (local optimization around the potentially global maxima). We introduce the so-called Simultaneous Optimistic Optimization (SOO), a deterministic algorithm that works by domain partitioning. The benefit of such approach are the guarantees on the returned solution and the numerical efficiency of the algorithm. We present this machine learning approach to optimization, and provide the empirical assessment of SOO on the CEC'2014 competition on single objective real-parameter numerical optimization test-suite.

Diffusion models achieve remarkable generation quality but suffer from computational intensive sampling due to suboptimal step discretization. While existing works focus on optimizing denoising directions, we address the principled design of stepsize schedules. This paper proposes Optimal Stepsize Distillation, a dynamic programming framework that extracts theoretically optimal schedules by distilling knowledge from reference trajectories. By reformulating stepsize optimization as recursive error minimization, our method guarantees global discretization bounds through optimal substructure exploitation. Crucially, the distilled schedules demonstrate strong robustness across architectures, ODE solvers, and noise schedules. Experiments show 10x accelerated text-to-image generation while preserving 99.4% performance on GenEval. Our code is available at https://github.com/bebebe666/OptimalSteps.

We study the problem of constrained efficient global optimization, where both the objective and constraints are expensive black-box functions that can be learned with Gaussian processes. We propose CONFIG (CONstrained efFIcient Global Optimization), a simple and effective algorithm to solve it. Under certain regularity assumptions, we show that our algorithm enjoys the same cumulative regret bound as that in the unconstrained case and similar cumulative constraint violation upper bounds. For commonly used Matern and Squared Exponential kernels, our bounds are sublinear and allow us to derive a convergence rate to the optimal solution of the original constrained problem. In addition, our method naturally provides a scheme to declare infeasibility when the original black-box optimization problem is infeasible. Numerical experiments on sampled instances from the Gaussian process, artificial numerical problems, and a black-box building controller tuning problem all demonstrate the competitive performance of our algorithm. Compared to the other state-of-the-art methods, our algorithm significantly improves the theoretical guarantees, while achieving competitive empirical performance.

Machine learning models are often tuned by nesting optimization of model weights inside the optimization of hyperparameters. We give a method to collapse this nested optimization into joint stochastic optimization of weights and hyperparameters. Our process trains a neural network to output approximately optimal weights as a function of hyperparameters. We show that our technique converges to locally optimal weights and hyperparameters for sufficiently large hypernetworks. We compare this method to standard hyperparameter optimization strategies and demonstrate its effectiveness for tuning thousands of hyperparameters.

In machine learning applications, it is well known that carefully designed learning rate (step size) schedules can significantly improve the convergence of commonly used first-order optimization algorithms. Therefore how to set step size adaptively becomes an important research question. A popular and effective method is the Polyak step size, which sets step size adaptively for gradient descent or stochastic gradient descent without the need to estimate the smoothness parameter of the objective function. However, there has not been a principled way to generalize the Polyak step size for algorithms with momentum accelerations. This paper presents a general framework to set the learning rate adaptively for first-order optimization methods with momentum, motivated by the derivation of Polyak step size. It is shown that the resulting methods are much less sensitive to the choice of momentum parameter and may avoid the oscillation of the heavy-ball method on ill-conditioned problems. These adaptive step sizes are further extended to the stochastic settings, which are attractive choices for stochastic gradient descent with momentum. Our methods are demonstrated to be more effective for stochastic gradient methods than prior adaptive step size algorithms in large-scale machine learning tasks.

Optimizing high-dimensional and complex black-box functions is crucial in numerous scientific applications. While Bayesian optimization (BO) is a powerful method for sample-efficient optimization, it struggles with the curse of dimensionality and scaling to thousands of evaluations. Recently, leveraging generative models to solve black-box optimization problems has emerged as a promising framework. However, those methods often underperform compared to BO methods due to limited expressivity and difficulty of uncertainty estimation in high-dimensional spaces. To overcome these issues, we introduce DiBO, a novel framework for solving high-dimensional black-box optimization problems. Our method iterates two stages. First, we train a diffusion model to capture the data distribution and deep ensembles to predict function values with uncertainty quantification. Second, we cast the candidate selection as a posterior inference problem to balance exploration and exploitation in high-dimensional spaces. Concretely, we fine-tune diffusion models to amortize posterior inference. Extensive experiments demonstrate that our method outperforms state-of-the-art baselines across synthetic and real-world tasks. Our code is publicly available https://github.com/umkiyoung/DiBO{here}.

We study the problem of black-box optimization of a function f of any dimension, given function evaluations perturbed by noise. The function is assumed to be locally smooth around one of its global optima, but this smoothness is unknown. Our contribution is an adaptive optimization algorithm, POO or parallel optimistic optimization, that is able to deal with this setting. POO performs almost as well as the best known algorithms requiring the knowledge of the smoothness. Furthermore, POO works for a larger class of functions than what was previously considered, especially for functions that are difficult to optimize, in a very precise sense. We provide a finite-time analysis of POO's performance, which shows that its error after n evaluations is at most a factor of sqrt(ln n) away from the error of the best known optimization algorithms using the knowledge of the smoothness.

Bayesian optimization is an approach to optimizing objective functions that take a long time (minutes or hours) to evaluate. It is best-suited for optimization over continuous domains of less than 20 dimensions, and tolerates stochastic noise in function evaluations. It builds a surrogate for the objective and quantifies the uncertainty in that surrogate using a Bayesian machine learning technique, Gaussian process regression, and then uses an acquisition function defined from this surrogate to decide where to sample. In this tutorial, we describe how Bayesian optimization works, including Gaussian process regression and three common acquisition functions: expected improvement, entropy search, and knowledge gradient. We then discuss more advanced techniques, including running multiple function evaluations in parallel, multi-fidelity and multi-information source optimization, expensive-to-evaluate constraints, random environmental conditions, multi-task Bayesian optimization, and the inclusion of derivative information. We conclude with a discussion of Bayesian optimization software and future research directions in the field. Within our tutorial material we provide a generalization of expected improvement to noisy evaluations, beyond the noise-free setting where it is more commonly applied. This generalization is justified by a formal decision-theoretic argument, standing in contrast to previous ad hoc modifications.

We propose an adaptive step size with an energy approach for a suitable class of preconditioned gradient descent methods. We focus on settings where the preconditioning is applied to address the constraints in optimization problems, such as the Hessian-Riemannian and natural gradient descent methods. More specifically, we incorporate these preconditioned gradient descent algorithms in the recently introduced Adaptive Energy Gradient Descent (AEGD) framework. In particular, we discuss theoretical results on the unconditional energy-stability and convergence rates across three classes of objective functions. Furthermore, our numerical results demonstrate excellent performance of the proposed method on several test bed optimization problems.

We introduce a general method for improving the convergence rate of gradient-based optimizers that is easy to implement and works well in practice. We demonstrate the effectiveness of the method in a range of optimization problems by applying it to stochastic gradient descent, stochastic gradient descent with Nesterov momentum, and Adam, showing that it significantly reduces the need for the manual tuning of the initial learning rate for these commonly used algorithms. Our method works by dynamically updating the learning rate during optimization using the gradient with respect to the learning rate of the update rule itself. Computing this "hypergradient" needs little additional computation, requires only one extra copy of the original gradient to be stored in memory, and relies upon nothing more than what is provided by reverse-mode automatic differentiation.

Automatic differentiation (autodiff) has revolutionized machine learning. It allows to express complex computations by composing elementary ones in creative ways and removes the burden of computing their derivatives by hand. More recently, differentiation of optimization problem solutions has attracted widespread attention with applications such as optimization layers, and in bi-level problems such as hyper-parameter optimization and meta-learning. However, so far, implicit differentiation remained difficult to use for practitioners, as it often required case-by-case tedious mathematical derivations and implementations. In this paper, we propose automatic implicit differentiation, an efficient and modular approach for implicit differentiation of optimization problems. In our approach, the user defines directly in Python a function F capturing the optimality conditions of the problem to be differentiated. Once this is done, we leverage autodiff of F and the implicit function theorem to automatically differentiate the optimization problem. Our approach thus combines the benefits of implicit differentiation and autodiff. It is efficient as it can be added on top of any state-of-the-art solver and modular as the optimality condition specification is decoupled from the implicit differentiation mechanism. We show that seemingly simple principles allow to recover many existing implicit differentiation methods and create new ones easily. We demonstrate the ease of formulating and solving bi-level optimization problems using our framework. We also showcase an application to the sensitivity analysis of molecular dynamics.

We consider stochastic unconstrained bilevel optimization problems when only the first-order gradient oracles are available. While numerous optimization methods have been proposed for tackling bilevel problems, existing methods either tend to require possibly expensive calculations regarding Hessians of lower-level objectives, or lack rigorous finite-time performance guarantees. In this work, we propose a Fully First-order Stochastic Approximation (F2SA) method, and study its non-asymptotic convergence properties. Specifically, we show that F2SA converges to an epsilon-stationary solution of the bilevel problem after epsilon^{-7/2}, epsilon^{-5/2}, and epsilon^{-3/2} iterations (each iteration using O(1) samples) when stochastic noises are in both level objectives, only in the upper-level objective, and not present (deterministic settings), respectively. We further show that if we employ momentum-assisted gradient estimators, the iteration complexities can be improved to epsilon^{-5/2}, epsilon^{-4/2}, and epsilon^{-3/2}, respectively. We demonstrate even superior practical performance of the proposed method over existing second-order based approaches on MNIST data-hypercleaning experiments.

This paper provides a review and commentary on the past, present, and future of numerical optimization algorithms in the context of machine learning applications. Through case studies on text classification and the training of deep neural networks, we discuss how optimization problems arise in machine learning and what makes them challenging. A major theme of our study is that large-scale machine learning represents a distinctive setting in which the stochastic gradient (SG) method has traditionally played a central role while conventional gradient-based nonlinear optimization techniques typically falter. Based on this viewpoint, we present a comprehensive theory of a straightforward, yet versatile SG algorithm, discuss its practical behavior, and highlight opportunities for designing algorithms with improved performance. This leads to a discussion about the next generation of optimization methods for large-scale machine learning, including an investigation of two main streams of research on techniques that diminish noise in the stochastic directions and methods that make use of second-order derivative approximations.

This article reviews modern optimization methods for training neural networks with an emphasis on efficiency and scale. We present state-of-the-art optimization algorithms under a unified algorithmic template that highlights the importance of adapting to the structures in the problem. We then cover how to make these algorithms agnostic to the scale of the problem. Our exposition is intended as an introduction for both practitioners and researchers who wish to be involved in these exciting new developments.

In recent years, bilevel optimization (BLO) has attracted significant attention for its broad applications in machine learning. However, most existing works on BLO remain confined to the single-task setting and rely on the lower-level strong convexity assumption, which significantly restricts their applicability to modern machine learning problems of growing complexity. In this paper, we make the first attempt to extend BLO to the multi-task setting under a relaxed lower-level general convexity (LLGC) assumption. To this end, we reformulate the multi-task bilevel learning (MTBL) problem with LLGC into an equality constrained multi-objective optimization (ECMO) problem. However, ECMO itself is a new problem that has not yet been studied in the literature. To address this gap, we first establish a new Karush-Kuhn-Tucker (KKT)-based Pareto stationarity as the convergence criterion for ECMO algorithm design. Based on this foundation, we propose a weighted Chebyshev (WC)-penalty algorithm that achieves a finite-time convergence rate of O(ST^{-1{2}) to KKT-based Pareto stationarity in both deterministic and stochastic settings, where S denotes the number of objectives, and T is the total iterations. Moreover, by varying the preference vector over the S-dimensional simplex, our WC-penalty method systematically explores the Pareto front. Finally, solutions to the ECMO problem translate directly into solutions for the original MTBL problem, thereby closing the loop between these two foundational optimization frameworks.

Recent work reported that simple Bayesian optimization (BO) methods perform well for high-dimensional real-world tasks, seemingly contradicting prior work and tribal knowledge. This paper investigates why. We identify underlying challenges that arise in high-dimensional BO and explain why recent methods succeed. Our empirical analysis shows that vanishing gradients caused by Gaussian process (GP) initialization schemes play a major role in the failures of high-dimensional Bayesian optimization (HDBO) and that methods that promote local search behaviors are better suited for the task. We find that maximum likelihood estimation (MLE) of GP length scales suffices for state-of-the-art performance. Based on this, we propose a simple variant of MLE called MSR that leverages these findings to achieve state-of-the-art performance on a comprehensive set of real-world applications. We present targeted experiments to illustrate and confirm our findings.

We present a novel adaptive optimization algorithm for large-scale machine learning problems. Equipped with a low-cost estimate of local curvature and Lipschitz smoothness, our method dynamically adapts the search direction and step-size. The search direction contains gradient information preconditioned by a well-scaled diagonal preconditioning matrix that captures the local curvature information. Our methodology does not require the tedious task of learning rate tuning, as the learning rate is updated automatically without adding an extra hyperparameter. We provide convergence guarantees on a comprehensive collection of optimization problems, including convex, strongly convex, and nonconvex problems, in both deterministic and stochastic regimes. We also conduct an extensive empirical evaluation on standard machine learning problems, justifying our algorithm's versatility and demonstrating its strong performance compared to other start-of-the-art first-order and second-order methods.

In this work, we study first-order algorithms for solving Bilevel Optimization (BO) where the objective functions are smooth but possibly nonconvex in both levels and the variables are restricted to closed convex sets. As a first step, we study the landscape of BO through the lens of penalty methods, in which the upper- and lower-level objectives are combined in a weighted sum with penalty parameter sigma > 0. In particular, we establish a strong connection between the penalty function and the hyper-objective by explicitly characterizing the conditions under which the values and derivatives of the two must be O(sigma)-close. A by-product of our analysis is the explicit formula for the gradient of hyper-objective when the lower-level problem has multiple solutions under minimal conditions, which could be of independent interest. Next, viewing the penalty formulation as O(sigma)-approximation of the original BO, we propose first-order algorithms that find an epsilon-stationary solution by optimizing the penalty formulation with sigma = O(epsilon). When the perturbed lower-level problem uniformly satisfies the small-error proximal error-bound (EB) condition, we propose a first-order algorithm that converges to an epsilon-stationary point of the penalty function, using in total O(epsilon^{-3}) and O(epsilon^{-7}) accesses to first-order (stochastic) gradient oracles when the oracle is deterministic and oracles are noisy, respectively. Under an additional assumption on stochastic oracles, we show that the algorithm can be implemented in a fully {\it single-loop} manner, i.e., with O(1) samples per iteration, and achieves the improved oracle-complexity of O(epsilon^{-3}) and O(epsilon^{-5}), respectively.

Trajectory planning is commonly used as part of a local planner in autonomous driving. This paper considers the problem of planning a continuous-curvature-rate trajectory between fixed start and goal states that minimizes a tunable trade-off between passenger comfort and travel time. The problem is an instance of infinite dimensional optimization over two continuous functions: a path, and a velocity profile. We propose a simplification of this problem that facilitates the discretization of both functions. This paper also proposes a method to quickly generate minimal-length paths between start and goal states based on a single tuning parameter: the second derivative of curvature. Furthermore, we discretize the set of velocity profiles along a given path into a selection of acceleration way-points along the path. Gradient-descent is then employed to minimize cost over feasible choices of the second derivative of curvature, and acceleration way-points, resulting in a method that repeatedly solves the path and velocity profiles in an iterative fashion. Numerical examples are provided to illustrate the benefits of the proposed methods.

Learning to optimize (L2O) is an emerging approach that leverages machine learning to develop optimization methods, aiming at reducing the laborious iterations of hand engineering. It automates the design of an optimization method based on its performance on a set of training problems. This data-driven procedure generates methods that can efficiently solve problems similar to those in the training. In sharp contrast, the typical and traditional designs of optimization methods are theory-driven, so they obtain performance guarantees over the classes of problems specified by the theory. The difference makes L2O suitable for repeatedly solving a certain type of optimization problems over a specific distribution of data, while it typically fails on out-of-distribution problems. The practicality of L2O depends on the type of target optimization, the chosen architecture of the method to learn, and the training procedure. This new paradigm has motivated a community of researchers to explore L2O and report their findings. This article is poised to be the first comprehensive survey and benchmark of L2O for continuous optimization. We set up taxonomies, categorize existing works and research directions, present insights, and identify open challenges. We also benchmarked many existing L2O approaches on a few but representative optimization problems. For reproducible research and fair benchmarking purposes, we released our software implementation and data in the package Open-L2O at https://github.com/VITA-Group/Open-L2O.

Minimax problems are notoriously challenging to optimize. However, we demonstrate that the two-timescale extragradient can be a viable solution. By utilizing dynamical systems theory, we show that it converges to points that satisfy the second-order necessary condition of local minimax points, under a mild condition. This work surpasses all previous results as we eliminate a crucial assumption that the Hessian, with respect to the maximization variable, is nondegenerate.

Learning to Optimize (L2O), a technique that utilizes machine learning to learn an optimization algorithm automatically from data, has gained arising attention in recent years. A generic L2O approach parameterizes the iterative update rule and learns the update direction as a black-box network. While the generic approach is widely applicable, the learned model can overfit and may not generalize well to out-of-distribution test sets. In this paper, we derive the basic mathematical conditions that successful update rules commonly satisfy. Consequently, we propose a novel L2O model with a mathematics-inspired structure that is broadly applicable and generalized well to out-of-distribution problems. Numerical simulations validate our theoretical findings and demonstrate the superior empirical performance of the proposed L2O model.

In this paper, we study a class of composite optimization problems whose objective function is given by the summation of a general smooth and nonsmooth component, together with a relatively simple nonsmooth term. While restart strategies are commonly employed in first-order methods to achieve optimal convergence under strong convexity, they introduce structural complexity and practical overhead, making algorithm design and nesting cumbersome. To address this, we propose a restart-free stochastic gradient sliding algorithm that eliminates the need for explicit restart phases when the simple nonsmooth component is strongly convex. Through a novel and carefully designed parameter selection strategy, we prove that the proposed algorithm achieves an ε-solution with only O(log(1ε)) gradient evaluations for the smooth component and O(1ε) stochastic subgradient evaluations for the nonsmooth component, matching the optimal complexity of existing multi-phase (restart-based) methods. Moreover, for the case where the nonsmooth component is structured, allowing the overall problem to be reformulated as a bilinear saddle-point problem, we develop a restart-free accelerated stochastic gradient sliding algorithm. We show that the resulting method requires only O(log(1ε)) gradient computations for the smooth component while preserving an overall iteration complexity of O(1{sqrtε}) for solving the corresponding saddle-point problems. Our work thus provides simpler, restart-f

Computing a Gaussian process (GP) posterior has a computational cost cubical in the number of historical points. A reformulation of the same GP posterior highlights that this complexity mainly depends on how many unique historical points are considered. This can have important implication in active learning settings, where the set of historical points is constructed sequentially by the learner. We show that sequential black-box optimization based on GPs (GP-Opt) can be made efficient by sticking to a candidate solution for multiple evaluation steps and switch only when necessary. Limiting the number of switches also limits the number of unique points in the history of the GP. Thus, the efficient GP reformulation can be used to exactly and cheaply compute the posteriors required to run the GP-Opt algorithms. This approach is especially useful in real-world applications of GP-Opt with high switch costs (e.g. switching chemicals in wet labs, data/model loading in hyperparameter optimization). As examples of this meta-approach, we modify two well-established GP-Opt algorithms, GP-UCB and GP-EI, to switch candidates as infrequently as possible adapting rules from batched GP-Opt. These versions preserve all the theoretical no-regret guarantees while improving practical aspects of the algorithms such as runtime, memory complexity, and the ability of batching candidates and evaluating them in parallel.

The remarkable success of diffusion and flow-matching models has ignited a surge of works on adapting them at test time for controlled generation tasks. Examples range from image editing to restoration, compression and personalization. However, due to the iterative nature of the sampling process in those models, it is computationally impractical to use gradient-based optimization to directly control the image generated at the end of the process. As a result, existing methods typically resort to manipulating each timestep separately. Here we introduce FlowOpt - a zero-order (gradient-free) optimization framework that treats the entire flow process as a black box, enabling optimization through the whole sampling path without backpropagation through the model. Our method is both highly efficient and allows users to monitor the intermediate optimization results and perform early stopping if desired. We prove a sufficient condition on FlowOpt's step-size, under which convergence to the global optimum is guaranteed. We further show how to empirically estimate this upper bound so as to choose an appropriate step-size. We demonstrate how FlowOpt can be used for image editing, showcasing two options: (i) inversion (determining the initial noise that generates a given image), and (ii) directly steering the edited image to be similar to the source image while conforming to a target text prompt. In both cases, FlowOpt achieves state-of-the-art results while using roughly the same number of neural function evaluations (NFEs) as existing methods. Code and examples are available on the project's webpage.

We consider minimizing functions for which it is expensive to compute the (possibly stochastic) gradient. Such functions are prevalent in reinforcement learning, imitation learning and adversarial training. Our target optimization framework uses the (expensive) gradient computation to construct surrogate functions in a target space (e.g. the logits output by a linear model for classification) that can be minimized efficiently. This allows for multiple parameter updates to the model, amortizing the cost of gradient computation. In the full-batch setting, we prove that our surrogate is a global upper-bound on the loss, and can be (locally) minimized using a black-box optimization algorithm. We prove that the resulting majorization-minimization algorithm ensures convergence to a stationary point of the loss. Next, we instantiate our framework in the stochastic setting and propose the SSO algorithm, which can be viewed as projected stochastic gradient descent in the target space. This connection enables us to prove theoretical guarantees for SSO when minimizing convex functions. Our framework allows the use of standard stochastic optimization algorithms to construct surrogates which can be minimized by any deterministic optimization method. To evaluate our framework, we consider a suite of supervised learning and imitation learning problems. Our experiments indicate the benefits of target optimization and the effectiveness of SSO.

Zeroth-order optimization addresses problems where gradient information is inaccessible or impractical to compute. While most existing methods rely on first-order approximations, incorporating second-order (curvature) information can, in principle, significantly accelerate convergence. However, the high cost of function evaluations required to estimate Hessian matrices often limits practical applicability. We present the subspace-based approximate Hessian (ZO-SAH) method, a zeroth-order optimization algorithm that mitigates these costs by focusing on randomly selected two-dimensional subspaces. Within each subspace, ZO-SAH estimates the Hessian by fitting a quadratic polynomial to the objective function and extracting its second-order coefficients. To further reduce function-query costs, ZO-SAH employs a periodic subspace-switching strategy that reuses function evaluations across optimization steps. Experiments on eight benchmark datasets, including logistic regression and deep neural network training tasks, demonstrate that ZO-SAH achieves significantly faster convergence than existing zeroth-order methods.

Approximate second-order optimization methods often exhibit poorer generalization compared to first-order approaches. In this work, we look into this issue through the lens of the loss landscape and find that existing second-order methods tend to converge to sharper minima compared to SGD. In response, we propose Sassha, a novel second-order method designed to enhance generalization by explicitly reducing sharpness of the solution, while stabilizing the computation of approximate Hessians along the optimization trajectory. In fact, this sharpness minimization scheme is crafted also to accommodate lazy Hessian updates, so as to secure efficiency besides flatness. To validate its effectiveness, we conduct a wide range of standard deep learning experiments where Sassha demonstrates its outstanding generalization performance that is comparable to, and mostly better than, other methods. We provide a comprehensive set of analyses including convergence, robustness, stability, efficiency, and cost.

Bayesian optimization provides sample-efficient global optimization for a broad range of applications, including automatic machine learning, engineering, physics, and experimental design. We introduce BoTorch, a modern programming framework for Bayesian optimization that combines Monte-Carlo (MC) acquisition functions, a novel sample average approximation optimization approach, auto-differentiation, and variance reduction techniques. BoTorch's modular design facilitates flexible specification and optimization of probabilistic models written in PyTorch, simplifying implementation of new acquisition functions. Our approach is backed by novel theoretical convergence results and made practical by a distinctive algorithmic foundation that leverages fast predictive distributions, hardware acceleration, and deterministic optimization. We also propose a novel "one-shot" formulation of the Knowledge Gradient, enabled by a combination of our theoretical and software contributions. In experiments, we demonstrate the improved sample efficiency of BoTorch relative to other popular libraries.

In multi-fidelity optimization, biased approximations of varying costs of the target function are available. This paper studies the problem of optimizing a locally smooth function with a limited budget, where the learner has to make a tradeoff between the cost and the bias of these approximations. We first prove lower bounds for the simple regret under different assumptions on the fidelities, based on a cost-to-bias function. We then present the Kometo algorithm which achieves, with additional logarithmic factors, the same rates without any knowledge of the function smoothness and fidelity assumptions, and improves previously proven guarantees. We finally empirically show that our algorithm outperforms previous multi-fidelity optimization methods without the knowledge of problem-dependent parameters.

The optimization of expensive-to-evaluate black-box functions is prevalent in various scientific disciplines. Bayesian optimization is an automatic, general and sample-efficient method to solve these problems with minimal knowledge of the underlying function dynamics. However, the ability of Bayesian optimization to incorporate prior knowledge or beliefs about the function at hand in order to accelerate the optimization is limited, which reduces its appeal for knowledgeable practitioners with tight budgets. To allow domain experts to customize the optimization routine, we propose ColaBO, the first Bayesian-principled framework for incorporating prior beliefs beyond the typical kernel structure, such as the likely location of the optimizer or the optimal value. The generality of ColaBO makes it applicable across different Monte Carlo acquisition functions and types of user beliefs. We empirically demonstrate ColaBO's ability to substantially accelerate optimization when the prior information is accurate, and to retain approximately default performance when it is misleading.

Bayesian Optimization (BO) is typically used to optimize an unknown function f that is noisy and costly to evaluate, by exploiting an acquisition function that must be maximized at each optimization step. Even if provably asymptotically optimal BO algorithms are efficient at optimizing low-dimensional functions, scaling them to high-dimensional spaces remains an open problem, often tackled by assuming an additive structure for f. By doing so, BO algorithms typically introduce additional restrictive assumptions on the additive structure that reduce their applicability domain. This paper contains two main contributions: (i) we relax the restrictive assumptions on the additive structure of f without weakening the maximization guarantees of the acquisition function, and (ii) we address the over-exploration problem for decentralized BO algorithms. To these ends, we propose DuMBO, an asymptotically optimal decentralized BO algorithm that achieves very competitive performance against state-of-the-art BO algorithms, especially when the additive structure of f comprises high-dimensional factors.

Optimizing high-dimensional black-box functions under black-box constraints is a pervasive task in a wide range of scientific and engineering problems. These problems are typically harder than unconstrained problems due to hard-to-find feasible regions. In this work, we reformulate constrained black-box optimization as posterior inference, and perform this inference in the latent space of generative models. Our method iterates through two stages. First, we train flow-based models to capture the data distribution and surrogate models that predict both function values and constraint violations. Second, we cast the candidate selection problem as a posterior inference problem to effectively search for promising candidates that have high objective values while not violating the constraints. Concretely, we utilize outsourced diffusion models to amortize the sampling from the posterior distribution in the latent space of flow-based models, which can bypass the issue of mode collapse. We empirically demonstrate that our method achieves superior performance across synthetic and real-world tasks. Our code is available https://github.com/umkiyoung/CiBO{here}.

This paper presents a new approach and algorithm for solving a class of constrained Bi-Level Optimization (BLO) problems in which the lower-level problem involves constraints coupling both upper-level and lower-level variables. Such problems have recently gained significant attention due to their broad applicability in machine learning. However, conventional gradient-based methods unavoidably rely on computationally intensive calculations related to the Hessian matrix. To address this challenge, we begin by devising a smooth proximal Lagrangian value function to handle the constrained lower-level problem. Utilizing this construct, we introduce a single-level reformulation for constrained BLOs that transforms the original BLO problem into an equivalent optimization problem with smooth constraints. Enabled by this reformulation, we develop a Hessian-free gradient-based algorithm-termed proximal Lagrangian Value function-based Hessian-free Bi-level Algorithm (LV-HBA)-that is straightforward to implement in a single loop manner. Consequently, LV-HBA is especially well-suited for machine learning applications. Furthermore, we offer non-asymptotic convergence analysis for LV-HBA, eliminating the need for traditional strong convexity assumptions for the lower-level problem while also being capable of accommodating non-singleton scenarios. Empirical results substantiate the algorithm's superior practical performance.

This paper focuses on the problem of constrained stochastic optimization. A zeroth order Frank-Wolfe algorithm is proposed, which in addition to the projection-free nature of the vanilla Frank-Wolfe algorithm makes it gradient free. Under convexity and smoothness assumption, we show that the proposed algorithm converges to the optimal objective function at a rate Oleft(1/T^{1/3}right), where T denotes the iteration count. In particular, the primal sub-optimality gap is shown to have a dimension dependence of Oleft(d^{1/3}right), which is the best known dimension dependence among all zeroth order optimization algorithms with one directional derivative per iteration. For non-convex functions, we obtain the Frank-Wolfe gap to be Oleft(d^{1/3}T^{-1/4}right). Experiments on black-box optimization setups demonstrate the efficacy of the proposed algorithm.

We consider solving equality-constrained nonlinear, nonconvex optimization problems. This class of problems appears widely in a variety of applications in machine learning and engineering, ranging from constrained deep neural networks, to optimal control, to PDE-constrained optimization. We develop an adaptive inexact Newton method for this problem class. In each iteration, we solve the Lagrangian Newton system inexactly via a randomized iterative sketching solver, and select a suitable stepsize by performing line search on an exact augmented Lagrangian merit function. The randomized solvers have advantages over deterministic linear system solvers by significantly reducing per-iteration flops complexity and storage cost, when equipped with suitable sketching matrices. Our method adaptively controls the accuracy of the randomized solver and the penalty parameters of the exact augmented Lagrangian, to ensure that the inexact Newton direction is a descent direction of the exact augmented Lagrangian. This allows us to establish a global almost sure convergence. We also show that a unit stepsize is admissible locally, so that our method exhibits a local linear convergence. Furthermore, we prove that the linear convergence can be strengthened to superlinear convergence if we gradually sharpen the adaptive accuracy condition on the randomized solver. We demonstrate the superior performance of our method on benchmark nonlinear problems in CUTEst test set, constrained logistic regression with data from LIBSVM, and a PDE-constrained problem.

As first-order optimization methods become the method of choice for solving large-scale optimization problems, optimization solvers based on first-order algorithms are being built. Such general-purpose solvers must robustly detect infeasible or misspecified problem instances, but the computational complexity of first-order methods for doing so has yet to be formally studied. In this work, we characterize the optimal accelerated rate of infeasibility detection. We show that the standard fixed-point iteration achieves a O(1/k^2) and O(1/k) rates, respectively, on the normalized iterates and the fixed-point residual converging to the infimal displacement vector, while the accelerated fixed-point iteration achieves O(1/k^2) and mathcal{O}(1/k^2) rates. We then provide a matching complexity lower bound to establish that Theta(1/k^2) is indeed the optimal accelerated rate.

We study the problem of optimizing a function under a budgeted number of evaluations. We only assume that the function is locally smooth around one of its global optima. The difficulty of optimization is measured in terms of 1) the amount of noise b of the function evaluation and 2) the local smoothness, d, of the function. A smaller d results in smaller optimization error. We come with a new, simple, and parameter-free approach. First, for all values of b and d, this approach recovers at least the state-of-the-art regret guarantees. Second, our approach additionally obtains these results while being agnostic to the values of both b and d. This leads to the first algorithm that naturally adapts to an unknown range of noise b and leads to significant improvements in a moderate and low-noise regime. Third, our approach also obtains a remarkable improvement over the state-of-the-art SOO algorithm when the noise is very low which includes the case of optimization under deterministic feedback (b=0). There, under our minimal local smoothness assumption, this improvement is of exponential magnitude and holds for a class of functions that covers the vast majority of functions that practitioners optimize (d=0). We show that our algorithmic improvement is borne out in experiments as we empirically show faster convergence on common benchmarks.

Lagrangian Relaxation (LR) is a powerful technique for solving large-scale Mixed Integer Linear Programming (MILP), particularly those with decomposable structures, such as vehicle routing or unit commitment problems. By relaxing the coupling constraints, LR enables parallel subproblem solving and often yields tighter dual bounds than standard linear programming relaxations, which is crucial for efficient branch-and-bound pruning. While recent empirical work has shown promising results using machine learning to predict these multipliers, a theoretical understanding of such methods remains an open question. In this work, we bridge this gap by analyzing the problem of learning LR through the lens of Data-driven Algorithm Design, i.e., a statistical learning problem over a distribution of problem instances. Our contributions are as follows: first, we derive a generalization bound of O(s^{1.5}/N) for the learned multipliers, where s is the number of coupling constraints and N is the sample size. Second, we provide a minimax lower-bound of Ω(s/N), proving that a linear dependency is unavoidable. Third, we constructively close this theoretical gap by proving that Stochastic Gradient Ascent (SGA) with averaging achieves the minimax optimal rate Θ(s/N). Finally, we extend our framework to the learning-to-warm-start setting, proving that it achieves a fast, minimax-optimal rate of Θ(s/N) and establishing a theoretical advantage over direct multiplier prediction.

We analyze Newton's method with lazy Hessian updates for solving general possibly non-convex optimization problems. We propose to reuse a previously seen Hessian for several iterations while computing new gradients at each step of the method. This significantly reduces the overall arithmetical complexity of second-order optimization schemes. By using the cubic regularization technique, we establish fast global convergence of our method to a second-order stationary point, while the Hessian does not need to be updated each iteration. For convex problems, we justify global and local superlinear rates for lazy Newton steps with quadratic regularization, which is easier to compute. The optimal frequency for updating the Hessian is once every d iterations, where d is the dimension of the problem. This provably improves the total arithmetical complexity of second-order algorithms by a factor d.

This work focuses on addressing two major challenges in the context of large-scale nonconvex Bi-Level Optimization (BLO) problems, which are increasingly applied in machine learning due to their ability to model nested structures. These challenges involve ensuring computational efficiency and providing theoretical guarantees. While recent advances in scalable BLO algorithms have primarily relied on lower-level convexity simplification, our work specifically tackles large-scale BLO problems involving nonconvexity in both the upper and lower levels. We simultaneously address computational and theoretical challenges by introducing an innovative single-loop gradient-based algorithm, utilizing the Moreau envelope-based reformulation, and providing non-asymptotic convergence analysis for general nonconvex BLO problems. Notably, our algorithm relies solely on first-order gradient information, enhancing its practicality and efficiency, especially for large-scale BLO learning tasks. We validate our approach's effectiveness through experiments on various synthetic problems, two typical hyper-parameter learning tasks, and a real-world neural architecture search application, collectively demonstrating its superior performance.

In large-scale AI training, Sparse Mixture-of-Experts (s-MoE) layers enable scaling by activating only a small subset of experts per token. An operational challenge in this design is load balancing: routing tokens to minimize the number of idle experts, which is important for the efficient utilization of (costly) GPUs. We provide a theoretical framework for analyzing the Auxiliary-Loss-Free Load Balancing (ALF-LB) procedure -- proposed by DeepSeek's Wang et al. (2024) -- by casting it as a one-step-per-iteration primal-dual method for an assignment problem. First, in a stylized deterministic setting, our framework yields several insightful structural properties: (i) a monotonic improvement of a Lagrangian objective, (ii) a preference rule that moves tokens from overloaded to underloaded experts, and (iii) an approximate-balancing guarantee. Then, we incorporate the stochastic and dynamic nature of AI training using a generalized online optimization formulation. In the online setting, we derive a strong convexity property of the objective that leads to a logarithmic expected regret bound under certain step-size choices. Additionally, we present real experiments on 1B-parameter DeepSeekMoE models to complement our theoretical findings. Together, these results build a principled framework for analyzing the Auxiliary-Loss-Free Load Balancing of s-MoE in AI models.

Solving a linear system Ax=b is a fundamental scientific computing primitive for which numerous solvers and preconditioners have been developed. These come with parameters whose optimal values depend on the system being solved and are often impossible or too expensive to identify; thus in practice sub-optimal heuristics are used. We consider the common setting in which many related linear systems need to be solved, e.g. during a single numerical simulation. In this scenario, can we sequentially choose parameters that attain a near-optimal overall number of iterations, without extra matrix computations? We answer in the affirmative for Successive Over-Relaxation (SOR), a standard solver whose parameter omega has a strong impact on its runtime. For this method, we prove that a bandit online learning algorithm--using only the number of iterations as feedback--can select parameters for a sequence of instances such that the overall cost approaches that of the best fixed omega as the sequence length increases. Furthermore, when given additional structural information, we show that a contextual bandit method asymptotically achieves the performance of the instance-optimal policy, which selects the best omega for each instance. Our work provides the first learning-theoretic treatment of high-precision linear system solvers and the first end-to-end guarantees for data-driven scientific computing, demonstrating theoretically the potential to speed up numerical methods using well-understood learning algorithms.

Bilevel optimization recently has received tremendous attention due to its great success in solving important machine learning problems like meta learning, reinforcement learning, and hyperparameter optimization. Extending single-agent training on bilevel problems to the decentralized setting is a natural generalization, and there has been a flurry of work studying decentralized bilevel optimization algorithms. However, it remains unknown how to design the distributed algorithm with sample complexity and convergence rate comparable to SGD for stochastic optimization, and at the same time without directly computing the exact Hessian or Jacobian matrices. In this paper we propose such an algorithm. More specifically, we propose a novel decentralized stochastic bilevel optimization (DSBO) algorithm that only requires first order stochastic oracle, Hessian-vector product and Jacobian-vector product oracle. The sample complexity of our algorithm matches the currently best known results for DSBO, and the advantage of our algorithm is that it does not require estimating the full Hessian and Jacobian matrices, thereby having improved per-iteration complexity.

Gradient-free/zeroth-order methods for black-box convex optimization have been extensively studied in the last decade with the main focus on oracle calls complexity. In this paper, besides the oracle complexity, we focus also on iteration complexity, and propose a generic approach that, based on optimal first-order methods, allows to obtain in a black-box fashion new zeroth-order algorithms for non-smooth convex optimization problems. Our approach not only leads to optimal oracle complexity, but also allows to obtain iteration complexity similar to first-order methods, which, in turn, allows to exploit parallel computations to accelerate the convergence of our algorithms. We also elaborate on extensions for stochastic optimization problems, saddle-point problems, and distributed optimization.

Bilevel optimization enjoys a wide range of applications in hyper-parameter optimization, meta-learning and reinforcement learning. However, bilevel optimization problems are difficult to solve. Recent progress on scalable bilevel algorithms mainly focuses on bilevel optimization problems where the lower-level objective is either strongly convex or unconstrained. In this work, we tackle the bilevel problem through the lens of the penalty method. We show that under certain conditions, the penalty reformulation recovers the solutions of the original bilevel problem. Further, we propose the penalty-based bilevel gradient descent (PBGD) algorithm and establish its finite-time convergence for the constrained bilevel problem without lower-level strong convexity. Experiments showcase the efficiency of the proposed PBGD algorithm.

With the widespread adoption of machine learning systems, the need to curtail their behavior has become increasingly apparent. This is evidenced by recent advancements towards developing models that satisfy robustness, safety, and fairness requirements. These requirements can be imposed (with generalization guarantees) by formulating constrained learning problems that can then be tackled by dual ascent algorithms. Yet, though these algorithms converge in objective value, even in non-convex settings, they cannot guarantee that their outcome is feasible. Doing so requires randomizing over all iterates, which is impractical in virtually any modern applications. Still, final iterates have been observed to perform well in practice. In this work, we address this gap between theory and practice by characterizing the constraint violation of Lagrangian minimizers associated with optimal dual variables, despite lack of convexity. To do this, we leverage the fact that non-convex, finite-dimensional constrained learning problems can be seen as parametrizations of convex, functional problems. Our results show that rich parametrizations effectively mitigate the issue of feasibility in dual methods, shedding light on prior empirical successes of dual learning. We illustrate our findings in fair learning tasks.