Daily Papers

Iterative algorithms based on thresholding, feedback and null space tuning (NST+HT+FB) for sparse signal recovery are exceedingly effective and fast, particularly for large scale problems. The core algorithm is shown to converge in finitely many steps under a (preconditioned) restricted isometry condition. In this paper, we present a new perspective to analyze the algorithm, which turns out that the efficiency of the algorithm can be further elaborated by an estimate of the number of iterations for the guaranteed convergence. The convergence condition of NST+HT+FB is also improved. Moreover, an adaptive scheme (AdptNST+HT+FB) without the knowledge of the sparsity level is proposed with its convergence guarantee. The number of iterations for the finite step of convergence of the AdptNST+HT+FB scheme is also derived. It is further shown that the number of iterations can be significantly reduced by exploiting the structure of the specific sparse signal or the random measurement matrix.

Transformers have demonstrated effectiveness in in-context solving data-fitting problems from various (latent) models, as reported by Garg et al. However, the absence of an inherent iterative structure in the transformer architecture presents a challenge in emulating the iterative algorithms, which are commonly employed in traditional machine learning methods. To address this, we propose the utilization of looped transformer architecture and its associated training methodology, with the aim of incorporating iterative characteristics into the transformer architectures. Experimental results suggest that the looped transformer achieves performance comparable to the standard transformer in solving various data-fitting problems, while utilizing less than 10\% of the parameter count.

We present a framework for using transformer networks as universal computers by programming them with specific weights and placing them in a loop. Our input sequence acts as a punchcard, consisting of instructions and memory for data read/writes. We demonstrate that a constant number of encoder layers can emulate basic computing blocks, including embedding edit operations, non-linear functions, function calls, program counters, and conditional branches. Using these building blocks, we emulate a small instruction-set computer. This allows us to map iterative algorithms to programs that can be executed by a looped, 13-layer transformer. We show how this transformer, instructed by its input, can emulate a basic calculator, a basic linear algebra library, and in-context learning algorithms that employ backpropagation. Our work highlights the versatility of the attention mechanism, and demonstrates that even shallow transformers can execute full-fledged, general-purpose programs.

In this study we explore the optimization of laser pulse duration to obtain the shortest possible pulse. We do this by employing a feedback loop between a pulse shaper and pulse duration measurements. We apply to this problem several iterative algorithms including gradient descent, Bayesian Optimization and genetic algorithms, using a simulation of the actual laser represented via a semi-physical model of the laser based on the process of linear and non-linear phase accumulation.

We present a feasibility-seeking approach to neural network training. This mathematical optimization framework is distinct from conventional gradient-based loss minimization and uses projection operators and iterative projection algorithms. We reformulate training as a large-scale feasibility problem: finding network parameters and states that satisfy local constraints derived from its elementary operations. Training then involves projecting onto these constraints, a local operation that can be parallelized across the network. We introduce PJAX, a JAX-based software framework that enables this paradigm. PJAX composes projection operators for elementary operations, automatically deriving the solution operators for the feasibility problems (akin to autodiff for derivatives). It inherently supports GPU/TPU acceleration, provides a familiar NumPy-like API, and is extensible. We train diverse architectures (MLPs, CNNs, RNNs) on standard benchmarks using PJAX, demonstrating its functionality and generality. Our results show that this approach is as a compelling alternative to gradient-based training, with clear advantages in parallelism and the ability to handle non-differentiable operations.

We apply the U-Net model for compressive light field synthesis. Compared to methods based on stacked CNN and iterative algorithms, this method offers better image quality, uniformity and less computation.

Human experts often struggle to select the best option from a large set of items with multiple competing objectives, a process bottlenecked by the difficulty of formalizing complex, implicit preferences. To address this, we introduce LISTEN, a framework that leverages a Large Language Model (LLM) as a zero-shot preference oracle, guided only by an expert's high-level priorities in natural language. To operate within LLM constraints like context windows and inference costs, we propose two iterative algorithms: LISTEN-U, which uses the LLM to refine a parametric utility function, and LISTEN-T, a non-parametric method that performs tournament-style selections over small batches of solutions. Evaluated on diverse tasks including flight booking, shopping, and exam scheduling, our results show LISTEN-U excels when preferences are parametrically aligned (a property we measure with a novel concordance metric), while LISTEN-T offers more robust performance. This work explores a promising direction for steering complex multi-objective decisions directly with natural language, reducing the cognitive burden of traditional preference elicitation.

Uplink (UL) dominated sporadic transmission and stringent latency requirement of massive machine type communication (mMTC) forces researchers to abandon complicated grant-acknowledgment based legacy networks. UL grant-free non-orthogonal multiple access (NOMA) provides an array of features which can be harnessed to efficiently solve the problem of massive random connectivity and latency. Because of the inherent sparsity in user activity pattern in mMTC, the trend of existing literature specifically revolves around compressive sensing based multi user detection (CS-MUD) and Bayesian framework paradigm which employs either random or Zadoff-Chu spreading sequences for non-orthogonal multiple access. In this work, we propose sinusoidal code as candidate spreading sequences. We show that, sinusoidal codes allow some non-iterative algorithms to be employed in context of active user detection, channel estimation and data detection in a UL grant-free mMTC system. This relaxes the requirement of several impractical assumptions considered in the state-of-art algorithms with added advantages of performance guarantees and lower computational cost. Extensive simulation results validate the performance potential of sinusoidal codes in realistic mMTC environments.

Most existing learning-based methods for solving imaging inverse problems can be roughly divided into two classes: iterative algorithms, such as plug-and-play and diffusion methods, that leverage pretrained denoisers, and unrolled architectures that are trained end-to-end for specific imaging problems. Iterative methods in the first class are computationally costly and often provide suboptimal reconstruction performance, whereas unrolled architectures are generally specific to a single inverse problem and require expensive training. In this work, we propose a novel non-iterative, lightweight architecture that incorporates knowledge about the forward operator (acquisition physics and noise parameters) without relying on unrolling. Our model is trained to solve a wide range of inverse problems beyond denoising, including deblurring, magnetic resonance imaging, computed tomography, inpainting, and super-resolution. The proposed model can be easily adapted to unseen inverse problems or datasets with a few fine-tuning steps (up to a few images) in a self-supervised way, without ground-truth references. Throughout a series of experiments, we demonstrate state-of-the-art performance from medical imaging to low-photon imaging and microscopy.

Lensless cameras disregard the conventional design that imaging should mimic the human eye. This is done by replacing the lens with a thin mask, and moving image formation to the digital post-processing. State-of-the-art lensless imaging techniques use learned approaches that combine physical modeling and neural networks. However, these approaches make simplifying modeling assumptions for ease of calibration and computation. Moreover, the generalizability of learned approaches to lensless measurements of new masks has not been studied. To this end, we utilize a modular learned reconstruction in which a key component is a pre-processor prior to image recovery. We theoretically demonstrate the pre-processor's necessity for standard image recovery techniques (Wiener filtering and iterative algorithms), and through extensive experiments show its effectiveness for multiple lensless imaging approaches and across datasets of different mask types (amplitude and phase). We also perform the first generalization benchmark across mask types to evaluate how well reconstructions trained with one system generalize to others. Our modular reconstruction enables us to use pre-trained components and transfer learning on new systems to cut down weeks of tedious measurements and training. As part of our work, we open-source four datasets, and software for measuring datasets and for training our modular reconstruction.

Radio interferometric imaging aims to estimate an unknown sky intensity image from degraded observations, acquired through an antenna array. In the theoretical case of a perfectly calibrated array, it has been shown that solving the corresponding imaging problem by iterative algorithms based on convex optimization and compressive sensing theory can be competitive with classical algorithms such as CLEAN. However, in practice, antenna-based gains are unknown and have to be calibrated. Future radio telescopes, such as the SKA, aim at improving imaging resolution and sensitivity by orders of magnitude. At this precision level, the direction-dependency of the gains must be accounted for, and radio interferometric imaging can be understood as a blind deconvolution problem. In this context, the underlying minimization problem is non-convex, and adapted techniques have to be designed. In this work, leveraging recent developments in non-convex optimization, we propose the first joint calibration and imaging method in radio interferometry, with proven convergence guarantees. Our approach, based on a block-coordinate forward-backward algorithm, jointly accounts for visibilities and suitable priors on both the image and the direction-dependent effects (DDEs). As demonstrated in recent works, sparsity remains the prior of choice for the image, while DDEs are modelled as smooth functions of the sky, i.e. spatially band-limited. Finally, we show through simulations the efficiency of our method, for the reconstruction of both images of point sources and complex extended sources. MATLAB code is available on GitHub.

This paper investigates the impact of loss function selection in deep unfolding techniques for sparse signal recovery algorithms. Deep unfolding transforms iterative optimization algorithms into trainable lightweight neural networks by unfolding their iterations as network layers, with various loss functions employed for parameter learning depending on application contexts. We focus on deep unfolded versions of the fundamental iterative shrinkage thresholding algorithm (ISTA) and the iterative hard thresholding algorithm (IHT), comparing supervised learning using mean squared error with unsupervised learning using the objective function of the original optimization problem. Our simulation results reveal that the effect of the choice of loss function significantly depends on the convexity of the optimization problem. For convex ell_1-regularized problems, supervised-ISTA achieves better final recovery accuracy but fails to minimize the original objective function, whereas we empirically observe that unsupervised-ISTA converges to a nearly identical solution as conventional ISTA but with accelerated convergence. Conversely, for nonconvex ell_0-regularized problems, both supervised-IHT and unsupervised-IHT converge to better local minima than the original IHT, showing similar performance regardless of the loss function employed. These findings provide valuable insights into the design of effective deep unfolded networks for sparse signal recovery applications.

Generative adversarial networks (GANs) have made great success in image inpainting yet still have difficulties tackling large missing regions. In contrast, iterative probabilistic algorithms, such as autoregressive and denoising diffusion models, have to be deployed with massive computing resources for decent effect. To achieve high-quality results with low computational cost, we present a novel pixel spread model (PSM) that iteratively employs decoupled probabilistic modeling, combining the optimization efficiency of GANs with the prediction tractability of probabilistic models. As a result, our model selectively spreads informative pixels throughout the image in a few iterations, largely enhancing the completion quality and efficiency. On multiple benchmarks, we achieve new state-of-the-art performance. Code is released at https://github.com/fenglinglwb/PSM.

Besides natural language processing, transformers exhibit extraordinary performance in solving broader applications, including scientific computing and computer vision. Previous works try to explain this from the expressive power and capability perspectives that standard transformers are capable of performing some algorithms. To empower transformers with algorithmic capabilities and motivated by the recently proposed looped transformer (Yang et al., 2024; Giannou et al., 2023), we design a novel transformer block, dubbed Algorithm Transformer (abbreviated as AlgoFormer). Compared with the standard transformer and vanilla looped transformer, the proposed AlgoFormer can achieve significantly higher expressiveness in algorithm representation when using the same number of parameters. In particular, inspired by the structure of human-designed learning algorithms, our transformer block consists of a pre-transformer that is responsible for task pre-processing, a looped transformer for iterative optimization algorithms, and a post-transformer for producing the desired results after post-processing. We provide theoretical evidence of the expressive power of the AlgoFormer in solving some challenging problems, mirroring human-designed algorithms. Furthermore, some theoretical and empirical results are presented to show that the designed transformer has the potential to be smarter than human-designed algorithms. Experimental results demonstrate the empirical superiority of the proposed transformer in that it outperforms the standard transformer and vanilla looped transformer in some challenging tasks.

Machine unlearning -- efficiently removing the effect of a small "forget set" of training data on a pre-trained machine learning model -- has recently attracted significant research interest. Despite this interest, however, recent work shows that existing machine unlearning techniques do not hold up to thorough evaluation in non-convex settings. In this work, we introduce a new machine unlearning technique that exhibits strong empirical performance even in such challenging settings. Our starting point is the perspective that the goal of unlearning is to produce a model whose outputs are statistically indistinguishable from those of a model re-trained on all but the forget set. This perspective naturally suggests a reduction from the unlearning problem to that of data attribution, where the goal is to predict the effect of changing the training set on a model's outputs. Thus motivated, we propose the following meta-algorithm, which we call Datamodel Matching (DMM): given a trained model, we (a) use data attribution to predict the output of the model if it were re-trained on all but the forget set points; then (b) fine-tune the pre-trained model to match these predicted outputs. In a simple convex setting, we show how this approach provably outperforms a variety of iterative unlearning algorithms. Empirically, we use a combination of existing evaluations and a new metric based on the KL-divergence to show that even in non-convex settings, DMM achieves strong unlearning performance relative to existing algorithms. An added benefit of DMM is that it is a meta-algorithm, in the sense that future advances in data attribution translate directly into better unlearning algorithms, pointing to a clear direction for future progress in unlearning.

In recent years, deep network pruning has attracted significant attention in order to enable the rapid deployment of AI into small devices with computation and memory constraints. Pruning is often achieved by dropping redundant weights, neurons, or layers of a deep network while attempting to retain a comparable test performance. Many deep pruning algorithms have been proposed with impressive empirical success. However, existing approaches lack a quantifiable measure to estimate the compressibility of a sub-network during each pruning iteration and thus may under-prune or over-prune the model. In this work, we propose PQ Index (PQI) to measure the potential compressibility of deep neural networks and use this to develop a Sparsity-informed Adaptive Pruning (SAP) algorithm. Our extensive experiments corroborate the hypothesis that for a generic pruning procedure, PQI decreases first when a large model is being effectively regularized and then increases when its compressibility reaches a limit that appears to correspond to the beginning of underfitting. Subsequently, PQI decreases again when the model collapse and significant deterioration in the performance of the model start to occur. Additionally, our experiments demonstrate that the proposed adaptive pruning algorithm with proper choice of hyper-parameters is superior to the iterative pruning algorithms such as the lottery ticket-based pruning methods, in terms of both compression efficiency and robustness.

While Deep Learning excels in structured data as encountered in vision and natural language processing, it failed to meet its expectations on tabular data. For tabular data, Support Vector Machines (SVMs), Random Forests, and Gradient Boosting are the best performing techniques with Gradient Boosting in the lead. Recently, we saw a surge of Deep Learning methods that were tailored to tabular data but still underperform compared to Gradient Boosting on small-sized datasets. We suggest "Hopular", a novel Deep Learning architecture for medium- and small-sized datasets, where each layer is equipped with continuous modern Hopfield networks. The modern Hopfield networks use stored data to identify feature-feature, feature-target, and sample-sample dependencies. Hopular's novelty is that every layer can directly access the original input as well as the whole training set via stored data in the Hopfield networks. Therefore, Hopular can step-wise update its current model and the resulting prediction at every layer like standard iterative learning algorithms. In experiments on small-sized tabular datasets with less than 1,000 samples, Hopular surpasses Gradient Boosting, Random Forests, SVMs, and in particular several Deep Learning methods. In experiments on medium-sized tabular data with about 10,000 samples, Hopular outperforms XGBoost, CatBoost, LightGBM and a state-of-the art Deep Learning method designed for tabular data. Thus, Hopular is a strong alternative to these methods on tabular data.

Cross-validation (CV) is one of the most popular tools for assessing and selecting predictive models. However, standard CV suffers from high computational cost when the number of folds is large. Recently, under the empirical risk minimization (ERM) framework, a line of works proposed efficient methods to approximate CV based on the solution of the ERM problem trained on the full dataset. However, in large-scale problems, it can be hard to obtain the exact solution of the ERM problem, either due to limited computational resources or due to early stopping as a way of preventing overfitting. In this paper, we propose a new paradigm to efficiently approximate CV when the ERM problem is solved via an iterative first-order algorithm, without running until convergence. Our new method extends existing guarantees for CV approximation to hold along the whole trajectory of the algorithm, including at convergence, thus generalizing existing CV approximation methods. Finally, we illustrate the accuracy and computational efficiency of our method through a range of empirical studies.

RANSAC-based algorithms are the standard techniques for robust estimation in computer vision. These algorithms are iterative and computationally expensive; they alternate between random sampling of data, computing hypotheses, and running inlier counting. Many authors tried different approaches to improve efficiency. One of the major improvements is having a guided sampling, letting the RANSAC cycle stop sooner. This paper presents a new adaptive sampling process for RANSAC. Previous methods either assume no prior information about the inlier/outlier classification of data points or use some previously computed scores in the sampling. In this paper, we derive a dynamic Bayesian network that updates individual data points' inlier scores while iterating RANSAC. At each iteration, we apply weighted sampling using the updated scores. Our method works with or without prior data point scorings. In addition, we use the updated inlier/outlier scoring for deriving a new stopping criterion for the RANSAC loop. We test our method in multiple real-world datasets for several applications and obtain state-of-the-art results. Our method outperforms the baselines in accuracy while needing less computational time.

Generating accurate and realistic virtual human movements in real-time is of high importance for a variety of applications in computer graphics, interactive virtual environments, robotics, and biomechanics. This paper introduces a novel real-time inverse kinematics (IK) solver specifically designed for realistic human-like movement generation. Leveraging the automatic differentiation and just-in-time compilation of TensorFlow, the proposed solver efficiently handles complex articulated human skeletons with high degrees of freedom. By treating forward and inverse kinematics as differentiable operations, our method effectively addresses common challenges such as error accumulation and complicated joint limits in multi-constrained problems, which are critical for realistic human motion modeling. We demonstrate the solver's effectiveness on the SMPLX human skeleton model, evaluating its performance against widely used iterative-based IK algorithms, like Cyclic Coordinate Descent (CCD), FABRIK, and the nonlinear optimization algorithm IPOPT. Our experiments cover both simple end-effector tasks and sophisticated, multi-constrained problems with realistic joint limits. Results indicate that our IK solver achieves real-time performance, exhibiting rapid convergence, minimal computational overhead per iteration, and improved success rates compared to existing methods. The project code is available at https://github.com/hvoss-techfak/TF-JAX-IK

Automated data labeling techniques are crucial for accelerating the development of deep learning models, particularly in complex medical imaging applications. However, ensuring accuracy and efficiency remains challenging. This paper presents iterative refinement strategies for automated data labeling in facial landmark diagnosis to enhance accuracy and efficiency for deep learning models in medical applications, including dermatology, plastic surgery, and ophthalmology. Leveraging feedback mechanisms and advanced algorithms, our approach iteratively refines initial labels, reducing reliance on manual intervention while improving label quality. Through empirical evaluation and case studies, we demonstrate the effectiveness of our proposed strategies in deep learning tasks across medical imaging domains. Our results highlight the importance of iterative refinement in automated data labeling to enhance the capabilities of deep learning systems in medical imaging applications.

Language models trained on large-scale corpus often generate content that is harmful, toxic, or contrary to human preferences, making their alignment with human values a critical concern. Reinforcement learning from human feedback (RLHF) with algorithms like PPO is a prevalent approach for alignment but is often complex, unstable, and resource-intensive. Recently, ranking-based alignment methods have emerged, offering stability and effectiveness by replacing the RL framework with supervised fine-tuning, but they are costly due to the need for annotated data. Considering that existing large language models (LLMs) like ChatGPT are already relatively well-aligned and cost-friendly, researchers have begun to align the language model with human preference from AI feedback. The common practices, which unidirectionally distill the instruction-following responses from LLMs, are constrained by their bottleneck. Thus we introduce CycleAlign to distill alignment capabilities from parameter-invisible LLMs (black-box) to a parameter-visible model (white-box) in an iterative manner. With in-context learning (ICL) as the core of the cycle, the black-box models are able to rank the model-generated responses guided by human-craft instruction and demonstrations about their preferences. During iterative interaction, the white-box models also have a judgment about responses generated by them. Consequently, the agreement ranking could be viewed as a pseudo label to dynamically update the in-context demonstrations and improve the preference ranking ability of black-box models. Through multiple interactions, the CycleAlign framework could align the white-box model with the black-box model effectively in a low-resource way. Empirical results illustrate that the model fine-tuned by CycleAlign remarkably exceeds existing methods, and achieves the state-of-the-art performance in alignment with human value.

Recent studies have shown that large language models' (LLMs) mathematical problem-solving capabilities can be enhanced by integrating external tools, such as code interpreters, and employing multi-turn Chain-of-Thought (CoT) reasoning. While current methods focus on synthetic data generation and Supervised Fine-Tuning (SFT), this paper studies the complementary direct preference learning approach to further improve model performance. However, existing direct preference learning algorithms are originally designed for the single-turn chat task, and do not fully address the complexities of multi-turn reasoning and external tool integration required for tool-integrated mathematical reasoning tasks. To fill in this gap, we introduce a multi-turn direct preference learning framework, tailored for this context, that leverages feedback from code interpreters and optimizes trajectory-level preferences. This framework includes multi-turn DPO and multi-turn KTO as specific implementations. The effectiveness of our framework is validated through training of various language models using an augmented prompt set from the GSM8K and MATH datasets. Our results demonstrate substantial improvements: a supervised fine-tuned Gemma-1.1-it-7B model's performance increased from 77.5% to 83.9% on GSM8K and from 46.1% to 51.2% on MATH. Similarly, a Gemma-2-it-9B model improved from 84.1% to 86.3% on GSM8K and from 51.0% to 54.5% on MATH.

Recent advances in decentralized deep learning algorithms have demonstrated cutting-edge performance on various tasks with large pre-trained models. However, a pivotal prerequisite for achieving this level of competitiveness is the significant communication and computation overheads when updating these models, which prohibits the applications of them to real-world scenarios. To address this issue, drawing inspiration from advanced model merging techniques without requiring additional training, we introduce the Decentralized Iterative Merging-And-Training (DIMAT) paradigm--a novel decentralized deep learning framework. Within DIMAT, each agent is trained on their local data and periodically merged with their neighboring agents using advanced model merging techniques like activation matching until convergence is achieved. DIMAT provably converges with the best available rate for nonconvex functions with various first-order methods, while yielding tighter error bounds compared to the popular existing approaches. We conduct a comprehensive empirical analysis to validate DIMAT's superiority over baselines across diverse computer vision tasks sourced from multiple datasets. Empirical results validate our theoretical claims by showing that DIMAT attains faster and higher initial gain in accuracy with independent and identically distributed (IID) and non-IID data, incurring lower communication overhead. This DIMAT paradigm presents a new opportunity for the future decentralized learning, enhancing its adaptability to real-world with sparse and light-weight communication and computation.

Morphing attacks are an emerging threat to state-of-the-art Face Recognition (FR) systems, which aim to create a single image that contains the biometric information of multiple identities. Diffusion Morphs (DiM) are a recently proposed morphing attack that has achieved state-of-the-art performance for representation-based morphing attacks. However, none of the existing research on DiMs have leveraged the iterative nature of DiMs and left the DiM model as a black box, treating it no differently than one would a Generative Adversarial Network (GAN) or Varational AutoEncoder (VAE). We propose a greedy strategy on the iterative sampling process of DiM models which searches for an optimal step guided by an identity-based heuristic function. We compare our proposed algorithm against ten other state-of-the-art morphing algorithms using the open-source SYN-MAD 2022 competition dataset. We find that our proposed algorithm is unreasonably effective, fooling all of the tested FR systems with an MMPMR of 100%, outperforming all other morphing algorithms compared.

In this paper, we consider the problem of Iterative Machine Teaching (IMT), where the teacher provides examples to the learner iteratively such that the learner can achieve fast convergence to a target model. However, existing IMT algorithms are solely based on parameterized families of target models. They mainly focus on convergence in the parameter space, resulting in difficulty when the target models are defined to be functions without dependency on parameters. To address such a limitation, we study a more general task -- Nonparametric Iterative Machine Teaching (NIMT), which aims to teach nonparametric target models to learners in an iterative fashion. Unlike parametric IMT that merely operates in the parameter space, we cast NIMT as a functional optimization problem in the function space. To solve it, we propose both random and greedy functional teaching algorithms. We obtain the iterative teaching dimension (ITD) of the random teaching algorithm under proper assumptions, which serves as a uniform upper bound of ITD in NIMT. Further, the greedy teaching algorithm has a significantly lower ITD, which reaches a tighter upper bound of ITD in NIMT. Finally, we verify the correctness of our theoretical findings with extensive experiments in nonparametric scenarios.

Molecular docking is a key computational tool utilized to predict the binding conformations of small molecules to protein targets, which is fundamental in the design of novel drugs. Despite recent advancements in geometric deep learning-based approaches leading to improvements in blind docking efficiency, these methods have encountered notable challenges, such as limited generalization performance on unseen proteins, the inability to concurrently address the settings of blind docking and site-specific docking, and the frequent occurrence of physical implausibilities such as inter-molecular steric clash. In this study, we introduce DeltaDock, a robust and versatile framework designed for efficient molecular docking to overcome these challenges. DeltaDock operates in a two-step process: rapid initial complex structures sampling followed by multi-scale iterative refinement of the initial structures. In the initial stage, to sample accurate structures with high efficiency, we develop a ligand-dependent binding site prediction model founded on large protein models and graph neural networks. This model is then paired with GPU-accelerated sampling algorithms. The sampled structures are updated using a multi-scale iterative refinement module that captures both protein-ligand atom-atom interactions and residue-atom interactions in the following stage. Distinct from previous geometric deep learning methods that are conditioned on the blind docking setting, DeltaDock demonstrates superior performance in both blind docking and site-specific docking settings. Comprehensive experimental results reveal that DeltaDock consistently surpasses baseline methods in terms of docking accuracy. Furthermore, it displays remarkable generalization capabilities and proficiency for predicting physically valid structures, thereby attesting to its robustness and reliability in various scenarios.

Recent advancements in text-guided diffusion models have unlocked powerful image manipulation capabilities. However, applying these methods to real images necessitates the inversion of the images into the domain of the pretrained diffusion model. Achieving faithful inversion remains a challenge, particularly for more recent models trained to generate images with a small number of denoising steps. In this work, we introduce an inversion method with a high quality-to-operation ratio, enhancing reconstruction accuracy without increasing the number of operations. Building on reversing the diffusion sampling process, our method employs an iterative renoising mechanism at each inversion sampling step. This mechanism refines the approximation of a predicted point along the forward diffusion trajectory, by iteratively applying the pretrained diffusion model, and averaging these predictions. We evaluate the performance of our ReNoise technique using various sampling algorithms and models, including recent accelerated diffusion models. Through comprehensive evaluations and comparisons, we show its effectiveness in terms of both accuracy and speed. Furthermore, we confirm that our method preserves editability by demonstrating text-driven image editing on real images.

Recent research has shown that Large Language Models (LLMs) are vulnerable to automated jailbreak attacks, where adversarial suffixes crafted by algorithms appended to harmful queries bypass safety alignment and trigger unintended responses. Current methods for generating these suffixes are computationally expensive and have low Attack Success Rates (ASR), especially against well-aligned models like Llama2 and Llama3. To overcome these limitations, we introduce ADV-LLM, an iterative self-tuning process that crafts adversarial LLMs with enhanced jailbreak ability. Our framework significantly reduces the computational cost of generating adversarial suffixes while achieving nearly 100\% ASR on various open-source LLMs. Moreover, it exhibits strong attack transferability to closed-source models, achieving 99\% ASR on GPT-3.5 and 49\% ASR on GPT-4, despite being optimized solely on Llama3. Beyond improving jailbreak ability, ADV-LLM provides valuable insights for future safety alignment research through its ability to generate large datasets for studying LLM safety.

This paper studies the theoretical framework of the alignment process of generative models with Reinforcement Learning from Human Feedback (RLHF). We consider a standard mathematical formulation, the reverse-KL regularized contextual bandit for RLHF. Despite its widespread practical application, a rigorous theoretical analysis of this formulation remains open. We investigate its behavior in three distinct settings -- offline, online, and hybrid -- and propose efficient algorithms with finite-sample theoretical guarantees. Moving towards practical applications, our framework, with a robust approximation of the information-theoretical policy improvement oracle, naturally gives rise to several novel RLHF algorithms. This includes an iterative version of the Direct Preference Optimization (DPO) algorithm for online settings, and a multi-step rejection sampling strategy for offline scenarios. Our empirical evaluations on real-world alignment experiment of large language model demonstrate that these proposed methods significantly surpass existing strong baselines, such as DPO and Rejection Sampling Optimization (RSO), showcasing the connections between solid theoretical foundations and their powerful practical implementations.

The Multi-Prize Lottery Ticket Hypothesis posits that randomly initialized neural networks contain several subnetworks that achieve comparable accuracy to fully trained models of the same architecture. However, current methods require that the network is sufficiently overparameterized. In this work, we propose a modification to two state-of-the-art algorithms (Edge-Popup and Biprop) that finds high-accuracy subnetworks with no additional storage cost or scaling. The algorithm, Iterative Weight Recycling, identifies subsets of important weights within a randomly initialized network for intra-layer reuse. Empirically we show improvements on smaller network architectures and higher prune rates, finding that model sparsity can be increased through the "recycling" of existing weights. In addition to Iterative Weight Recycling, we complement the Multi-Prize Lottery Ticket Hypothesis with a reciprocal finding: high-accuracy, randomly initialized subnetwork's produce diverse masks, despite being generated with the same hyperparameter's and pruning strategy. We explore the landscapes of these masks, which show high variability.

The generative power of diffusion models (DMs) has recently enabled high-performing decision-making algorithms in offline reinforcement learning (RL), achieving state-of-the-art results across standard benchmarks. Among them, Diffusion Q-Learning (DQL) stands out as a leading method for its consistently strong performance. Nevertheless, DQL remains limited in practice due to its reliance on multi-step denoising for action generation during both training and inference. Although one-step denoising is desirable, simply applying it to DQL leads to a drastic performance drop. In this work, we revisit DQL and identify its core limitations. We then propose One-Step Flow Q-Learning (OFQL), a novel framework that enables efficient one-step action generation during both training and inference, without requiring auxiliary models, distillation, or multi-phase training. Specifically, OFQL reformulates DQL within the sample-efficient Flow Matching (FM) framework. While conventional FM induces curved generative trajectories that impede one-step generation, OFQL instead learns an average velocity field that facilitates direct, accurate action generation. Collectively, OFQL eliminates the need for multi-step sampling and recursive gradient updates in DQL, resulting in faster and more robust training and inference. Extensive experiments on the D4RL benchmark demonstrate that OFQL outperforms DQL and other diffusion-based baselines, while substantially reducing both training and inference time compared to DQL.

In a convergence of machine learning and biology, we reveal that diffusion models are evolutionary algorithms. By considering evolution as a denoising process and reversed evolution as diffusion, we mathematically demonstrate that diffusion models inherently perform evolutionary algorithms, naturally encompassing selection, mutation, and reproductive isolation. Building on this equivalence, we propose the Diffusion Evolution method: an evolutionary algorithm utilizing iterative denoising -- as originally introduced in the context of diffusion models -- to heuristically refine solutions in parameter spaces. Unlike traditional approaches, Diffusion Evolution efficiently identifies multiple optimal solutions and outperforms prominent mainstream evolutionary algorithms. Furthermore, leveraging advanced concepts from diffusion models, namely latent space diffusion and accelerated sampling, we introduce Latent Space Diffusion Evolution, which finds solutions for evolutionary tasks in high-dimensional complex parameter space while significantly reducing computational steps. This parallel between diffusion and evolution not only bridges two different fields but also opens new avenues for mutual enhancement, raising questions about open-ended evolution and potentially utilizing non-Gaussian or discrete diffusion models in the context of Diffusion Evolution.

We propose a class of greedy algorithms for weighted sparse recovery by considering new loss function-based generalizations of Orthogonal Matching Pursuit (OMP). Given a (regularized) loss function, the proposed algorithms alternate the iterative construction of the signal support via greedy index selection and a signal update based on solving a local data-fitting problem restricted to the current support. We show that greedy selection rules associated with popular weighted sparsity-promoting loss functions admit explicitly computable and simple formulas. Specifically, we consider ell^0 - and ell^1 -based versions of the weighted LASSO (Least Absolute Shrinkage and Selection Operator), the Square-Root LASSO (SR-LASSO) and the Least Absolute Deviations LASSO (LAD-LASSO). Through numerical experiments on Gaussian compressive sensing and high-dimensional function approximation, we demonstrate the effectiveness of the proposed algorithms and empirically show that they inherit desirable characteristics from the corresponding loss functions, such as SR-LASSO's noise-blind optimal parameter tuning and LAD-LASSO's fault tolerance. In doing so, our study sheds new light on the connection between greedy sparse recovery and convex relaxation.

Neural architecture search (NAS), the study of automating the discovery of optimal deep neural network architectures for tasks in domains such as computer vision and natural language processing, has seen rapid growth in the machine learning research community. While there have been many recent advancements in NAS, there is still a significant focus on reducing the computational cost incurred when validating discovered architectures by making search more efficient. Evolutionary algorithms, specifically genetic algorithms, have a history of usage in NAS and continue to gain popularity versus other optimization approaches as a highly efficient way to explore the architecture objective space. Most NAS research efforts have centered around computer vision tasks and only recently have other modalities, such as the rapidly growing field of natural language processing, been investigated in depth. In this work, we show how genetic algorithms can be paired with lightly trained objective predictors in an iterative cycle to accelerate multi-objective architectural exploration in a way that works in the modalities of both machine translation and image classification.

We consider the problem of learning good trajectories for manipulation tasks. This is challenging because the criterion defining a good trajectory varies with users, tasks and environments. In this paper, we propose a co-active online learning framework for teaching robots the preferences of its users for object manipulation tasks. The key novelty of our approach lies in the type of feedback expected from the user: the human user does not need to demonstrate optimal trajectories as training data, but merely needs to iteratively provide trajectories that slightly improve over the trajectory currently proposed by the system. We argue that this co-active preference feedback can be more easily elicited from the user than demonstrations of optimal trajectories, which are often challenging and non-intuitive to provide on high degrees of freedom manipulators. Nevertheless, theoretical regret bounds of our algorithm match the asymptotic rates of optimal trajectory algorithms. We demonstrate the generalizability of our algorithm on a variety of grocery checkout tasks, for whom, the preferences were not only influenced by the object being manipulated but also by the surrounding environment.For more details and a demonstration video, visit: \url{http://pr.cs.cornell.edu/coactive}

We present a constraint-based algorithm for learning causal structures from observational time-series data, in the presence of latent confounders. We assume a discrete-time, stationary structural vector autoregressive process, with both temporal and contemporaneous causal relations. One may ask if temporal and contemporaneous relations should be treated differently. The presented algorithm gradually refines a causal graph by learning long-term temporal relations before short-term ones, where contemporaneous relations are learned last. This ordering of causal relations to be learnt leads to a reduction in the required number of statistical tests. We validate this reduction empirically and demonstrate that it leads to higher accuracy for synthetic data and more plausible causal graphs for real-world data compared to state-of-the-art algorithms.

Recently, peoples awareness of online purchases has significantly risen. This has given rise to online retail platforms and the need for a better understanding of customer purchasing behaviour. Retail companies are pressed with the need to deal with a high volume of customer purchases, which requires sophisticated approaches to perform more accurate and efficient customer segmentation. Customer segmentation is a marketing analytical tool that aids customer-centric service and thus enhances profitability. In this paper, we aim to develop a customer segmentation model to improve decision-making processes in the retail market industry. To achieve this, we employed a UK-based online retail dataset obtained from the UCI machine learning repository. The retail dataset consists of 541,909 customer records and eight features. Our study adopted the RFM (recency, frequency, and monetary) framework to quantify customer values. Thereafter, we compared several state-of-the-art (SOTA) clustering algorithms, namely, K-means clustering, the Gaussian mixture model (GMM), density-based spatial clustering of applications with noise (DBSCAN), agglomerative clustering, and balanced iterative reducing and clustering using hierarchies (BIRCH). The results showed the GMM outperformed other approaches, with a Silhouette Score of 0.80.

Social media platforms frequently impose restrictive policies to moderate user content, prompting the emergence of creative evasion language strategies. This paper presents a multi-agent framework based on Large Language Models (LLMs) to simulate the iterative evolution of language strategies under regulatory constraints. In this framework, participant agents, as social media users, continuously evolve their language expression, while supervisory agents emulate platform-level regulation by assessing policy violations. To achieve a more faithful simulation, we employ a dual design of language strategies (constraint and expression) to differentiate conflicting goals and utilize an LLM-driven GA (Genetic Algorithm) for the selection, mutation, and crossover of language strategies. The framework is evaluated using two distinct scenarios: an abstract password game and a realistic simulated illegal pet trade scenario. Experimental results demonstrate that as the number of dialogue rounds increases, both the number of uninterrupted dialogue turns and the accuracy of information transmission improve significantly. Furthermore, a user study with 40 participants validates the real-world relevance of the generated dialogues and strategies. Moreover, ablation studies validate the importance of the GA, emphasizing its contribution to long-term adaptability and improved overall results.

Real-world data for classification is often labeled by multiple annotators. For analyzing such data, we introduce CROWDLAB, a straightforward approach to utilize any trained classifier to estimate: (1) A consensus label for each example that aggregates the available annotations; (2) A confidence score for how likely each consensus label is correct; (3) A rating for each annotator quantifying the overall correctness of their labels. Existing algorithms to estimate related quantities in crowdsourcing often rely on sophisticated generative models with iterative inference. CROWDLAB instead uses a straightforward weighted ensemble. Existing algorithms often rely solely on annotator statistics, ignoring the features of the examples from which the annotations derive. CROWDLAB utilizes any classifier model trained on these features, and can thus better generalize between examples with similar features. On real-world multi-annotator image data, our proposed method provides superior estimates for (1)-(3) than existing algorithms like Dawid-Skene/GLAD.

Recent agent frameworks and inference-time algorithms often struggle with complex planning problems due to limitations in verifying generated plans or reasoning and varying complexity of instances within a single task. Many existing methods for these tasks either perform task-level verification without considering constraints or apply inference-time algorithms without adapting to instance-level complexity. To address these limitations, we propose PlanGEN, a model-agnostic and easily scalable agent framework with three key components: constraint, verification, and selection agents. Specifically, our approach proposes constraint-guided iterative verification to enhance performance of inference-time algorithms--Best of N, Tree-of-Thought, and REBASE. In PlanGEN framework, the selection agent optimizes algorithm choice based on instance complexity, ensuring better adaptability to complex planning problems. Experimental results demonstrate significant improvements over the strongest baseline across multiple benchmarks, achieving state-of-the-art results on NATURAL PLAN (sim8%uparrow), OlympiadBench (sim4%uparrow), DocFinQA (sim7%uparrow), and GPQA (sim1%uparrow). Our key finding highlights that constraint-guided iterative verification improves inference-time algorithms, and adaptive selection further boosts performance on complex planning and reasoning problems.

In practical settings, differentially private Federated learning (DP-FL) is the dominant method for training models from private, on-device client data. Recent work has suggested that DP-FL may be enhanced or outperformed by methods that use DP synthetic data (Wu et al., 2024; Hou et al., 2024). The primary algorithms for generating DP synthetic data for FL applications require careful prompt engineering based on public information and/or iterative private client feedback. Our key insight is that the private client feedback collected by prior DP synthetic data methods (Hou et al., 2024; Xie et al., 2024) can be viewed as an RL (reinforcement learning) reward. Our algorithm, Policy Optimization for Private Data (POPri) harnesses client feedback using policy optimization algorithms such as Direct Preference Optimization (DPO) to fine-tune LLMs to generate high-quality DP synthetic data. To evaluate POPri, we release LargeFedBench, a new federated text benchmark for uncontaminated LLM evaluations on federated client data. POPri substantially improves the utility of DP synthetic data relative to prior work on LargeFedBench datasets and an existing benchmark from Xie et al. (2024). POPri closes the gap between next-token prediction accuracy in the fully-private and non-private settings by up to 58%, compared to 28% for prior synthetic data methods, and 3% for state-of-the-art DP federated learning methods. The code and data are available at https://github.com/meiyuw/POPri.

Learning Rate Rewinding (LRR) has been established as a strong variant of Iterative Magnitude Pruning (IMP) to find lottery tickets in deep overparameterized neural networks. While both iterative pruning schemes couple structure and parameter learning, understanding how LRR excels in both aspects can bring us closer to the design of more flexible deep learning algorithms that can optimize diverse sets of sparse architectures. To this end, we conduct experiments that disentangle the effect of mask learning and parameter optimization and how both benefit from overparameterization. The ability of LRR to flip parameter signs early and stay robust to sign perturbations seems to make it not only more effective in mask identification but also in optimizing diverse sets of masks, including random ones. In support of this hypothesis, we prove in a simplified single hidden neuron setting that LRR succeeds in more cases than IMP, as it can escape initially problematic sign configurations.

Gradient regularization (GR) is a method that penalizes the gradient norm of the training loss during training. While some studies have reported that GR can improve generalization performance, little attention has been paid to it from the algorithmic perspective, that is, the algorithms of GR that efficiently improve the performance. In this study, we first reveal that a specific finite-difference computation, composed of both gradient ascent and descent steps, reduces the computational cost of GR. Next, we show that the finite-difference computation also works better in the sense of generalization performance. We theoretically analyze a solvable model, a diagonal linear network, and clarify that GR has a desirable implicit bias to so-called rich regime and finite-difference computation strengthens this bias. Furthermore, finite-difference GR is closely related to some other algorithms based on iterative ascent and descent steps for exploring flat minima. In particular, we reveal that the flooding method can perform finite-difference GR in an implicit way. Thus, this work broadens our understanding of GR for both practice and theory.

Automatic analysis of the enormous sets of images is a critical task in life sciences. This faces many challenges such as: algorithms are highly parameterized, significant human input is intertwined, and lacking a standard meta-visualization approach. This paper proposes an alternative iterative approach for optimizing input parameters, saving time by minimizing the user involvement, and allowing for understanding the workflow of algorithms and discovering new ones. The main focus is on developing an interactive visualization technique that enables users to analyze the relationships between sampled input parameters and corresponding output. This technique is implemented as a prototype called Veni Vidi Vici, or "I came, I saw, I conquered." This strategy is inspired by the mathematical formulas of numbering computable functions and is developed atop ImageJ, a scientific image processing program. A case study is presented to investigate the proposed framework. Finally, the paper explores some potential future issues in the application of the proposed approach in parameter space analysis in visualization.

Recent advances in Neural Architecture Search (NAS) such as one-shot NAS offer the ability to extract specialized hardware-aware sub-network configurations from a task-specific super-network. While considerable effort has been employed towards improving the first stage, namely, the training of the super-network, the search for derivative high-performing sub-networks is still under-explored. Popular methods decouple the super-network training from the sub-network search and use performance predictors to reduce the computational burden of searching on different hardware platforms. We propose a flexible search framework that automatically and efficiently finds optimal sub-networks that are optimized for different performance metrics and hardware configurations. Specifically, we show how evolutionary algorithms can be paired with lightly trained objective predictors in an iterative cycle to accelerate architecture search in a multi-objective setting for various modalities including machine translation and image classification.

Large Language Model (LLM) based multi-agent systems (MAS) show remarkable potential in collaborative problem-solving, yet they still face critical challenges: low communication efficiency, poor scalability, and a lack of effective parameter-updating optimization methods. We present Optima, a novel framework that addresses these issues by significantly enhancing both communication efficiency and task effectiveness in LLM-based MAS through LLM training. Optima employs an iterative generate, rank, select, and train paradigm with a reward function balancing task performance, token efficiency, and communication readability. We explore various RL algorithms, including Supervised Fine-Tuning, Direct Preference Optimization, and their hybrid approaches, providing insights into their effectiveness-efficiency trade-offs. We integrate Monte Carlo Tree Search-inspired techniques for DPO data generation, treating conversation turns as tree nodes to explore diverse interaction paths. Evaluated on common multi-agent tasks, including information-asymmetric question answering and complex reasoning, Optima shows consistent and substantial improvements over single-agent baselines and vanilla MAS based on Llama 3 8B, achieving up to 2.8x performance gain with less than 10\% tokens on tasks requiring heavy information exchange. Moreover, Optima's efficiency gains open new possibilities for leveraging inference-compute more effectively, leading to improved inference-time scaling laws. By addressing fundamental challenges in LLM-based MAS, Optima shows the potential towards scalable, efficient, and effective MAS (https://chenweize1998.github.io/optima-project-page).

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.

Limitations on bandwidth and power consumption impose strict bounds on data rates of diagnostic imaging systems. Consequently, the design of suitable (i.e. task- and data-aware) compression and reconstruction techniques has attracted considerable attention in recent years. Compressed sensing emerged as a popular framework for sparse signal reconstruction from a small set of compressed measurements. However, typical compressed sensing designs measure a (non)linearly weighted combination of all input signal elements, which poses practical challenges. These designs are also not necessarily task-optimal. In addition, real-time recovery is hampered by the iterative and time-consuming nature of sparse recovery algorithms. Recently, deep learning methods have shown promise for fast recovery from compressed measurements, but the design of adequate and practical sensing strategies remains a challenge. Here, we propose a deep learning solution termed Deep Probabilistic Sub-sampling (DPS), that learns a task-driven sub-sampling pattern, while jointly training a subsequent task model. Once learned, the task-based sub-sampling patterns are fixed and straightforwardly implementable, e.g. by non-uniform analog-to-digital conversion, sparse array design, or slow-time ultrasound pulsing schemes. The effectiveness of our framework is demonstrated in-silico for sparse signal recovery from partial Fourier measurements, and in-vivo for both anatomical image and tissue-motion (Doppler) reconstruction from sub-sampled medical ultrasound imaging data.

Transition state (TS) structures define the critical geometries and energy barriers underlying chemical reactivity, yet their fleeting nature renders them experimentally elusive and drives the reliance on costly, high-throughput density functional theory (DFT) calculations. Here, we introduce TS-GEN, a conditional flow-matching generative model that maps samples from a simple Gaussian prior directly to transition-state saddle-point geometries in a single, deterministic pass. By embedding both reactant and product conformations as conditioning information, TS-GEN learns to transport latent noise to true TS structures via an optimal-transport path, effectively replacing the iterative optimization common in nudged-elastic band or string-method algorithms. TS-GEN delivers unprecedented accuracy, achieving a root-mean-square deviation of 0.004 mathring{A} (vs. 0.103 mathring{A} for prior state-of-the-art) and a mean barrier-height error of 1.019 {rm kcal/mol} (vs. 2.864 {rm kcal/mol}), while requiring only 0.06 {rm s} GPU time per inference. Over 87% of generated TSs meet chemical-accuracy criteria (<1.58 {rm kcal/mol} error), substantially outpacing existing methods. TS-GEN also exhibits strong transferability to out-of-distribution reactions from a larger database. By uniting sub-angstrom precision, sub-second speed, and broad applicability, TS-GEN will be highly useful for high-throughput exploration of complex reaction networks, paving the way to the exploration of novel chemical reaction mechanisms.

Reinforcement Learning with Human Feedback (RLHF) has achieved great success in aligning large language models (LLMs) with human preferences. Prevalent RLHF approaches are reward-based, following the Bradley-Terry (BT) model assumption, which may not fully capture the complexity of human preferences. In this paper, we explore RLHF under a general preference framework and approach it from a game-theoretic perspective. Specifically, we formulate the problem as a two-player game and propose a novel algorithm, iterative Nash policy optimization (INPO). The key idea is to let the policy play against itself via no-regret learning, thereby approximating the Nash policy. Unlike previous methods, INPO bypasses the need for estimating the expected win rate for individual responses, which typically incurs high computational or annotation costs. Instead, we introduce a new loss objective that is directly minimized over a preference dataset. We provide theoretical analysis for our approach and demonstrate its effectiveness through experiments on various representative benchmarks. With an LLaMA-3-8B-based SFT model, INPO achieves a 41.5% length-controlled win rate on AlpacaEval 2.0 and a 38.3% win rate on Arena-Hard, showing substantial improvement over the state-of-the-art iterative algorithm [Dong et al., 2024] under the BT model assumption. Additionally, our ablation study highlights the benefits of incorporating KL regularization for response length control.

Despite being the cornerstone of deep learning, backpropagation is criticized for its inherent sequentiality, which can limit the scalability of very deep models. Such models faced convergence issues due to vanishing gradient, later resolved using residual connections. Variants of these are now widely used in modern architecture. However, the computational cost of backpropagation remains a major burden, accounting for most of the training time. Taking advantage of residual-like architectural designs, we introduce Highway backpropagation, a parallelizable iterative algorithm that approximates backpropagation, by alternatively i) accumulating the gradient estimates along the residual path, and ii) backpropagating them through every layer in parallel. This algorithm is naturally derived from a decomposition of the gradient as the sum of gradients flowing through all paths and is adaptable to a diverse set of common architectures, ranging from ResNets and Transformers to recurrent neural networks. Through an extensive empirical study on a large selection of tasks and models, we evaluate Highway-BP and show that major speedups can be achieved with minimal performance degradation.

We study the ranking of individuals, teams, or objects, based on pairwise comparisons between them, using the Bradley-Terry model. Estimates of rankings within this model are commonly made using a simple iterative algorithm first introduced by Zermelo almost a century ago. Here we describe an alternative and similarly simple iteration that provably returns identical results but does so much faster -- over a hundred times faster in some cases. We demonstrate this algorithm with applications to a range of example data sets and derive a number of results regarding its convergence.

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.

Iterative methods are ubiquitous in large-scale scientific computing applications, and a number of approaches based on meta-learning have been recently proposed to accelerate them. However, a systematic study of these approaches and how they differ from meta-learning is lacking. In this paper, we propose a framework to analyze such learning-based acceleration approaches, where one can immediately identify a departure from classical meta-learning. We show that this departure may lead to arbitrary deterioration of model performance. Based on our analysis, we introduce a novel training method for learning-based acceleration of iterative methods. Furthermore, we theoretically prove that the proposed method improves upon the existing methods, and demonstrate its significant advantage and versatility through various numerical applications.

We introduce a unified framework for iterative reasoning that leverages non-Euclidean geometry via Bregman divergences, higher-order operator averaging, and adaptive feedback mechanisms. Our analysis establishes that, under mild smoothness and contractivity assumptions, a generalized update scheme not only unifies classical methods such as mirror descent and dynamic programming but also captures modern chain-of-thought reasoning processes in large language models. In particular, we prove that our accelerated iterative update achieves an O(1/t^2) convergence rate in the absence of persistent perturbations, and we further demonstrate that feedback (iterative) architectures are necessary to approximate certain fixed-point functions efficiently. These theoretical insights bridge classical acceleration techniques with contemporary applications in neural computation and optimization.

With the recent progress in Generative Adversarial Networks (GANs), it is imperative for media and visual forensics to develop detectors which can identify and attribute images to the model generating them. Existing works have shown to attribute images to their corresponding GAN sources with high accuracy. However, these works are limited to a closed set scenario, failing to generalize to GANs unseen during train time and are therefore, not scalable with a steady influx of new GANs. We present an iterative algorithm for discovering images generated from previously unseen GANs by exploiting the fact that all GANs leave distinct fingerprints on their generated images. Our algorithm consists of multiple components including network training, out-of-distribution detection, clustering, merge and refine steps. Through extensive experiments, we show that our algorithm discovers unseen GANs with high accuracy and also generalizes to GANs trained on unseen real datasets. We additionally apply our algorithm to attribution and discovery of GANs in an online fashion as well as to the more standard task of real/fake detection. Our experiments demonstrate the effectiveness of our approach to discover new GANs and can be used in an open-world setup.

Learned Iterative Shrinkage-Thresholding Algorithm (LISTA) introduces the concept of unrolling an iterative algorithm and training it like a neural network. It has had great success on sparse recovery. In this paper, we show that adding momentum to intermediate variables in the LISTA network achieves a better convergence rate and, in particular, the network with instance-optimal parameters is superlinearly convergent. Moreover, our new theoretical results lead to a practical approach of automatically and adaptively calculating the parameters of a LISTA network layer based on its previous layers. Perhaps most surprisingly, such an adaptive-parameter procedure reduces the training of LISTA to tuning only three hyperparameters from data: a new record set in the context of the recent advances on trimming down LISTA complexity. We call this new ultra-light weight network HyperLISTA. Compared to state-of-the-art LISTA models, HyperLISTA achieves almost the same performance on seen data distributions and performs better when tested on unseen distributions (specifically, those with different sparsity levels and nonzero magnitudes). Code is available: https://github.com/VITA-Group/HyperLISTA.

The rapid development and dynamic nature of large language models (LLMs) make it difficult for conventional quantitative benchmarks to accurately assess their capabilities. We propose report cards, which are human-interpretable, natural language summaries of model behavior for specific skills or topics. We develop a framework to evaluate report cards based on three criteria: specificity (ability to distinguish between models), faithfulness (accurate representation of model capabilities), and interpretability (clarity and relevance to humans). We also propose an iterative algorithm for generating report cards without human supervision and explore its efficacy by ablating various design choices. Through experimentation with popular LLMs, we demonstrate that report cards provide insights beyond traditional benchmarks and can help address the need for a more interpretable and holistic evaluation of LLMs.

We propose a simple approach for memory-efficient adaptation of pretrained language models. Our approach uses an iterative algorithm to decompose each pretrained matrix into a high-precision low-rank component and a memory-efficient quantized component. During finetuning, the quantized component remains fixed and only the low-rank component is updated. We present an integer linear programming formulation of the quantization component which enables dynamic configuration of quantization parameters (e.g., bit-width, block size) for each matrix given an overall target memory budget. We further explore a data-aware version of the algorithm which uses an approximation of the Fisher information matrix to weight the reconstruction objective during matrix decomposition. Experiments on adapting RoBERTa and LLaMA-2 (7B and 70B) demonstrate that our low-rank plus quantized matrix decomposition approach (LQ-LoRA) outperforms strong QLoRA and GPTQ-LoRA baselines and moreover enables more aggressive quantization. For example, on the OpenAssistant benchmark LQ-LoRA is able to learn a 2.5-bit LLaMA-2 model that is competitive with a model finetuned with 4-bit QLoRA. When finetuned on a language modeling calibration dataset, LQ-LoRA can also be used for model compression; in this setting our 2.75-bit LLaMA-2-70B model (which has 2.85 bits on average when including the low-rank components and requires 27GB of GPU memory) is competitive with the original model in full precision.

When prompting a language model (LM), users frequently expect the model to adhere to a set of behavioral principles across diverse tasks, such as producing insightful content while avoiding harmful or biased language. Instilling such principles into a model can be resource-intensive and technically challenging, generally requiring human preference labels or examples. We introduce SAMI, a method for teaching a pretrained LM to follow behavioral principles that does not require any preference labels or demonstrations. SAMI is an iterative algorithm that finetunes a pretrained LM to increase the conditional mutual information between constitutions and self-generated responses given queries from a datasest. On single-turn dialogue and summarization, a SAMI-trained mistral-7b outperforms the initial pretrained model, with win rates between 66% and 77%. Strikingly, it also surpasses an instruction-finetuned baseline (mistral-7b-instruct) with win rates between 55% and 57% on single-turn dialogue. SAMI requires a "principle writer" model; to avoid dependence on stronger models, we further evaluate aligning a strong pretrained model (mixtral-8x7b) using constitutions written by a weak instruction-finetuned model (mistral-7b-instruct). The SAMI-trained mixtral-8x7b outperforms both the initial model and the instruction-finetuned model, achieving a 65% win rate on summarization. Our results indicate that a pretrained LM can learn to follow constitutions without using preference labels, demonstrations, or human oversight.

Incorporating prior information into inverse problems, e.g. via maximum-a-posteriori estimation, is an important technique for facilitating robust inverse problem solutions. In this paper, we devise two novel approaches for linear inverse problems that permit problem-specific statistical prior selections within the compound Gaussian (CG) class of distributions. The CG class subsumes many commonly used priors in signal and image reconstruction methods including those of sparsity-based approaches. The first method developed is an iterative algorithm, called generalized compound Gaussian least squares (G-CG-LS), that minimizes a regularized least squares objective function where the regularization enforces a CG prior. G-CG-LS is then unrolled, or unfolded, to furnish our second method, which is a novel deep regularized (DR) neural network, called DR-CG-Net, that learns the prior information. A detailed computational theory on convergence properties of G-CG-LS and thorough numerical experiments for DR-CG-Net are provided. Due to the comprehensive nature of the CG prior, these experiments show that DR-CG-Net outperforms competitive prior art methods in tomographic imaging and compressive sensing, especially in challenging low-training scenarios.

Two main families of node feature augmentation schemes have been explored for enhancing GNNs: random features and spectral positional encoding. Surprisingly, however, there is still no clear understanding of the relation between these two augmentation schemes. Here we propose a novel family of positional encoding schemes which draws a link between the above two approaches and improves over both. The new approach, named Random Feature Propagation (RFP), is inspired by the power iteration method and its generalizations. It concatenates several intermediate steps of an iterative algorithm for computing the dominant eigenvectors of a propagation matrix, starting from random node features. Notably, these propagation steps are based on graph-dependent propagation operators that can be either predefined or learned. We explore the theoretical and empirical benefits of RFP. First, we provide theoretical justifications for using random features, for incorporating early propagation steps, and for using multiple random initializations. Then, we empirically demonstrate that RFP significantly outperforms both spectral PE and random features in multiple node classification and graph classification benchmarks.

Reinforcement Learning from Human Feedback (RLHF) has greatly improved the performance of modern Large Language Models (LLMs). The RLHF process is resource-intensive and technically challenging, generally requiring a large collection of human preference labels over model-generated outputs. Reinforcement Learning from AI Feedback (RLAIF) addresses this data collection challenge by leveraging synthetic preferences generated by an LLM. However, recent work has shown that synthetic preferences labels may not align well with human preference judgments. To address this, we propose a hybrid approach that unifies RLHF and RLAIF methodologies. We introduce GenRM, an iterative algorithm that trains an LLM on self-generated reasoning traces, leading to synthetic preference labels matching human preference judgments. Empirically, we show that zero-shot LLM-based judgments under-perform compared to Bradley-Terry reward models on in-distribution tasks (between 9-36%). In contrast, GenRM achieves in-distribution accuracy comparable to Bradley-Terry models, while significantly outperforming them on out-of-distribution tasks (between 10-45%). Moreover, GenRM surpasses the performance of using LLMs as judges on both in-distribution (by 9-31%) and out-of-distribution tasks (by 2- 6%). Our results show that combining the strengths of RLHF and RLAIF offers a promising approach for improving the quality of synthetic preference labels.

Large language models (large LMs) are susceptible to producing text with hallucinated content. Self-contradiction, where the LM generates two contradictory sentences within the same context, is an important form of hallucination. In this work, we present a comprehensive analysis on self-contradiction for state-of-the-art, instruction-tuned LMs, including evaluation, detection, and mitigation. To effectively trigger self-contradictions, we design a framework that constrains LMs to generate appropriate sentence pairs. Our evaluation on these sentence pairs reveals that self-contradictions occur frequently across different LMs for both famous and lesser-known topics. Next, we prompt the LMs to detect self-contradictions. Our results indicate that ChatGPT and GPT-4 are able to accurately identify self-contradictions, while Vicuna-13B struggles to do so. For example, with our best prompting method, ChatGPT achieves 91.0% precision and 80.5% recall on the sentence pairs generated by itself. To automatically mitigate self-contradictions, we develop an iterative algorithm that prompts the LMs to remove the detected self-contradictions from the generated text. Our algorithm successfully revises the text such that self-contradictions are significantly reduced, while maintaining its fluency and informativeness. Importantly, our entire pipeline of triggering, detecting, and mitigating self-contradictions is applicable to black-box LMs and does not require any external grounded knowledge.

Large language models (LLMs) have been applied in various applications due to their astonishing capabilities. With advancements in technologies such as chain-of-thought (CoT) prompting and in-context learning (ICL), the prompts fed to LLMs are becoming increasingly lengthy, even exceeding tens of thousands of tokens. To accelerate model inference and reduce cost, this paper presents LLMLingua, a coarse-to-fine prompt compression method that involves a budget controller to maintain semantic integrity under high compression ratios, a token-level iterative compression algorithm to better model the interdependence between compressed contents, and an instruction tuning based method for distribution alignment between language models. We conduct experiments and analysis over four datasets from different scenarios, i.e., GSM8K, BBH, ShareGPT, and Arxiv-March23; showing that the proposed approach yields state-of-the-art performance and allows for up to 20x compression with little performance loss. Our code is available at https://aka.ms/LLMLingua.

Physics-informed deep learning often faces optimization challenges due to the complexity of solving partial differential equations (PDEs), which involve exploring large solution spaces, require numerous iterations, and can lead to unstable training. These challenges arise particularly from the ill-conditioning of the optimization problem caused by the differential terms in the loss function. To address these issues, we propose learning a solver, i.e., solving PDEs using a physics-informed iterative algorithm trained on data. Our method learns to condition a gradient descent algorithm that automatically adapts to each PDE instance, significantly accelerating and stabilizing the optimization process and enabling faster convergence of physics-aware models. Furthermore, while traditional physics-informed methods solve for a single PDE instance, our approach extends to parametric PDEs. Specifically, we integrate the physical loss gradient with PDE parameters, allowing our method to solve over a distribution of PDE parameters, including coefficients, initial conditions, and boundary conditions. We demonstrate the effectiveness of our approach through empirical experiments on multiple datasets, comparing both training and test-time optimization performance. The code is available at https://github.com/2ailesB/neural-parametric-solver.

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.

Deep neural networks, despite their success in numerous applications, often function without established theoretical foundations. In this paper, we bridge this gap by drawing parallels between deep learning and classical numerical analysis. By framing neural networks as operators with fixed points representing desired solutions, we develop a theoretical framework grounded in iterative methods for operator equations. Under defined conditions, we present convergence proofs based on fixed point theory. We demonstrate that popular architectures, such as diffusion models and AlphaFold, inherently employ iterative operator learning. Empirical assessments highlight that performing iterations through network operators improves performance. We also introduce an iterative graph neural network, PIGN, that further demonstrates benefits of iterations. Our work aims to enhance the understanding of deep learning by merging insights from numerical analysis, potentially guiding the design of future networks with clearer theoretical underpinnings and improved performance.

We explore the use of expert iteration in the context of language modeling applied to formal mathematics. We show that at same compute budget, expert iteration, by which we mean proof search interleaved with learning, dramatically outperforms proof search only. We also observe that when applied to a collection of formal statements of sufficiently varied difficulty, expert iteration is capable of finding and solving a curriculum of increasingly difficult problems, without the need for associated ground-truth proofs. Finally, by applying this expert iteration to a manually curated set of problem statements, we achieve state-of-the-art on the miniF2F benchmark, automatically solving multiple challenging problems drawn from high school olympiads.

Many real world learning tasks involve complex or hard-to-specify objectives, and using an easier-to-specify proxy can lead to poor performance or misaligned behavior. One solution is to have humans provide a training signal by demonstrating or judging performance, but this approach fails if the task is too complicated for a human to directly evaluate. We propose Iterated Amplification, an alternative training strategy which progressively builds up a training signal for difficult problems by combining solutions to easier subproblems. Iterated Amplification is closely related to Expert Iteration (Anthony et al., 2017; Silver et al., 2017), except that it uses no external reward function. We present results in algorithmic environments, showing that Iterated Amplification can efficiently learn complex behaviors.

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.

Feedforward computation, such as evaluating a neural network or sampling from an autoregressive model, is ubiquitous in machine learning. The sequential nature of feedforward computation, however, requires a strict order of execution and cannot be easily accelerated with parallel computing. To enable parallelization, we frame the task of feedforward computation as solving a system of nonlinear equations. We then propose to find the solution using a Jacobi or Gauss-Seidel fixed-point iteration method, as well as hybrid methods of both. Crucially, Jacobi updates operate independently on each equation and can be executed in parallel. Our method is guaranteed to give exactly the same values as the original feedforward computation with a reduced (or equal) number of parallelizable iterations, and hence reduced time given sufficient parallel computing power. Experimentally, we demonstrate the effectiveness of our approach in accelerating (i) backpropagation of RNNs, (ii) evaluation of DenseNets, and (iii) autoregressive sampling of MADE and PixelCNN++, with speedup factors between 2.1 and 26 under various settings.

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.

ML-augmented algorithms utilize predictions to achieve performance beyond their worst-case bounds. Producing these predictions might be a costly operation -- this motivated Im et al. '22 to introduce the study of algorithms which use predictions parsimoniously. We design parsimonious algorithms for caching and MTS with action predictions, proposed by Antoniadis et al. '20, focusing on the parameters of consistency (performance with perfect predictions) and smoothness (dependence of their performance on the prediction error). Our algorithm for caching is 1-consistent, robust, and its smoothness deteriorates with the decreasing number of available predictions. We propose an algorithm for general MTS whose consistency and smoothness both scale linearly with the decreasing number of predictions. Without the restriction on the number of available predictions, both algorithms match the earlier guarantees achieved by Antoniadis et al. '20.

We study convergence lower bounds of without-replacement stochastic gradient descent (SGD) for solving smooth (strongly-)convex finite-sum minimization problems. Unlike most existing results focusing on final iterate lower bounds in terms of the number of components n and the number of epochs K, we seek bounds for arbitrary weighted average iterates that are tight in all factors including the condition number kappa. For SGD with Random Reshuffling, we present lower bounds that have tighter kappa dependencies than existing bounds. Our results are the first to perfectly close the gap between lower and upper bounds for weighted average iterates in both strongly-convex and convex cases. We also prove weighted average iterate lower bounds for arbitrary permutation-based SGD, which apply to all variants that carefully choose the best permutation. Our bounds improve the existing bounds in factors of n and kappa and thereby match the upper bounds shown for a recently proposed algorithm called GraB.

Learning rate schedules used in practice bear little resemblance to those recommended by theory. We close much of this theory/practice gap, and as a consequence are able to derive new problem-adaptive learning rate schedules. Our key technical contribution is a refined analysis of learning rate schedules for a wide class of optimization algorithms (including SGD). In contrast to most prior works that study the convergence of the average iterate, we study the last iterate, which is what most people use in practice. When considering only worst-case analysis, our theory predicts that the best choice is the linear decay schedule: a popular choice in practice that sets the stepsize proportionally to 1 - t/T, where t is the current iteration and T is the total number of steps. To go beyond this worst-case analysis, we use the observed gradient norms to derive schedules refined for any particular task. These refined schedules exhibit learning rate warm-up and rapid learning rate annealing near the end of training. Ours is the first systematic approach to automatically yield both of these properties. We perform the most comprehensive evaluation of learning rate schedules to date, evaluating across 10 diverse deep learning problems, a series of LLMs, and a suite of logistic regression problems. We validate that overall, the linear-decay schedule matches or outperforms all commonly used default schedules including cosine annealing, and that our schedule refinement method gives further improvements.

We propose the convergent graph solver (CGS), a deep learning method that learns iterative mappings to predict the properties of a graph system at its stationary state (fixed point) with guaranteed convergence. CGS systematically computes the fixed points of a target graph system and decodes them to estimate the stationary properties of the system without the prior knowledge of existing solvers or intermediate solutions. The forward propagation of CGS proceeds in three steps: (1) constructing the input dependent linear contracting iterative maps, (2) computing the fixed-points of the linear maps, and (3) decoding the fixed-points to estimate the properties. The contractivity of the constructed linear maps guarantees the existence and uniqueness of the fixed points following the Banach fixed point theorem. To train CGS efficiently, we also derive a tractable analytical expression for its gradient by leveraging the implicit function theorem. We evaluate the performance of CGS by applying it to various network-analytic and graph benchmark problems. The results indicate that CGS has competitive capabilities for predicting the stationary properties of graph systems, irrespective of whether the target systems are linear or non-linear. CGS also shows high performance for graph classification problems where the existence or the meaning of a fixed point is hard to be clearly defined, which highlights the potential of CGS as a general graph neural network architecture.

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.

We introduce iterative retrieval, a novel framework that empowers retrievers to make iterative decisions through policy optimization. Finding an optimal portfolio of retrieved items is a combinatorial optimization problem, generally considered NP-hard. This approach provides a learned approximation to such a solution, meeting specific task requirements under a given family of large language models (LLMs). We propose a training procedure based on reinforcement learning, incorporating feedback from LLMs. We instantiate an iterative retriever for composing in-context learning (ICL) exemplars and apply it to various semantic parsing tasks that demand synthesized programs as outputs. By adding only 4M additional parameters for state encoding, we convert an off-the-shelf dense retriever into a stateful iterative retriever, outperforming previous methods in selecting ICL exemplars on semantic parsing datasets such as CalFlow, TreeDST, and MTOP. Additionally, the trained iterative retriever generalizes across different inference LLMs beyond the one used during training.

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.

We study first-order methods with preconditioning for solving structured nonlinear convex optimization problems. We propose a new family of preconditioners generated by symmetric polynomials. They provide first-order optimization methods with a provable improvement of the condition number, cutting the gaps between highest eigenvalues, without explicit knowledge of the actual spectrum. We give a stochastic interpretation of this preconditioning in terms of coordinate volume sampling and compare it with other classical approaches, including the Chebyshev polynomials. We show how to incorporate a polynomial preconditioning into the Gradient and Fast Gradient Methods and establish the corresponding global complexity bounds. Finally, we propose a simple adaptive search procedure that automatically chooses the best possible polynomial preconditioning for the Gradient Method, minimizing the objective along a low-dimensional Krylov subspace. Numerical experiments confirm the efficiency of our preconditioning strategies for solving various machine learning problems.

Is the lottery ticket phenomenon an idiosyncrasy of gradient-based training or does it generalize to evolutionary optimization? In this paper we establish the existence of highly sparse trainable initializations for evolution strategies (ES) and characterize qualitative differences compared to gradient descent (GD)-based sparse training. We introduce a novel signal-to-noise iterative pruning procedure, which incorporates loss curvature information into the network pruning step. This can enable the discovery of even sparser trainable network initializations when using black-box evolution as compared to GD-based optimization. Furthermore, we find that these initializations encode an inductive bias, which transfers across different ES, related tasks and even to GD-based training. Finally, we compare the local optima resulting from the different optimization paradigms and sparsity levels. In contrast to GD, ES explore diverse and flat local optima and do not preserve linear mode connectivity across sparsity levels and independent runs. The results highlight qualitative differences between evolution and gradient-based learning dynamics, which can be uncovered by the study of iterative pruning procedures.

We consider a family of algorithms that successively sample and minimize simple stochastic models of the objective function. We show that under reasonable conditions on approximation quality and regularity of the models, any such algorithm drives a natural stationarity measure to zero at the rate O(k^{-1/4}). As a consequence, we obtain the first complexity guarantees for the stochastic proximal point, proximal subgradient, and regularized Gauss-Newton methods for minimizing compositions of convex functions with smooth maps. The guiding principle, underlying the complexity guarantees, is that all algorithms under consideration can be interpreted as approximate descent methods on an implicit smoothing of the problem, given by the Moreau envelope. Specializing to classical circumstances, we obtain the long-sought convergence rate of the stochastic projected gradient method, without batching, for minimizing a smooth function on a closed convex set.

We study the algorithm configuration (AC) problem, in which one seeks to find an optimal parameter configuration of a given target algorithm in an automated way. Recently, there has been significant progress in designing AC approaches that satisfy strong theoretical guarantees. However, a significant gap still remains between the practical performance of these approaches and state-of-the-art heuristic methods. To this end, we introduce AC-Band, a general approach for the AC problem based on multi-armed bandits that provides theoretical guarantees while exhibiting strong practical performance. We show that AC-Band requires significantly less computation time than other AC approaches providing theoretical guarantees while still yielding high-quality configurations.

A major technique in learning-augmented online algorithms is combining multiple algorithms or predictors. Since the performance of each predictor may vary over time, it is desirable to use not the single best predictor as a benchmark, but rather a dynamic combination which follows different predictors at different times. We design algorithms that combine predictions and are competitive against such dynamic combinations for a wide class of online problems, namely, metrical task systems. Against the best (in hindsight) unconstrained combination of ell predictors, we obtain a competitive ratio of O(ell^2), and show that this is best possible. However, for a benchmark with slightly constrained number of switches between different predictors, we can get a (1+epsilon)-competitive algorithm. Moreover, our algorithms can be adapted to access predictors in a bandit-like fashion, querying only one predictor at a time. An unexpected implication of one of our lower bounds is a new structural insight about covering formulations for the k-server problem.

We present AI-SARAH, a practical variant of SARAH. As a variant of SARAH, this algorithm employs the stochastic recursive gradient yet adjusts step-size based on local geometry. AI-SARAH implicitly computes step-size and efficiently estimates local Lipschitz smoothness of stochastic functions. It is fully adaptive, tune-free, straightforward to implement, and computationally efficient. We provide technical insight and intuitive illustrations on its design and convergence. We conduct extensive empirical analysis and demonstrate its strong performance compared with its classical counterparts and other state-of-the-art first-order methods in solving convex machine learning problems.

Byte-Pair Encoding (BPE) is a popular algorithm used for tokenizing data in NLP, despite being devised initially as a compression method. BPE appears to be a greedy algorithm at face value, but the underlying optimization problem that BPE seeks to solve has not yet been laid down. We formalize BPE as a combinatorial optimization problem. Via submodular functions, we prove that the iterative greedy version is a 1{{sigma(mu^star)}}(1-e^{-{sigma(mu^star)}})-approximation of an optimal merge sequence, where {sigma(mu^star)} is the total backward curvature with respect to the optimal merge sequence mu^star. Empirically the lower bound of the approximation is approx 0.37. We provide a faster implementation of BPE which improves the runtime complexity from Oleft(N Mright) to Oleft(N log Mright), where N is the sequence length and M is the merge count. Finally, we optimize the brute-force algorithm for optimal BPE using memoization.

Iterative preference optimization methods have recently been shown to perform well for general instruction tuning tasks, but typically make little improvement on reasoning tasks (Yuan et al., 2024, Chen et al., 2024). In this work we develop an iterative approach that optimizes the preference between competing generated Chain-of-Thought (CoT) candidates by optimizing for winning vs. losing reasoning steps that lead to the correct answer. We train using a modified DPO loss (Rafailov et al., 2023) with an additional negative log-likelihood term, which we find to be crucial. We show reasoning improves across repeated iterations of this scheme. While only relying on examples in the training set, our approach results in increasing accuracy for Llama-2-70B-Chat from 55.6% to 81.6% on GSM8K (and 88.7% with majority voting out of 32 samples), from 12.5% to 20.8% on MATH, and from 77.8% to 86.7% on ARC-Challenge, which outperforms other Llama-2-based models not relying on additionally sourced datasets.

Many graph algorithms can be viewed as sets of rules that are iteratively applied, with the number of iterations dependent on the size and complexity of the input graph. Existing machine learning architectures often struggle to represent these algorithmic decisions as discrete state transitions. Therefore, we propose a novel framework: GraphFSA (Graph Finite State Automaton). GraphFSA is designed to learn a finite state automaton that runs on each node of a given graph. We test GraphFSA on cellular automata problems, showcasing its abilities in a straightforward algorithmic setting. For a comprehensive empirical evaluation of our framework, we create a diverse range of synthetic problems. As our main application, we then focus on learning more elaborate graph algorithms. Our findings suggest that GraphFSA exhibits strong generalization and extrapolation abilities, presenting an alternative approach to represent these algorithms.

Any optimization algorithm programming interface can be seen as a black-box function with additional free parameters. In this spirit, simulated annealing (SA) can be implemented in pseudo-code within the dimensions of a single slide with free parameters relating to the annealing schedule. Such an implementation, however, necessarily neglects much of the structure necessary to take advantage of advances in computing resources and algorithmic breakthroughs. Simulated annealing is often introduced in myriad disciplines, from discrete examples like the Traveling Salesman Problem (TSP) to molecular cluster potential energy exploration or even explorations of a protein's configurational space. Theoretical guarantees also demand a stricter structure in terms of statistical quantities, which cannot simply be left to the user. We will introduce several standard paradigms and demonstrate how these can be "lifted" into a unified framework using object-oriented programming in Python. We demonstrate how clean, interoperable, reproducible programming libraries can be used to access and rapidly iterate on variants of Simulated Annealing in a manner which can be extended to serve as a best practices blueprint or design pattern for a data-driven optimization library.

In this paper, we consider non-convex multi-block bilevel optimization (MBBO) problems, which involve mgg 1 lower level problems and have important applications in machine learning. Designing a stochastic gradient and controlling its variance is more intricate due to the hierarchical sampling of blocks and data and the unique challenge of estimating hyper-gradient. We aim to achieve three nice properties for our algorithm: (a) matching the state-of-the-art complexity of standard BO problems with a single block; (b) achieving parallel speedup by sampling I blocks and sampling B samples for each sampled block per-iteration; (c) avoiding the computation of the inverse of a high-dimensional Hessian matrix estimator. However, it is non-trivial to achieve all of these by observing that existing works only achieve one or two of these properties. To address the involved challenges for achieving (a, b, c), we propose two stochastic algorithms by using advanced blockwise variance-reduction techniques for tracking the Hessian matrices (for low-dimensional problems) or the Hessian-vector products (for high-dimensional problems), and prove an iteration complexity of O(mepsilon^{-3I(I<m)}{II} + mepsilon^{-3}{IB}) for finding an epsilon-stationary point under appropriate conditions. We also conduct experiments to verify the effectiveness of the proposed algorithms comparing with existing MBBO algorithms.

Given a set of dissimilarity measurements amongst data points, determining what metric representation is most "consistent" with the input measurements or the metric that best captures the relevant geometric features of the data is a key step in many machine learning algorithms. Existing methods are restricted to specific kinds of metrics or small problem sizes because of the large number of metric constraints in such problems. In this paper, we provide an active set algorithm, Project and Forget, that uses Bregman projections, to solve metric constrained problems with many (possibly exponentially) inequality constraints. We provide a theoretical analysis of Project and Forget and prove that our algorithm converges to the global optimal solution and that the L_2 distance of the current iterate to the optimal solution decays asymptotically at an exponential rate. We demonstrate that using our method we can solve large problem instances of three types of metric constrained problems: general weight correlation clustering, metric nearness, and metric learning; in each case, out-performing the state of the art methods with respect to CPU times and problem sizes.

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.

Block coordinate descent (BCD) methods are widely used for large-scale numerical optimization because of their cheap iteration costs, low memory requirements, amenability to parallelization, and ability to exploit problem structure. Three main algorithmic choices influence the performance of BCD methods: the block partitioning strategy, the block selection rule, and the block update rule. In this paper we explore all three of these building blocks and propose variations for each that can significantly improve the progress made by each BCD iteration. We (i) propose new greedy block-selection strategies that guarantee more progress per iteration than the Gauss-Southwell rule; (ii) explore practical issues like how to implement the new rules when using "variable" blocks; (iii) explore the use of message-passing to compute matrix or Newton updates efficiently on huge blocks for problems with sparse dependencies between variables; and (iv) consider optimal active manifold identification, which leads to bounds on the "active-set complexity" of BCD methods and leads to superlinear convergence for certain problems with sparse solutions (and in some cases finite termination at an optimal solution). We support all of our findings with numerical results for the classic machine learning problems of least squares, logistic regression, multi-class logistic regression, label propagation, and L1-regularization.

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.

Recent research suggests that tree search algorithms (e.g. Monte Carlo Tree Search) can dramatically boost LLM performance on complex mathematical reasoning tasks. However, they often require more than 10 times the computational resources of greedy decoding due to wasteful search strategies, making them difficult to be deployed in practical applications. This study introduces a novel guided tree search algorithm with dynamic node selection and node-level exploration budget (maximum number of children) calculation to tackle this issue. By considering the search progress towards the final answer (history) and the guidance from a value network (future) trained without any step-wise annotations, our algorithm iteratively selects the most promising tree node before expanding it within the boundaries of the allocated computational budget. Experiments conducted on the GSM8K and TabMWP datasets demonstrate that our approach not only offers competitive performance but also enjoys significantly lower computational costs compared to baseline methods.

Existing learning rate schedules that do not require specification of the optimization stopping step T are greatly out-performed by learning rate schedules that depend on T. We propose an approach that avoids the need for this stopping time by eschewing the use of schedules entirely, while exhibiting state-of-the-art performance compared to schedules across a wide family of problems ranging from convex problems to large-scale deep learning problems. Our Schedule-Free approach introduces no additional hyper-parameters over standard optimizers with momentum. Our method is a direct consequence of a new theory we develop that unifies scheduling and iterate averaging. An open source implementation of our method is available (https://github.com/facebookresearch/schedule_free).

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.

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.

Given a matrix Min R^{mtimes n}, the low rank matrix completion problem asks us to find a rank-k approximation of M as UV^top for Uin R^{mtimes k} and Vin R^{ntimes k} by only observing a few entries specified by a set of entries Omegasubseteq [m]times [n]. In particular, we examine an approach that is widely used in practice -- the alternating minimization framework. Jain, Netrapalli and Sanghavi~jns13 showed that if M has incoherent rows and columns, then alternating minimization provably recovers the matrix M by observing a nearly linear in n number of entries. While the sample complexity has been subsequently improved~glz17, alternating minimization steps are required to be computed exactly. This hinders the development of more efficient algorithms and fails to depict the practical implementation of alternating minimization, where the updates are usually performed approximately in favor of efficiency. In this paper, we take a major step towards a more efficient and error-robust alternating minimization framework. To this end, we develop an analytical framework for alternating minimization that can tolerate moderate amount of errors caused by approximate updates. Moreover, our algorithm runs in time widetilde O(|Omega| k), which is nearly linear in the time to verify the solution while preserving the sample complexity. This improves upon all prior known alternating minimization approaches which require widetilde O(|Omega| k^2) time.

First-order optimization (FOO) algorithms are pivotal in numerous computational domains such as machine learning and signal denoising. However, their application to complex tasks like neural network training often entails significant inefficiencies due to the need for many sequential iterations for convergence. In response, we introduce first-order optimization expedited with approximately parallelized iterations (OptEx), the first framework that enhances the efficiency of FOO by leveraging parallel computing to mitigate its iterative bottleneck. OptEx employs kernelized gradient estimation to make use of gradient history for future gradient prediction, enabling parallelization of iterations -- a strategy once considered impractical because of the inherent iterative dependency in FOO. We provide theoretical guarantees for the reliability of our kernelized gradient estimation and the iteration complexity of SGD-based OptEx, confirming that estimation errors diminish to zero as historical gradients accumulate and that SGD-based OptEx enjoys an effective acceleration rate of Omega(N) over standard SGD given parallelism of N. We also use extensive empirical studies, including synthetic functions, reinforcement learning tasks, and neural network training across various datasets, to underscore the substantial efficiency improvements achieved by OptEx.

We propose a general two-stage algorithm that enjoys a provable scaling law for the test-time compute of large language models (LLMs). Given an input problem, the proposed algorithm first generates N candidate solutions, and then chooses the best one via a multiple-round knockout tournament where each pair of candidates are compared for K times and only the winners move on to the next round. In a minimalistic implementation, both stages can be executed with a black-box LLM alone and nothing else (e.g., no external verifier or reward model), and a total of N times (K + 1) highly parallelizable LLM calls are needed for solving an input problem. Assuming that a generated candidate solution is correct with probability p_{gen} > 0 and a comparison between a pair of correct and incorrect solutions identifies the right winner with probability p_{comp} > 0.5 (i.e., better than a random guess), we prove theoretically that the failure probability of the proposed algorithm decays to zero exponentially with respect to N and K: $P(final output is incorrect) le (1 - p_{gen})^N + lceil log_2 N rceil e^{-2 K (p_{comp} - 0.5)^2}.$ Our empirical results with the challenging MMLU-Pro benchmark validate the technical assumptions, as well as the efficacy of the proposed algorithm and the gains from scaling up its test-time compute.

Efficient numerical solvers for partial differential equations empower science and engineering. One of the commonly employed numerical solvers is the preconditioned conjugate gradient (PCG) algorithm which can solve large systems to a given precision level. One challenge in PCG solvers is the selection of preconditioners, as different problem-dependent systems can benefit from different preconditioners. We present a new method to introduce inductive bias in preconditioning conjugate gradient algorithm. Given a system matrix and a set of solution vectors arise from an underlying distribution, we train a graph neural network to obtain an approximate decomposition to the system matrix to be used as a preconditioner in the context of PCG solvers. We conduct extensive experiments to demonstrate the efficacy and generalizability of our proposed approach in solving various 2D and 3D linear second-order PDEs.

We introduce Reprompting, an iterative sampling algorithm that searches for the Chain-of-Thought (CoT) recipes for a given task without human intervention. Through Gibbs sampling, we infer CoT recipes that work consistently well for a set of training samples. Our method iteratively samples new recipes using previously sampled solutions as parent prompts to solve other training problems. On five Big-Bench Hard tasks that require multi-step reasoning, Reprompting achieves consistently better performance than the zero-shot, few-shot, and human-written CoT baselines. Reprompting can also facilitate transfer of knowledge from a stronger model to a weaker model leading to substantially improved performance of the weaker model. Overall, Reprompting brings up to +17 point improvements over the previous state-of-the-art method that uses human-written CoT prompts.

Iterative retrieval refers to the process in which the model continuously queries the retriever during generation to enhance the relevance of the retrieved knowledge, thereby improving the performance of Retrieval-Augmented Generation (RAG). Existing work typically employs few-shot prompting or manually constructed rules to implement iterative retrieval. This introduces additional inference overhead and overlooks the remarkable reasoning capabilities of Large Language Models (LLMs). In this paper, we introduce Auto-RAG, an autonomous iterative retrieval model centered on the LLM's powerful decision-making capabilities. Auto-RAG engages in multi-turn dialogues with the retriever, systematically planning retrievals and refining queries to acquire valuable knowledge. This process continues until sufficient external information is gathered, at which point the results are presented to the user. To this end, we develop a method for autonomously synthesizing reasoning-based decision-making instructions in iterative retrieval and fine-tuned the latest open-source LLMs. The experimental results indicate that Auto-RAG is capable of autonomous iterative interaction with the retriever, effectively leveraging the remarkable reasoning and decision-making abilities of LLMs, which lead to outstanding performance across six benchmarks. Further analysis reveals that Auto-RAG can autonomously adjust the number of iterations based on the difficulty of the questions and the utility of the retrieved knowledge, without requiring any human intervention. Moreover, Auto-RAG expresses the iterative retrieval process in natural language, enhancing interpretability while providing users with a more intuitive experienceCode is available at \url{https://github.com/ictnlp/Auto-RAG.

In this paper, we present improved learning-augmented algorithms for the multi-option ski rental problem. Learning-augmented algorithms take ML predictions as an added part of the input and incorporates these predictions in solving the given problem. Due to their unique strength that combines the power of ML predictions with rigorous performance guarantees, they have been extensively studied in the context of online optimization problems. Even though ski rental problems are one of the canonical problems in the field of online optimization, only deterministic algorithms were previously known for multi-option ski rental, with or without learning augmentation. We present the first randomized learning-augmented algorithm for this problem, surpassing previous performance guarantees given by deterministic algorithms. Our learning-augmented algorithm is based on a new, provably best-possible randomized competitive algorithm for the problem. Our results are further complemented by lower bounds for deterministic and randomized algorithms, and computational experiments evaluating our algorithms' performance improvements.

Recently, large language models (LLMs) have demonstrated excellent performance in understanding human instructions and generating code, which has inspired researchers to explore the feasibility of generating RTL code with LLMs. However, the existing approaches to fine-tune LLMs on RTL codes typically are conducted on fixed datasets, which do not fully stimulate the capability of LLMs and require large amounts of reference data. To mitigate these issues , we introduce a simple yet effective iterative training paradigm named ITERTL. During each iteration, samples are drawn from the model trained in the previous cycle. Then these new samples are employed for training in this loop. Through this iterative approach, the distribution mismatch between the model and the training samples is reduced. Additionally, the model is thus enabled to explore a broader generative space and receive more comprehensive feedback. Theoretical analyses are conducted to investigate the mechanism of the effectiveness. Experimental results show the model trained through our proposed approach can compete with and even outperform the state-of-the-art (SOTA) open-source model with nearly 37\% reference samples, achieving remarkable 42.9\% and 62.2\% pass@1 rate on two VerilogEval evaluation datasets respectively. While using the same amount of reference samples, our method can achieved a relative improvement of 16.9\% and 12.5\% in pass@1 compared to the non-iterative method. This study facilitates the application of LLMs for generating RTL code in practical scenarios with limited data.

The problem of designing NLP solvers for math word problems (MWP) has seen sustained research activity and steady gains in the test accuracy. Since existing solvers achieve high performance on the benchmark datasets for elementary level MWPs containing one-unknown arithmetic word problems, such problems are often considered "solved" with the bulk of research attention moving to more complex MWPs. In this paper, we restrict our attention to English MWPs taught in grades four and lower. We provide strong evidence that the existing MWP solvers rely on shallow heuristics to achieve high performance on the benchmark datasets. To this end, we show that MWP solvers that do not have access to the question asked in the MWP can still solve a large fraction of MWPs. Similarly, models that treat MWPs as bag-of-words can also achieve surprisingly high accuracy. Further, we introduce a challenge dataset, SVAMP, created by applying carefully chosen variations over examples sampled from existing datasets. The best accuracy achieved by state-of-the-art models is substantially lower on SVAMP, thus showing that much remains to be done even for the simplest of the MWPs.

The study of hardest and easiest fitness landscapes is an active area of research. Recently, Kaufmann, Larcher, Lengler and Zou conjectured that for the self-adjusting (1,lambda)-EA, Adversarial Dynamic BinVal (ADBV) is the hardest dynamic monotone function to optimize. We introduce the function Switching Dynamic BinVal (SDBV) which coincides with ADBV whenever the number of remaining zeros in the search point is strictly less than n/2, where n denotes the dimension of the search space. We show, using a combinatorial argument, that for the (1+1)-EA with any mutation rate p in [0,1], SDBV is drift-minimizing among the class of dynamic monotone functions. Our construction provides the first explicit example of an instance of the partially-ordered evolutionary algorithm (PO-EA) model with parameterized pessimism introduced by Colin, Doerr and F\'erey, building on work of Jansen. We further show that the (1+1)-EA optimizes SDBV in Theta(n^{3/2}) generations. Our simulations demonstrate matching runtimes for both static and self-adjusting (1,lambda) and (1+lambda)-EA. We further show, using an example of fixed dimension, that drift-minimization does not equal maximal runtime.

We propose a novel approach to scaling LLM inference for code generation. We frame code generation as a black box optimization problem within the code space, and employ optimization-inspired techniques to enhance exploration. Specifically, we introduce Scattered Forest Search to enhance solution diversity while searching for solutions. Our theoretical analysis illustrates how these methods avoid local optima during optimization. Extensive experiments on HumanEval, MBPP, APPS, CodeContests, and Leetcode reveal significant performance improvements. For instance, our method achieves a pass@1 rate of 67.1% on HumanEval+ and 87.2% on HumanEval with GPT-3.5, marking improvements of 8.6% and 4.3% over the state-of-the-art, while also halving the iterations needed to find the correct solution. Furthermore, our method scales more efficiently than existing search techniques, including tree search, line search, and repeated sampling.

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.

We study the design of sample-efficient algorithms for reinforcement learning in the presence of rich, high-dimensional observations, formalized via the Block MDP problem. Existing algorithms suffer from either 1) computational intractability, 2) strong statistical assumptions that are not necessarily satisfied in practice, or 3) suboptimal sample complexity. We address these issues by providing the first computationally efficient algorithm that attains rate-optimal sample complexity with respect to the desired accuracy level, with minimal statistical assumptions. Our algorithm, MusIK, combines systematic exploration with representation learning based on multi-step inverse kinematics, a learning objective in which the aim is to predict the learner's own action from the current observation and observations in the (potentially distant) future. MusIK is simple and flexible, and can efficiently take advantage of general-purpose function approximation. Our analysis leverages several new techniques tailored to non-optimistic exploration algorithms, which we anticipate will find broader use.

Recently, the retrieval models based on dense representations have been gradually applied in the first stage of the document retrieval tasks, showing better performance than traditional sparse vector space models. To obtain high efficiency, the basic structure of these models is Bi-encoder in most cases. However, this simple structure may cause serious information loss during the encoding of documents since the queries are agnostic. To address this problem, we design a method to mimic the queries on each of the documents by an iterative clustering process and represent the documents by multiple pseudo queries (i.e., the cluster centroids). To boost the retrieval process using approximate nearest neighbor search library, we also optimize the matching function with a two-step score calculation procedure. Experimental results on several popular ranking and QA datasets show that our model can achieve state-of-the-art results.

We present new algorithms for optimizing non-smooth, non-convex stochastic objectives based on a novel analysis technique. This improves the current best-known complexity for finding a (delta,epsilon)-stationary point from O(epsilon^{-4}delta^{-1}) stochastic gradient queries to O(epsilon^{-3}delta^{-1}), which we also show to be optimal. Our primary technique is a reduction from non-smooth non-convex optimization to online learning, after which our results follow from standard regret bounds in online learning. For deterministic and second-order smooth objectives, applying more advanced optimistic online learning techniques enables a new complexity of O(epsilon^{-1.5}delta^{-0.5}). Our techniques also recover all optimal or best-known results for finding epsilon stationary points of smooth or second-order smooth objectives in both stochastic and deterministic settings.

Among the most important properties of algorithms investigated in computer science are soundness, completeness, and complexity. These properties, however, are rarely analyzed for the vast collection of recently proposed methods for planning with large language models. In this work, we alleviate this gap. We analyse these properties of using LLMs for planning and highlight that recent trends abandon both soundness and completeness for the sake of inefficiency. We propose a significantly more efficient approach that can, at the same time, maintain both soundness and completeness. We exemplify on four representative search problems, comparing to the LLM-based solutions from the literature that attempt to solve these problems. We show that by using LLMs to produce the code for the search components we can solve the entire datasets with 100\% accuracy with only a few calls to the LLM. We argue for a responsible use of compute resources; urging research community to investigate sound and complete LLM-based approaches that uphold efficiency.

We introduce HunyuanProver, an language model finetuned from the Hunyuan 7B for interactive automatic theorem proving with LEAN4. To alleviate the data sparsity issue, we design a scalable framework to iterative synthesize data with low cost. Besides, guided tree search algorithms are designed to enable effective ``system 2 thinking`` of the prover. HunyuanProver achieves state-of-the-art (SOTA) performances on major benchmarks. Specifically, it achieves a pass of 68.4% on the miniF2F-test compared to 65.9%, the current SOTA results. It proves 4 IMO statements (imo_1960_p2, imo_1962_p2}, imo_1964_p2 and imo_1983_p6) in miniF2F-test. To benefit the community, we will open-source a dataset of 30k synthesized instances, where each instance contains the original question in natural language, the converted statement by autoformalization, and the proof by HunyuanProver.

This paper presents a detailed analysis of the scalability and parallelization of local search algorithms for the Satisfiability problem. We propose a framework to estimate the parallel performance of a given algorithm by analyzing the runtime behavior of its sequential version. Indeed, by approximating the runtime distribution of the sequential process with statistical methods, the runtime behavior of the parallel process can be predicted by a model based on order statistics. We apply this approach to study the parallel performance of two SAT local search solvers, namely Sparrow and CCASAT, and compare the predicted performances to the results of an actual experimentation on parallel hardware up to 384 cores. We show that the model is accurate and predicts performance close to the empirical data. Moreover, as we study different types of instances (random and crafted), we observe that the local search solvers exhibit different behaviors and that their runtime distributions can be approximated by two types of distributions: exponential (shifted and non-shifted) and lognormal.

Frontier reasoning models have exhibited incredible capabilities across a wide array of disciplines, driven by posttraining large language models (LLMs) with reinforcement learning (RL). However, despite the widespread success of this paradigm, much of the literature has been devoted to disentangling truly novel behaviors that emerge during RL but are not present in the base models. In our work, we approach this question from a different angle, instead asking whether comparable reasoning capabilites can be elicited from base models at inference time by pure sampling, without any additional training. Inspired by Markov chain Monte Carlo (MCMC) techniques for sampling from sharpened distributions, we propose a simple iterative sampling algorithm leveraging the base models' own likelihoods. Over different base models, we show that our algorithm offers substantial boosts in reasoning that nearly match and even outperform those from RL on a wide variety of single-shot tasks, including MATH500, HumanEval, and GPQA. Moreover, our sampler avoids the collapse in diversity over multiple samples that is characteristic of RL-posttraining. Crucially, our method does not require training, curated datasets, or a verifier, suggesting broad applicability beyond easily verifiable domains.

We study the problem of teaching multiple learners simultaneously in the nonparametric iterative teaching setting, where the teacher iteratively provides examples to the learner for accelerating the acquisition of a target concept. This problem is motivated by the gap between current single-learner teaching setting and the real-world scenario of human instruction where a teacher typically imparts knowledge to multiple students. Under the new problem formulation, we introduce a novel framework -- Multi-learner Nonparametric Teaching (MINT). In MINT, the teacher aims to instruct multiple learners, with each learner focusing on learning a scalar-valued target model. To achieve this, we frame the problem as teaching a vector-valued target model and extend the target model space from a scalar-valued reproducing kernel Hilbert space used in single-learner scenarios to a vector-valued space. Furthermore, we demonstrate that MINT offers significant teaching speed-up over repeated single-learner teaching, particularly when the multiple learners can communicate with each other. Lastly, we conduct extensive experiments to validate the practicality and efficiency of MINT.