Daily Papers

We propose a new uncertainty estimator for gradient-free optimisation of black-box simulators using deep generative surrogate models. Optimisation of these simulators is especially challenging for stochastic simulators and higher dimensions. To address these issues, we utilise a deep generative surrogate approach to model the black box response for the entire parameter space. We then leverage this knowledge to estimate the proposed uncertainty based on the Wasserstein distance - the Wasserstein uncertainty. This approach is employed in a posterior agnostic gradient-free optimisation algorithm that minimises regret over the entire parameter space. A series of tests were conducted to demonstrate that our method is more robust to the shape of both the black box function and the stochastic response of the black box than state-of-the-art methods, such as efficient global optimisation with a deep Gaussian process surrogate.

Counterexample-guided repair aims at creating neural networks with mathematical safety guarantees, facilitating the application of neural networks in safety-critical domains. However, whether counterexample-guided repair is guaranteed to terminate remains an open question. We approach this question by showing that counterexample-guided repair can be viewed as a robust optimisation algorithm. While termination guarantees for neural network repair itself remain beyond our reach, we prove termination for more restrained machine learning models and disprove termination in a general setting. We empirically study the practical implications of our theoretical results, demonstrating the suitability of common verifiers and falsifiers for repair despite a disadvantageous theoretical result. Additionally, we use our theoretical insights to devise a novel algorithm for repairing linear regression models based on quadratic programming, surpassing existing approaches.

Neural networks dominate the modern machine learning landscape, but their training and success still suffer from sensitivity to empirical choices of hyperparameters such as model architecture, loss function, and optimisation algorithm. In this work we present Population Based Training (PBT), a simple asynchronous optimisation algorithm which effectively utilises a fixed computational budget to jointly optimise a population of models and their hyperparameters to maximise performance. Importantly, PBT discovers a schedule of hyperparameter settings rather than following the generally sub-optimal strategy of trying to find a single fixed set to use for the whole course of training. With just a small modification to a typical distributed hyperparameter training framework, our method allows robust and reliable training of models. We demonstrate the effectiveness of PBT on deep reinforcement learning problems, showing faster wall-clock convergence and higher final performance of agents by optimising over a suite of hyperparameters. In addition, we show the same method can be applied to supervised learning for machine translation, where PBT is used to maximise the BLEU score directly, and also to training of Generative Adversarial Networks to maximise the Inception score of generated images. In all cases PBT results in the automatic discovery of hyperparameter schedules and model selection which results in stable training and better final performance.

Curriculum learning (CL) posits that machine learning models -- similar to humans -- may learn more efficiently from data that match their current learning progress. However, CL methods are still poorly understood and, in particular for natural language processing (NLP), have achieved only limited success. In this paper, we explore why. Starting from an attempt to replicate and extend a number of recent curriculum methods, we find that their results are surprisingly brittle when applied to NLP. A deep dive into the (in)effectiveness of the curricula in some scenarios shows us why: when curricula are employed in combination with the popular Adam optimisation algorithm, they oftentimes learn to adapt to suboptimally chosen optimisation parameters for this algorithm. We present a number of different case studies with different common hand-crafted and automated CL approaches to illustrate this phenomenon, and we find that none of them outperforms optimisation with only Adam with well-chosen hyperparameters. As such, our results contribute to understanding why CL methods work, but at the same time urge caution when claiming positive results.

Latent diffusion models are the state-of-the-art for synthetic image generation. To align these models with human preferences, training the models using reinforcement learning on human feedback is crucial. Black et. al 2024 introduced denoising diffusion policy optimisation (DDPO), which accounts for the iterative denoising nature of the generation by modelling it as a Markov chain with a final reward. As the reward is a single value that determines the model's performance on the entire image, the model has to navigate a very sparse reward landscape and so requires a large sample count. In this work, we extend the DDPO by presenting the Pixel-wise Policy Optimisation (PXPO) algorithm, which can take feedback for each pixel, providing a more nuanced reward to the model.

Modern Tabletop Games present various interesting challenges for Multi-agent Reinforcement Learning. In this paper, we introduce PyTAG, a new framework that supports interacting with a large collection of games implemented in the Tabletop Games framework. In this work we highlight the challenges tabletop games provide, from a game-playing agent perspective, along with the opportunities they provide for future research. Additionally, we highlight the technical challenges that involve training Reinforcement Learning agents on these games. To explore the Multi-agent setting provided by PyTAG we train the popular Proximal Policy Optimisation Reinforcement Learning algorithm using self-play on a subset of games and evaluate the trained policies against some simple agents and Monte-Carlo Tree Search implemented in the Tabletop Games framework.

Direct Alignment Algorithms (DAAs), such as Direct Preference Optimisation (DPO) and Identity Preference Optimisation (IPO), have emerged as alternatives to online Reinforcement Learning from Human Feedback (RLHF) algorithms such as Proximal Policy Optimisation (PPO) for aligning language models to human preferences, without the need for explicit reward modelling. These methods generally aim to increase the likelihood of generating better (preferred) completions while discouraging worse (non-preferred) ones, while staying close to the original model's behaviour. In this work, we explore the relationship between completion likelihood and model performance in state-of-the-art DAAs, and identify a critical issue of likelihood over-optimisation. Contrary to expectations, we find that higher likelihood of better completions and larger margins between better and worse completion likelihoods do not necessarily lead to better performance, and may even degrade it. Our analysis reveals that while higher likelihood correlates with better memorisation of factual knowledge patterns, a slightly lower completion likelihood tends to improve output diversity, thus leading to better generalisation to unseen scenarios. Moreover, we identify two key indicators that signal when over-optimised output diversity begins to harm performance: Decreasing Entropy over Top-k Tokens and Diminishing Top-k Probability Mass. Our experimental results validate that these indicators are reliable signs of declining performance under different regularisations, helping prevent over-optimisation and improve alignment with human preferences.

Learning to Rank (LTR) algorithms are usually evaluated using Information Retrieval metrics like Normalised Discounted Cumulative Gain (NDCG) or Mean Average Precision. As these metrics rely on sorting predicted items' scores (and thus, on items' ranks), their derivatives are either undefined or zero everywhere. This makes them unsuitable for gradient-based optimisation, which is the usual method of learning appropriate scoring functions. Commonly used LTR loss functions are only loosely related to the evaluation metrics, causing a mismatch between the optimisation objective and the evaluation criterion. In this paper, we address this mismatch by proposing NeuralNDCG, a novel differentiable approximation to NDCG. Since NDCG relies on the non-differentiable sorting operator, we obtain NeuralNDCG by relaxing that operator using NeuralSort, a differentiable approximation of sorting. As a result, we obtain a new ranking loss function which is an arbitrarily accurate approximation to the evaluation metric, thus closing the gap between the training and the evaluation of LTR models. We introduce two variants of the proposed loss function. Finally, the empirical evaluation shows that our proposed method outperforms previous work aimed at direct optimisation of NDCG and is competitive with the state-of-the-art methods.

Tremendous progress has been made in reinforcement learning (RL) over the past decade. Most of these advancements came through the continual development of new algorithms, which were designed using a combination of mathematical derivations, intuitions, and experimentation. Such an approach of creating algorithms manually is limited by human understanding and ingenuity. In contrast, meta-learning provides a toolkit for automatic machine learning method optimisation, potentially addressing this flaw. However, black-box approaches which attempt to discover RL algorithms with minimal prior structure have thus far not outperformed existing hand-crafted algorithms. Mirror Learning, which includes RL algorithms, such as PPO, offers a potential middle-ground starting point: while every method in this framework comes with theoretical guarantees, components that differentiate them are subject to design. In this paper we explore the Mirror Learning space by meta-learning a "drift" function. We refer to the immediate result as Learnt Policy Optimisation (LPO). By analysing LPO we gain original insights into policy optimisation which we use to formulate a novel, closed-form RL algorithm, Discovered Policy Optimisation (DPO). Our experiments in Brax environments confirm state-of-the-art performance of LPO and DPO, as well as their transfer to unseen settings.

Bayesian optimisation is a popular, surrogate model-based approach for optimising expensive black-box functions. Given a surrogate model, the next location to expensively evaluate is chosen via maximisation of a cheap-to-query acquisition function. We present an epsilon-greedy procedure for Bayesian optimisation in batch settings in which the black-box function can be evaluated multiple times in parallel. Our epsilon-shotgun algorithm leverages the model's prediction, uncertainty, and the approximated rate of change of the landscape to determine the spread of batch solutions to be distributed around a putative location. The initial target location is selected either in an exploitative fashion on the mean prediction, or -- with probability epsilon -- from elsewhere in the design space. This results in locations that are more densely sampled in regions where the function is changing rapidly and in locations predicted to be good (i.e close to predicted optima), with more scattered samples in regions where the function is flatter and/or of poorer quality. We empirically evaluate the epsilon-shotgun methods on a range of synthetic functions and two real-world problems, finding that they perform at least as well as state-of-the-art batch methods and in many cases exceed their performance.

Learning decompositions of expensive-to-evaluate black-box functions promises to scale Bayesian optimisation (BO) to high-dimensional problems. However, the success of these techniques depends on finding proper decompositions that accurately represent the black-box. While previous works learn those decompositions based on data, we investigate data-independent decomposition sampling rules in this paper. We find that data-driven learners of decompositions can be easily misled towards local decompositions that do not hold globally across the search space. Then, we formally show that a random tree-based decomposition sampler exhibits favourable theoretical guarantees that effectively trade off maximal information gain and functional mismatch between the actual black-box and its surrogate as provided by the decomposition. Those results motivate the development of the random decomposition upper-confidence bound algorithm (RDUCB) that is straightforward to implement - (almost) plug-and-play - and, surprisingly, yields significant empirical gains compared to the previous state-of-the-art on a comprehensive set of benchmarks. We also confirm the plug-and-play nature of our modelling component by integrating our method with HEBO, showing improved practical gains in the highest dimensional tasks from Bayesmark.

Multi-Agent Path Finding (MAPF) is a fundamental problem in robotics that asks us to compute collision-free paths for a team of agents, all moving across a shared map. Although many works appear on this topic, all current algorithms struggle as the number of agents grows. The principal reason is that existing approaches typically plan free-flow optimal paths, which creates congestion. To tackle this issue, we propose a new approach for MAPF where agents are guided to their destination by following congestion-avoiding paths. We evaluate the idea in two large-scale settings: one-shot MAPF, where each agent has a single destination, and lifelong MAPF, where agents are continuously assigned new destinations. Empirically, we report large improvements in solution quality for one-short MAPF and in overall throughput for lifelong MAPF.

Tobasco et al. [Physics Letters A, 382:382-386, 2018; see https://doi.org/10.1016/j.physleta.2017.12.023] recently suggested that trajectories of ODE systems that optimize the infinite-time average of a certain observable can be localized using sublevel sets of a function that arise when bounding such averages using so-called auxiliary functions. In this paper we demonstrate that this idea is viable and allows for the computation of extremal unstable periodic orbits (UPOs) for polynomial ODE systems. First, we prove that polynomial optimization is guaranteed to produce auxiliary functions that yield near-sharp bounds on time averages, which is required in order to localize the extremal orbit accurately. Second, we show that points inside the relevant sublevel sets can be computed efficiently through direct nonlinear optimization. Such points provide good initial conditions for UPO computations. As a proof of concept, we then combine these methods with a single-shooting Newton-Raphson algorithm to study extremal UPOs for a nine-dimensional model of sinusoidally forced shear flow. We discover three previously unknown families of UPOs, one of which simultaneously minimizes the mean energy dissipation rate and maximizes the mean perturbation energy relative to the laminar state for Reynolds numbers approximately between 81.24 and 125.

Ensuring alignment of language models' outputs with human preferences is critical to guarantee a useful, safe, and pleasant user experience. Thus, human alignment has been extensively studied recently and several methods such as Reinforcement Learning from Human Feedback (RLHF), Direct Policy Optimisation (DPO) and Sequence Likelihood Calibration (SLiC) have emerged. In this paper, our contribution is two-fold. First, we show the equivalence between two recent alignment methods, namely Identity Policy Optimisation (IPO) and Nash Mirror Descent (Nash-MD). Second, we introduce a generalisation of IPO, named IPO-MD, that leverages the regularised sampling approach proposed by Nash-MD. This equivalence may seem surprising at first sight, since IPO is an offline method whereas Nash-MD is an online method using a preference model. However, this equivalence can be proven when we consider the online version of IPO, that is when both generations are sampled by the online policy and annotated by a trained preference model. Optimising the IPO loss with such a stream of data becomes then equivalent to finding the Nash equilibrium of the preference model through self-play. Building on this equivalence, we introduce the IPO-MD algorithm that generates data with a mixture policy (between the online and reference policy) similarly as the general Nash-MD algorithm. We compare online-IPO and IPO-MD to different online versions of existing losses on preference data such as DPO and SLiC on a summarisation task.

The performance of acquisition functions for Bayesian optimisation to locate the global optimum of continuous functions is investigated in terms of the Pareto front between exploration and exploitation. We show that Expected Improvement (EI) and the Upper Confidence Bound (UCB) always select solutions to be expensively evaluated on the Pareto front, but Probability of Improvement is not guaranteed to do so and Weighted Expected Improvement does so only for a restricted range of weights. We introduce two novel epsilon-greedy acquisition functions. Extensive empirical evaluation of these together with random search, purely exploratory, and purely exploitative search on 10 benchmark problems in 1 to 10 dimensions shows that epsilon-greedy algorithms are generally at least as effective as conventional acquisition functions (e.g., EI and UCB), particularly with a limited budget. In higher dimensions epsilon-greedy approaches are shown to have improved performance over conventional approaches. These results are borne out on a real world computational fluid dynamics optimisation problem and a robotics active learning problem. Our analysis and experiments suggest that the most effective strategy, particularly in higher dimensions, is to be mostly greedy, occasionally selecting a random exploratory solution.

The application of Reinforcement Learning with Verifiable Rewards (RLVR) to mathematical and coding domains has demonstrated significant improvements in the reasoning and problem-solving abilities of Large Language Models. Despite its success in single generation problem solving, the reinforcement learning fine-tuning process may harm the model's exploration ability, as reflected in decreased diversity of generations and a resulting degradation of performance during Best-of-N sampling for large N values. In this work, we focus on optimizing the max@k metric, a continuous generalization of pass@k. We derive an unbiased on-policy gradient estimate for direct optimization of this metric. Furthermore, we extend our derivations to the off-policy updates, a common element in modern RLVR algorithms, that allows better sample efficiency. Empirically, we show that our objective effectively optimizes max@k metric in off-policy scenarios, aligning the model with the Best-of-N inference strategy.

Variational algorithms require architectures that naturally constrain the optimisation space to run efficiently. In geometric quantum machine learning, one achieves this by encoding group structure into parameterised quantum circuits to include the symmetries of a problem as an inductive bias. However, constructing such circuits is challenging as a concrete guiding principle has yet to emerge. In this paper, we propose the use of spin networks, a form of directed tensor network invariant under a group transformation, to devise SU(2) equivariant quantum circuit ans\"atze -- circuits possessing spin rotation symmetry. By changing to the basis that block diagonalises SU(2) group action, these networks provide a natural building block for constructing parameterised equivariant quantum circuits. We prove that our construction is mathematically equivalent to other known constructions, such as those based on twirling and generalised permutations, but more direct to implement on quantum hardware. The efficacy of our constructed circuits is tested by solving the ground state problem of SU(2) symmetric Heisenberg models on the one-dimensional triangular lattice and on the Kagome lattice. Our results highlight that our equivariant circuits boost the performance of quantum variational algorithms, indicating broader applicability to other real-world problems.

Interpretability of Deep Learning (DL) is a barrier to trustworthy AI. Despite great efforts made by the Explainable AI (XAI) community, explanations lack robustness -- indistinguishable input perturbations may lead to different XAI results. Thus, it is vital to assess how robust DL interpretability is, given an XAI method. In this paper, we identify several challenges that the state-of-the-art is unable to cope with collectively: i) existing metrics are not comprehensive; ii) XAI techniques are highly heterogeneous; iii) misinterpretations are normally rare events. To tackle these challenges, we introduce two black-box evaluation methods, concerning the worst-case interpretation discrepancy and a probabilistic notion of how robust in general, respectively. Genetic Algorithm (GA) with bespoke fitness function is used to solve constrained optimisation for efficient worst-case evaluation. Subset Simulation (SS), dedicated to estimate rare event probabilities, is used for evaluating overall robustness. Experiments show that the accuracy, sensitivity, and efficiency of our methods outperform the state-of-the-arts. Finally, we demonstrate two applications of our methods: ranking robust XAI methods and selecting training schemes to improve both classification and interpretation robustness.

A model involving Gaussian processes (GPs) is introduced to simultaneously handle multi-task learning, clustering, and prediction for multiple functional data. This procedure acts as a model-based clustering method for functional data as well as a learning step for subsequent predictions for new tasks. The model is instantiated as a mixture of multi-task GPs with common mean processes. A variational EM algorithm is derived for dealing with the optimisation of the hyper-parameters along with the hyper-posteriors' estimation of latent variables and processes. We establish explicit formulas for integrating the mean processes and the latent clustering variables within a predictive distribution, accounting for uncertainty on both aspects. This distribution is defined as a mixture of cluster-specific GP predictions, which enhances the performances when dealing with group-structured data. The model handles irregular grid of observations and offers different hypotheses on the covariance structure for sharing additional information across tasks. The performances on both clustering and prediction tasks are assessed through various simulated scenarios and real datasets. The overall algorithm, called MagmaClust, is publicly available as an R package.

The enduring challenge in the field of artificial intelligence has been the control of systems to achieve desired behaviours. While for systems governed by straightforward dynamics equations, methods like Linear Quadratic Regulation (LQR) have historically proven highly effective, most real-world tasks, which require a general problem-solver, demand world models with dynamics that cannot be easily described by simple equations. Consequently, these models must be learned from data using neural networks. Most model predictive control (MPC) algorithms designed for visual world models have traditionally explored gradient-free population-based optimisation methods, such as Cross Entropy and Model Predictive Path Integral (MPPI) for planning. However, we present an exploration of a gradient-based alternative that fully leverages the differentiability of the world model. In our study, we conduct a comparative analysis between our method and other MPC-based alternatives, as well as policy-based algorithms. In a sample-efficient setting, our method achieves on par or superior performance compared to the alternative approaches in most tasks. Additionally, we introduce a hybrid model that combines policy networks and gradient-based MPC, which outperforms pure policy based methods thereby holding promise for Gradient-based planning with world models in complex real-world tasks.

Appropriately designing the proposal kernel of particle filters is an issue of significant importance, since a bad choice may lead to deterioration of the particle sample and, consequently, waste of computational power. In this paper we introduce a novel algorithm adaptively approximating the so-called optimal proposal kernel by a mixture of integrated curved exponential distributions with logistic weights. This family of distributions, referred to as mixtures of experts, is broad enough to be used in the presence of multi-modality or strongly skewed distributions. The mixtures are fitted, via online-EM methods, to the optimal kernel through minimisation of the Kullback-Leibler divergence between the auxiliary target and instrumental distributions of the particle filter. At each iteration of the particle filter, the algorithm is required to solve only a single optimisation problem for the whole particle sample, yielding an algorithm with only linear complexity. In addition, we illustrate in a simulation study how the method can be successfully applied to optimal filtering in nonlinear state-space models.

We present the first application of 3D Gaussian Splatting to incremental 3D reconstruction using a single moving monocular or RGB-D camera. Our Simultaneous Localisation and Mapping (SLAM) method, which runs live at 3fps, utilises Gaussians as the only 3D representation, unifying the required representation for accurate, efficient tracking, mapping, and high-quality rendering. Several innovations are required to continuously reconstruct 3D scenes with high fidelity from a live camera. First, to move beyond the original 3DGS algorithm, which requires accurate poses from an offline Structure from Motion (SfM) system, we formulate camera tracking for 3DGS using direct optimisation against the 3D Gaussians, and show that this enables fast and robust tracking with a wide basin of convergence. Second, by utilising the explicit nature of the Gaussians, we introduce geometric verification and regularisation to handle the ambiguities occurring in incremental 3D dense reconstruction. Finally, we introduce a full SLAM system which not only achieves state-of-the-art results in novel view synthesis and trajectory estimation, but also reconstruction of tiny and even transparent objects.

Quantum algorithms based on variational approaches are one of the most promising methods to construct quantum solutions and have found a myriad of applications in the last few years. Despite the adaptability and simplicity, their scalability and the selection of suitable ans\"atzs remain key challenges. In this work, we report an algorithmic framework based on nested Monte-Carlo Tree Search (MCTS) coupled with the combinatorial multi-armed bandit (CMAB) model for the automated design of quantum circuits. Through numerical experiments, we demonstrated our algorithm applied to various kinds of problems, including the ground energy problem in quantum chemistry, quantum optimisation on a graph, solving systems of linear equations, and finding encoding circuit for quantum error detection codes. Compared to the existing approaches, the results indicate that our circuit design algorithm can explore larger search spaces and optimise quantum circuits for larger systems, showing both versatility and scalability.

We marry ideas from deep neural networks and approximate Bayesian inference to derive a generalised class of deep, directed generative models, endowed with a new algorithm for scalable inference and learning. Our algorithm introduces a recognition model to represent approximate posterior distributions, and that acts as a stochastic encoder of the data. We develop stochastic back-propagation -- rules for back-propagation through stochastic variables -- and use this to develop an algorithm that allows for joint optimisation of the parameters of both the generative and recognition model. We demonstrate on several real-world data sets that the model generates realistic samples, provides accurate imputations of missing data and is a useful tool for high-dimensional data visualisation.

Traditional Learning-To-Rank (LETOR) approaches, including pairwise methods like RankNet and LambdaMART, often fall short by solely focusing on pairwise comparisons, leading to sub-optimal global rankings. Conversely, deep learning based listwise methods, while aiming to optimise entire lists, require complex tuning and yield only marginal improvements over robust pairwise models. To overcome these limitations, we introduce Travelling Salesman Problem Rank (TSPRank), a hybrid pairwise-listwise ranking method. TSPRank reframes the ranking problem as a Travelling Salesman Problem (TSP), a well-known combinatorial optimisation challenge that has been extensively studied for its numerous solution algorithms and applications. This approach enables the modelling of pairwise relationships and leverages combinatorial optimisation to determine the listwise ranking. This approach can be directly integrated as an additional component into embeddings generated by existing backbone models to enhance ranking performance. Our extensive experiments across three backbone models on diverse tasks, including stock ranking, information retrieval, and historical events ordering, demonstrate that TSPRank significantly outperforms both pure pairwise and listwise methods. Our qualitative analysis reveals that TSPRank's main advantage over existing methods is its ability to harness global information better while ranking. TSPRank's robustness and superior performance across different domains highlight its potential as a versatile and effective LETOR solution.

The dominant framework for alignment of large language models (LLM), whether through reinforcement learning from human feedback or direct preference optimisation, is to learn from preference data. This involves building datasets where each element is a quadruplet composed of a prompt, two independent responses (completions of the prompt) and a human preference between the two independent responses, yielding a preferred and a dis-preferred response. Such data is typically scarce and expensive to collect. On the other hand, single-trajectory datasets where each element is a triplet composed of a prompt, a response and a human feedback is naturally more abundant. The canonical element of such datasets is for instance an LLM's response to a user's prompt followed by a user's feedback such as a thumbs-up/down. Consequently, in this work, we propose DRO, or Direct Reward Optimisation, as a framework and associated algorithms that do not require pairwise preferences. DRO uses a simple mean-squared objective that can be implemented in various ways. We validate our findings empirically, using T5 encoder-decoder language models, and show DRO's performance over selected baselines such as Kahneman-Tversky Optimization (KTO). Thus, we confirm that DRO is a simple and empirically compelling method for single-trajectory policy optimisation.

We show that extensive LLM safety fine-tuning is easily subverted when an attacker has access to model weights. We evaluate three state-of-the-art fine-tuning methods-QLoRA, ReFT, and Ortho-and show how algorithmic advances enable constant jailbreaking performance with cuts in FLOPs and optimisation power. We strip safety fine-tuning from Llama 3 8B in one minute and Llama 3 70B in 30 minutes on a single GPU, and sketch ways to reduce this further.

Deep reinforcement learning (DRL) has successfully solved various problems recently, typically with a unimodal policy representation. However, grasping distinguishable skills for some tasks with non-unique optima can be essential for further improving its learning efficiency and performance, which may lead to a multimodal policy represented as a mixture-of-experts (MOE). To our best knowledge, present DRL algorithms for general utility do not deploy this method as policy function approximators due to the potential challenge in its differentiability for policy learning. In this work, we propose a probabilistic mixture-of-experts (PMOE) implemented with a Gaussian mixture model (GMM) for multimodal policy, together with a novel gradient estimator for the indifferentiability problem, which can be applied in generic off-policy and on-policy DRL algorithms using stochastic policies, e.g., Soft Actor-Critic (SAC) and Proximal Policy Optimisation (PPO). Experimental results testify the advantage of our method over unimodal polices and two different MOE methods, as well as a method of option frameworks, based on the above two types of DRL algorithms, on six MuJoCo tasks. Different gradient estimations for GMM like the reparameterisation trick (Gumbel-Softmax) and the score-ratio trick are also compared with our method. We further empirically demonstrate the distinguishable primitives learned with PMOE and show the benefits of our method in terms of exploration.

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.

Bilevel optimization is an important formulation for many machine learning problems. Current bilevel optimization algorithms assume that the gradient of the upper-level function is Lipschitz. However, recent studies reveal that certain neural networks such as recurrent neural networks (RNNs) and long-short-term memory networks (LSTMs) exhibit potential unbounded smoothness, rendering conventional bilevel optimization algorithms unsuitable. In this paper, we design a new bilevel optimization algorithm, namely BO-REP, to address this challenge. This algorithm updates the upper-level variable using normalized momentum and incorporates two novel techniques for updating the lower-level variable: initialization refinement and periodic updates. Specifically, once the upper-level variable is initialized, a subroutine is invoked to obtain a refined estimate of the corresponding optimal lower-level variable, and the lower-level variable is updated only after every specific period instead of each iteration. When the upper-level problem is nonconvex and unbounded smooth, and the lower-level problem is strongly convex, we prove that our algorithm requires mathcal{O}(1/epsilon^4) iterations to find an epsilon-stationary point in the stochastic setting, where each iteration involves calling a stochastic gradient or Hessian-vector product oracle. Notably, this result matches the state-of-the-art complexity results under the bounded smoothness setting and without mean-squared smoothness of the stochastic gradient, up to logarithmic factors. Our proof relies on novel technical lemmas for the periodically updated lower-level variable, which are of independent interest. Our experiments on hyper-representation learning, hyperparameter optimization, and data hyper-cleaning for text classification tasks demonstrate the effectiveness of our proposed algorithm.

Offline preference optimization is a key method for enhancing and controlling the quality of Large Language Model (LLM) outputs. Typically, preference optimization is approached as an offline supervised learning task using manually-crafted convex loss functions. While these methods are based on theoretical insights, they are inherently constrained by human creativity, so the large search space of possible loss functions remains under explored. We address this by performing LLM-driven objective discovery to automatically discover new state-of-the-art preference optimization algorithms without (expert) human intervention. Specifically, we iteratively prompt an LLM to propose and implement new preference optimization loss functions based on previously-evaluated performance metrics. This process leads to the discovery of previously-unknown and performant preference optimization algorithms. The best performing of these we call Discovered Preference Optimization (DiscoPOP), a novel algorithm that adaptively blends logistic and exponential losses. Experiments demonstrate the state-of-the-art performance of DiscoPOP and its successful transfer to held-out tasks.

Transformers have become the dominant model in deep learning, but the reason for their superior performance is poorly understood. Here, we hypothesize that the strong performance of Transformers stems from an architectural bias towards mesa-optimization, a learned process running within the forward pass of a model consisting of the following two steps: (i) the construction of an internal learning objective, and (ii) its corresponding solution found through optimization. To test this hypothesis, we reverse-engineer a series of autoregressive Transformers trained on simple sequence modeling tasks, uncovering underlying gradient-based mesa-optimization algorithms driving the generation of predictions. Moreover, we show that the learned forward-pass optimization algorithm can be immediately repurposed to solve supervised few-shot tasks, suggesting that mesa-optimization might underlie the in-context learning capabilities of large language models. Finally, we propose a novel self-attention layer, the mesa-layer, that explicitly and efficiently solves optimization problems specified in context. We find that this layer can lead to improved performance in synthetic and preliminary language modeling experiments, adding weight to our hypothesis that mesa-optimization is an important operation hidden within the weights of trained Transformers.

We present a method to formulate algorithm discovery as program search, and apply it to discover optimization algorithms for deep neural network training. We leverage efficient search techniques to explore an infinite and sparse program space. To bridge the large generalization gap between proxy and target tasks, we also introduce program selection and simplification strategies. Our method discovers a simple and effective optimization algorithm, Lion (Evo\textbf{Lved Sign Momentum}). It is more memory-efficient than Adam as it only keeps track of the momentum. Different from adaptive optimizers, its update has the same magnitude for each parameter calculated through the sign operation. We compare Lion with widely used optimizers, such as Adam and Adafactor, for training a variety of models on different tasks. On image classification, Lion boosts the accuracy of ViT by up to 2% on ImageNet and saves up to 5x the pre-training compute on JFT. On vision-language contrastive learning, we achieve 88.3% zero-shot and 91.1% fine-tuning accuracy on ImageNet, surpassing the previous best results by 2% and 0.1%, respectively. On diffusion models, Lion outperforms Adam by achieving a better FID score and reducing the training compute by up to 2.3x. For autoregressive, masked language modeling, and fine-tuning, Lion exhibits a similar or better performance compared to Adam. Our analysis of Lion reveals that its performance gain grows with the training batch size. It also requires a smaller learning rate than Adam due to the larger norm of the update produced by the sign function. Additionally, we examine the limitations of Lion and identify scenarios where its improvements are small or not statistically significant. The implementation of Lion is publicly available.

The Quantum Approximate Optimization Algorithm (QAOA) is a prominent variational algorithm used for solving combinatorial optimization problems such as the Max-Cut problem. A key challenge in QAOA lies in efficiently identifying suitable parameters (gamma, beta) that lead to high-quality solutions. In this paper, we propose a framework that combines Fully Informed Particle Swarm Optimization (FIPSO) with adaptive gradient correction using the Adam Optimizer to navigate the QAOA parameter space. This approach aims to avoid issues such as barren plateaus and convergence to local minima. The proposed algorithm is evaluated against two classes of graph instances, Erdos Renyi and Watts-Strogatz. Experimental results across multiple QAOA depths consistently demonstrate superior performance compared to random initialization, underscoring the effectiveness and robustness of the proposed optimization framework.

To address the challenges of limited Battery Swap Stations datasets, high operational costs, and fluctuating user charging demand, this research proposes a probability estimation model based on charging pile data and constructs nine scenario-specific battery swap demand datasets. In addition, this study combines Least Recently Used strategy with Genetic Algorithm and incorporates a guided search mechanism, which effectively enhances the global optimization capability. Thus, a dual-factor decision-making based charging schedule optimization system is constructed. Experimental results show that the constructed datasets exhibit stable trend characteristics, adhering to 24-hour and 168-hour periodicity patterns, with outlier ratios consistently below 3.26%, confirming data validity. Compared to baseline, the improved algorithm achieves better fitness individuals in 80% of test regions under the same iterations. When benchmarked against immediate swap-and-charge strategy, our algorithm achieves a peak cost reduction of 13.96%. Moreover, peak user satisfaction reaches 98.57%, while the average iteration time remains below 0.6 seconds, demonstrating good computational efficiency. The complete datasets and optimization algorithm are open-sourced at https://github.com/qingshufan/GA-EVLRU.

This paper extends the classic theory of convex optimization to the minimization of functions that are equal to the negated logarithm of what we term as a sum-log-concave function, i.e., a sum of log-concave functions. In particular, we show that such functions are in general not convex but still satisfy generalized convexity inequalities. These inequalities unveil the key importance of a certain vector that we call the cross-gradient and that is, in general, distinct from the usual gradient. Thus, we propose the Cross Gradient Descent (XGD) algorithm moving in the opposite direction of the cross-gradient and derive a convergence analysis. As an application of our sum-log-concave framework, we introduce the so-called checkered regression method relying on a sum-log-concave function. This classifier extends (multiclass) logistic regression to non-linearly separable problems since it is capable of tessellating the feature space by using any given number of hyperplanes, creating a checkerboard-like pattern of decision regions.

We propose a new family of policy gradient methods for reinforcement learning, which alternate between sampling data through interaction with the environment, and optimizing a "surrogate" objective function using stochastic gradient ascent. Whereas standard policy gradient methods perform one gradient update per data sample, we propose a novel objective function that enables multiple epochs of minibatch updates. The new methods, which we call proximal policy optimization (PPO), have some of the benefits of trust region policy optimization (TRPO), but they are much simpler to implement, more general, and have better sample complexity (empirically). Our experiments test PPO on a collection of benchmark tasks, including simulated robotic locomotion and Atari game playing, and we show that PPO outperforms other online policy gradient methods, and overall strikes a favorable balance between sample complexity, simplicity, and wall-time.

Gradient descent optimization algorithms, while increasingly popular, are often used as black-box optimizers, as practical explanations of their strengths and weaknesses are hard to come by. This article aims to provide the reader with intuitions with regard to the behaviour of different algorithms that will allow her to put them to use. In the course of this overview, we look at different variants of gradient descent, summarize challenges, introduce the most common optimization algorithms, review architectures in a parallel and distributed setting, and investigate additional strategies for optimizing gradient descent.

Since deep neural networks were developed, they have made huge contributions to everyday lives. Machine learning provides more rational advice than humans are capable of in almost every aspect of daily life. However, despite this achievement, the design and training of neural networks are still challenging and unpredictable procedures. To lower the technical thresholds for common users, automated hyper-parameter optimization (HPO) has become a popular topic in both academic and industrial areas. This paper provides a review of the most essential topics on HPO. The first section introduces the key hyper-parameters related to model training and structure, and discusses their importance and methods to define the value range. Then, the research focuses on major optimization algorithms and their applicability, covering their efficiency and accuracy especially for deep learning networks. This study next reviews major services and toolkits for HPO, comparing their support for state-of-the-art searching algorithms, feasibility with major deep learning frameworks, and extensibility for new modules designed by users. The paper concludes with problems that exist when HPO is applied to deep learning, a comparison between optimization algorithms, and prominent approaches for model evaluation with limited computational resources.

Accurate forecasting of electrical demand is essential for maintaining a stable and reliable power grid, optimizing the allocation of energy resources, and promoting efficient energy consumption practices. This study investigates the effectiveness of five hyperparameter optimization (HPO) algorithms -- Random Search, Covariance Matrix Adaptation Evolution Strategy (CMA--ES), Bayesian Optimization, Partial Swarm Optimization (PSO), and Nevergrad Optimizer (NGOpt) across univariate and multivariate Short-Term Load Forecasting (STLF) tasks. Using the Panama Electricity dataset (n=48,049), we evaluate HPO algorithms' performances on a surrogate forecasting algorithm, XGBoost, in terms of accuracy (i.e., MAPE, R^2) and runtime. Performance plots visualize these metrics across varying sample sizes from 1,000 to 20,000, and Kruskal--Wallis tests assess the statistical significance of the performance differences. Results reveal significant runtime advantages for HPO algorithms over Random Search. In univariate models, Bayesian optimization exhibited the lowest accuracy among the tested methods. This study provides valuable insights for optimizing XGBoost in the STLF context and identifies areas for future research.

Image denoising is essential for removing noise in images caused by electric device malfunctions or other factors during image acquisition. It helps preserve image quality and interpretation. Many convolutional autoencoder algorithms have proven effective in image denoising. Owing to their promising efficiency, quantum computers have gained popularity. This study introduces a quantum convolutional autoencoder (QCAE) method for improved image denoising. This method was developed by substituting the representative latent space of the autoencoder with a quantum circuit. To enhance efficiency, we leveraged the advantages of the quantum approximate optimization algorithm (QAOA)-incorporated parameter-shift rule to identify an optimized cost function, facilitating effective learning from data and gradient computation on an actual quantum computer. The proposed QCAE method outperformed its classical counterpart as it exhibited lower training loss and a higher structural similarity index (SSIM) value. QCAE also outperformed its classical counterpart in denoising the MNIST dataset by up to 40% in terms of SSIM value, confirming its enhanced capabilities in real-world applications. Evaluation of QAOA performance across different circuit configurations and layer variations showed that our technique outperformed other circuit designs by 25% on average.

The training of diffusion models is often absent in the evaluation of new optimization techniques. In this work, we benchmark recent optimization algorithms for training a diffusion model for denoising flow trajectories. We observe that Muon and SOAP are highly efficient alternatives to AdamW (18% lower final loss). We also revisit several recent phenomena related to the training of models for text or image applications in the context of diffusion model training. This includes the impact of the learning-rate schedule on the training dynamics, and the performance gap between Adam and SGD.

In this work, we develop new optimization algorithms that use approximate second-order information combined with the gradient regularization technique to achieve fast global convergence rates for both convex and non-convex objectives. The key innovation of our analysis is a novel notion called Gradient-Normalized Smoothness, which characterizes the maximum radius of a ball around the current point that yields a good relative approximation of the gradient field. Our theory establishes a natural intrinsic connection between Hessian approximation and the linearization of the gradient. Importantly, Gradient-Normalized Smoothness does not depend on the specific problem class of the objective functions, while effectively translating local information about the gradient field and Hessian approximation into the global behavior of the method. This new concept equips approximate second-order algorithms with universal global convergence guarantees, recovering state-of-the-art rates for functions with H\"older-continuous Hessians and third derivatives, quasi-self-concordant functions, as well as smooth classes in first-order optimization. These rates are achieved automatically and extend to broader classes, such as generalized self-concordant functions. We demonstrate direct applications of our results for global linear rates in logistic regression and softmax problems with approximate Hessians, as well as in non-convex optimization using Fisher and Gauss-Newton approximations.

We study a family of distributed stochastic optimization algorithms where gradients are sampled by a token traversing a network of agents in random-walk fashion. Typically, these random-walks are chosen to be Markov chains that asymptotically sample from a desired target distribution, and play a critical role in the convergence of the optimization iterates. In this paper, we take a novel approach by replacing the standard linear Markovian token by one which follows a nonlinear Markov chain - namely the Self-Repellent Radom Walk (SRRW). Defined for any given 'base' Markov chain, the SRRW, parameterized by a positive scalar {\alpha}, is less likely to transition to states that were highly visited in the past, thus the name. In the context of MCMC sampling on a graph, a recent breakthrough in Doshi et al. (2023) shows that the SRRW achieves O(1/{\alpha}) decrease in the asymptotic variance for sampling. We propose the use of a 'generalized' version of the SRRW to drive token algorithms for distributed stochastic optimization in the form of stochastic approximation, termed SA-SRRW. We prove that the optimization iterate errors of the resulting SA-SRRW converge to zero almost surely and prove a central limit theorem, deriving the explicit form of the resulting asymptotic covariance matrix corresponding to iterate errors. This asymptotic covariance is always smaller than that of an algorithm driven by the base Markov chain and decreases at rate O(1/{\alpha}^2) - the performance benefit of using SRRW thereby amplified in the stochastic optimization context. Empirical results support our theoretical findings.

The soft-thinking paradigm for Large Language Model (LLM) reasoning can outperform the conventional discrete-token Chain-of-Thought (CoT) reasoning in some scenarios, underscoring its research and application value. However, while the discrete-token CoT reasoning pattern can be reinforced through policy optimization algorithms such as group relative policy optimization (GRPO), extending the soft-thinking pattern with Reinforcement Learning (RL) remains challenging. This difficulty stems from the complexities of injecting stochasticity into soft-thinking tokens and updating soft-thinking policies accordingly. As a result, previous attempts to combine soft-thinking with GRPO typically underperform their discrete-token GRPO counterparts. To fully unlock the potential of soft-thinking, this paper presents a novel policy optimization algorithm, SofT-GRPO, to reinforce LLMs under the soft-thinking reasoning pattern. SofT-GRPO injects the Gumbel noise into logits, employs the Gumbel-Softmax technique to avoid soft-thinking tokens outside the pre-trained embedding space, and leverages the reparameterization trick in policy gradient. We conduct experiments across base LLMs ranging from 1.5B to 7B parameters, and results demonstrate that SofT-GRPO enables soft-thinking LLMs to slightly outperform discrete-token GRPO on Pass@1 (+0.13% on average accuracy), while exhibiting a substantial uplift on Pass@32 (+2.19% on average accuracy). Codes and weights are available on https://github.com/zz1358m/SofT-GRPO-master

Hyperparameter tuning of deep learning models can lead to order-of-magnitude performance gains for the same amount of compute. Despite this, systematic tuning is uncommon, particularly for large models, which are expensive to evaluate and tend to have many hyperparameters, necessitating difficult judgment calls about tradeoffs, budgets, and search bounds. To address these issues and propose a practical method for robustly tuning large models, we present Cost-Aware Pareto Region Bayesian Search (CARBS), a Bayesian optimization algorithm that performs local search around the performance-cost Pareto frontier. CARBS does well even in unbounded search spaces with many hyperparameters, learns scaling relationships so that it can tune models even as they are scaled up, and automates much of the "black magic" of tuning. Among our results, we effectively solve the entire ProcGen benchmark just by tuning a simple baseline (PPO, as provided in the original ProcGen paper). We also reproduce the model size vs. training tokens scaling result from the Chinchilla project (Hoffmann et al. 2022), while simultaneously discovering scaling laws for every other hyperparameter, via an easy automated process that uses significantly less compute and is applicable to any deep learning problem (not just language models).

We introduce Adam, an algorithm for first-order gradient-based optimization of stochastic objective functions, based on adaptive estimates of lower-order moments. The method is straightforward to implement, is computationally efficient, has little memory requirements, is invariant to diagonal rescaling of the gradients, and is well suited for problems that are large in terms of data and/or parameters. The method is also appropriate for non-stationary objectives and problems with very noisy and/or sparse gradients. The hyper-parameters have intuitive interpretations and typically require little tuning. Some connections to related algorithms, on which Adam was inspired, are discussed. We also analyze the theoretical convergence properties of the algorithm and provide a regret bound on the convergence rate that is comparable to the best known results under the online convex optimization framework. Empirical results demonstrate that Adam works well in practice and compares favorably to other stochastic optimization methods. Finally, we discuss AdaMax, a variant of Adam based on the infinity norm.

We introduce Post-Optimization Model Edit (POME), a new algorithm that enhances the performance of fine-tuned large language models using only their pretrained and fine-tuned checkpoints, without requiring extra data or further optimization. The core idea is to apply a muon-style projection to ΔW, the difference between the fine-tuned and pretrained weights. This projection uses truncated singular value decomposition (SVD) to equalize the influence of dominant update directions and prune small singular values, which often represent noise. As a simple post-processing step, POME is completely decoupled from the training pipeline. It requires zero modifications and imposes no overhead, making it universally compatible with any optimizer or distributed framework. POME delivers consistent gains, boosting average performance by +2.5\% on GSM8K and +1.0\% on code generation. Its broad applicability -- from 7B foundation models to 72B RLHF-instructed models -- establishes it as a practical, zero-cost enhancement for any fine-tuning pipeline. Code is available at https://github.com/NUS-HPC-AI-Lab/POME.

Training deep neural networks is a structured optimization problem, because the parameters are naturally represented by matrices and tensors rather than by vectors. Under this structural representation, it has been widely observed that gradients are low-rank and Hessians are approximately block diagonal. These structured properties are crucial for designing efficient optimization algorithms, but are not utilized by many current popular optimizers like Adam. In this paper, we present a novel optimization algorithm ASGO that capitalizes on these properties by employing a preconditioner that is adaptively updated using structured gradients. By a fine-grained theoretical analysis, ASGO is proven to achieve superior convergence rates compared to existing structured gradient methods. Based on this convergence theory, we further demonstrate that ASGO can benefit from low-rank gradients and block diagonal Hessians. We also discuss practical modifications of ASGO and empirically verify ASGO's effectiveness on language model tasks. Code is available at https://github.com/infinity-stars/ASGO.

Recent advancements in large language models have opened new possibilities for generative molecular drug design. We present Chemlactica and Chemma, two language models fine-tuned on a novel corpus of 110M molecules with computed properties, totaling 40B tokens. These models demonstrate strong performance in generating molecules with specified properties and predicting new molecular characteristics from limited samples. We introduce a novel optimization algorithm that leverages our language models to optimize molecules for arbitrary properties given limited access to a black box oracle. Our approach combines ideas from genetic algorithms, rejection sampling, and prompt optimization. It achieves state-of-the-art performance on multiple molecular optimization benchmarks, including an 8% improvement on Practical Molecular Optimization compared to previous methods. We publicly release the training corpus, the language models and the optimization algorithm.

The study of decentralized learning or independent learning in cooperative multi-agent reinforcement learning has a history of decades. Recently empirical studies show that independent PPO (IPPO) can obtain good performance, close to or even better than the methods of centralized training with decentralized execution, in several benchmarks. However, decentralized actor-critic with convergence guarantee is still open. In this paper, we propose decentralized policy optimization (DPO), a decentralized actor-critic algorithm with monotonic improvement and convergence guarantee. We derive a novel decentralized surrogate for policy optimization such that the monotonic improvement of joint policy can be guaranteed by each agent independently optimizing the surrogate. In practice, this decentralized surrogate can be realized by two adaptive coefficients for policy optimization at each agent. Empirically, we compare DPO with IPPO in a variety of cooperative multi-agent tasks, covering discrete and continuous action spaces, and fully and partially observable environments. The results show DPO outperforms IPPO in most tasks, which can be the evidence for our theoretical results.

Recently, Large Language Models (LLMs) have rapidly evolved, approaching Artificial General Intelligence (AGI) while benefiting from large-scale reinforcement learning to enhance Human Alignment (HA) and Reasoning. Recent reward-based optimization algorithms, such as Proximal Policy Optimization (PPO) and Group Relative Policy Optimization (GRPO) have achieved significant performance on reasoning tasks, whereas preference-based optimization algorithms such as Direct Preference Optimization (DPO) significantly improve the performance of LLMs on human alignment. However, despite the strong performance of reward-based optimization methods in alignment tasks , they remain vulnerable to reward hacking. Furthermore, preference-based algorithms (such as Online DPO) haven't yet matched the performance of reward-based optimization algorithms (like PPO) on reasoning tasks, making their exploration in this specific area still a worthwhile pursuit. Motivated by these challenges, we propose the Trust Region Preference Approximation (TRPA) algorithm, which integrates rule-based optimization with preference-based optimization for reasoning tasks. As a preference-based algorithm, TRPA naturally eliminates the reward hacking issue. TRPA constructs preference levels using predefined rules, forms corresponding preference pairs, and leverages a novel optimization algorithm for RL training with a theoretical monotonic improvement guarantee. Experimental results demonstrate that TRPA not only achieves competitive performance on reasoning tasks but also exhibits robust stability. The code of this paper are released and updating on https://github.com/XueruiSu/Trust-Region-Preference-Approximation.git.

Viewpoint planning is crucial for 3D data collection and autonomous navigation, yet existing methods often miss key optimization objectives for static LiDAR, resulting in suboptimal network designs. The Viewpoint Planning Problem (VPP), which builds upon the Art Gallery Problem (AGP), requires not only full coverage but also robust registrability and connectivity under limited sensor views. We introduce a greedy optimization algorithm that tackles these VPP and AGP challenges through a novel Visibility Field (VF) approach. The VF captures visibility characteristics unique to static LiDAR, enabling a reduction from 2D to 1D by focusing on medial axis and joints. This leads to a minimal, fully connected viewpoint network with comprehensive coverage and minimal redundancy. Experiments across diverse environments show that our method achieves high efficiency and scalability, matching or surpassing expert designs. Compared to state-of-the-art methods, our approach achieves comparable viewpoint counts (VC) while reducing Weighted Average Path Length (WAPL) by approximately 95\%, indicating a much more compact and connected network. Dataset and source code will be released upon acceptance.

Existing preference optimization methods are mainly designed for directly learning from human feedback with the assumption that paired examples (preferred vs. dis-preferred) are available. In contrast, we propose a method that can leverage unpaired preferred or dis-preferred examples, and works even when only one type of feedback (positive or negative) is available. This flexibility allows us to apply it in scenarios with varying forms of feedback and models, including training generative language models based on human feedback as well as training policies for sequential decision-making problems, where learned (value) functions are available. Our approach builds upon the probabilistic framework introduced in (Dayan and Hinton, 1997), which proposes to use expectation-maximization (EM) to directly optimize the probability of preferred outcomes (as opposed to classic expected reward maximization). To obtain a practical algorithm, we identify and address a key limitation in current EM-based methods: when applied to preference optimization, they solely maximize the likelihood of preferred examples, while neglecting dis-preferred samples. We show how one can extend EM algorithms to explicitly incorporate dis-preferred outcomes, leading to a novel, theoretically grounded, preference optimization algorithm that offers an intuitive and versatile way to learn from both positive and negative feedback.

Auditing large language models for unexpected behaviors is critical to preempt catastrophic deployments, yet remains challenging. In this work, we cast auditing as an optimization problem, where we automatically search for input-output pairs that match a desired target behavior. For example, we might aim to find a non-toxic input that starts with "Barack Obama" that a model maps to a toxic output. This optimization problem is difficult to solve as the set of feasible points is sparse, the space is discrete, and the language models we audit are non-linear and high-dimensional. To combat these challenges, we introduce a discrete optimization algorithm, ARCA, that jointly and efficiently optimizes over inputs and outputs. Our approach automatically uncovers derogatory completions about celebrities (e.g. "Barack Obama is a legalized unborn" -> "child murderer"), produces French inputs that complete to English outputs, and finds inputs that generate a specific name. Our work offers a promising new tool to uncover models' failure-modes before deployment.

Optimal transport is an important tool in machine learning, allowing to capture geometric properties of the data through a linear program on transport polytopes. We present a single-loop optimization algorithm for minimizing general convex objectives on these domains, utilizing the principles of Sinkhorn matrix scaling and mirror descent. The proposed algorithm is robust to noise, and can be used in an online setting. We provide theoretical guarantees for convex objectives and experimental results showcasing it effectiveness on both synthetic and real-world data.

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.

Assessing sampling uncertainty in extremum estimation can be challenging when the asymptotic variance is not analytically tractable. Bootstrap inference offers a feasible solution but can be computationally costly especially when the model is complex. This paper uses iterates of a specially designed stochastic optimization algorithm as draws from which both point estimates and bootstrap standard errors can be computed in a single run. The draws are generated by the gradient and Hessian computed from batches of data that are resampled at each iteration. We show that these draws yield consistent estimates and asymptotically valid frequentist inference for a large class of regular problems. The algorithm provides accurate standard errors in simulation examples and empirical applications at low computational costs. The draws from the algorithm also provide a convenient way to detect data irregularities.

In this paper, we compare the three most popular algorithms for hyperparameter optimization (Grid Search, Random Search, and Genetic Algorithm) and attempt to use them for neural architecture search (NAS). We use these algorithms for building a convolutional neural network (search architecture). Experimental results on CIFAR-10 dataset further demonstrate the performance difference between compared algorithms. The comparison results are based on the execution time of the above algorithms and accuracy of the proposed models.

We describe an iterative procedure for optimizing policies, with guaranteed monotonic improvement. By making several approximations to the theoretically-justified procedure, we develop a practical algorithm, called Trust Region Policy Optimization (TRPO). This algorithm is similar to natural policy gradient methods and is effective for optimizing large nonlinear policies such as neural networks. Our experiments demonstrate its robust performance on a wide variety of tasks: learning simulated robotic swimming, hopping, and walking gaits; and playing Atari games using images of the screen as input. Despite its approximations that deviate from the theory, TRPO tends to give monotonic improvement, with little tuning of hyperparameters.

Offline paired preference optimization algorithms have become a popular approach for fine-tuning on preference data, outperforming traditional supervised fine-tuning in various tasks. However, traditional implementations often involve redundant computations, especially for tasks with long shared prompts. We introduce prefix sharing for preference tuning, a novel technique that processes chosen and rejected responses as one sequence with a shared prefix. To prevent cross-response contamination, we use a custom block-sparse attention mask. Our method achieves 1.1-1.5times improvement in training throughput on popular DPO datasets, without any effect on convergence. When combined with sequence packing, we observe consistent 1.3-1.6times speedups, benefiting even datasets with smaller sequence lengths. While we focus on Direct Preference Optimization (DPO), our approach is applicable to other paired preference tuning methods. By enhancing computational efficiency, our work contributes to making preference-based fine-tuning more accessible for a wider range of applications and model sizes. We open-source our code at https://github.com/frankxwang/dpo-prefix-sharing.

Reinforcement learning from verifiable rewards has emerged as a powerful technique for enhancing the complex reasoning abilities of Large Language Models (LLMs). However, these methods are fundamentally constrained by the ''learning cliff'' phenomenon: when faced with problems far beyond their current capabilities, models consistently fail, yielding a persistent zero-reward signal. In policy optimization algorithms like GRPO, this collapses the advantage calculation to zero, rendering these difficult problems invisible to the learning gradient and stalling progress. To overcome this, we introduce Scaf-GRPO (Scaffolded Group Relative Policy Optimization), a progressive training framework that strategically provides minimal guidance only when a model's independent learning has plateaued. The framework first diagnoses learning stagnation and then intervenes by injecting tiered in-prompt hints, ranging from abstract concepts to concrete steps, enabling the model to construct a valid solution by itself. Extensive experiments on challenging mathematics benchmarks demonstrate Scaf-GRPO's effectiveness, boosting the pass@1 score of the Qwen2.5-Math-7B model on the AIME24 benchmark by a relative 44.3% over a vanilla GRPO baseline. This result demonstrates our framework provides a robust and effective methodology for unlocking a model's ability to solve problems previously beyond its reach, a critical step towards extending the frontier of autonomous reasoning in LLM.

Geometry-aware optimization algorithms, such as Muon, have achieved remarkable success in training deep neural networks (DNNs). These methods leverage the underlying geometry of DNNs by selecting appropriate norms for different layers and updating parameters via norm-constrained linear minimization oracles (LMOs). However, even within a group of layers associated with the same norm, the local curvature can be heterogeneous across layers and vary dynamically over the course of training. For example, recent work shows that sharpness varies substantially across transformer layers and throughout training, yet standard geometry-aware optimizers impose fixed learning rates to layers within the same group, which may be inefficient for DNN training. In this paper, we introduce a noise-adaptive layerwise learning rate scheme on top of geometry-aware optimization algorithms and substantially accelerate DNN training compared to methods that use fixed learning rates within each group. Our method estimates gradient variance in the dual norm induced by the chosen LMO on the fly, and uses it to assign time-varying noise-adaptive layerwise learning rates within each group. We provide a theoretical analysis showing that our algorithm achieves a sharp convergence rate. Empirical results on transformer architectures such as LLaMA and GPT demonstrate that our approach achieves faster convergence than state-of-the-art optimizers.

We say an algorithm is batch size-invariant if changes to the batch size can largely be compensated for by changes to other hyperparameters. Stochastic gradient descent is well-known to have this property at small batch sizes, via the learning rate. However, some policy optimization algorithms (such as PPO) do not have this property, because of how they control the size of policy updates. In this work we show how to make these algorithms batch size-invariant. Our key insight is to decouple the proximal policy (used for controlling policy updates) from the behavior policy (used for off-policy corrections). Our experiments help explain why these algorithms work, and additionally show how they can make more efficient use of stale data.

Aligning large language models (LLMs) with human preferences is critical for real-world deployment, yet existing methods like RLHF face computational and stability challenges. While DPO establishes an offline paradigm with single hyperparameter beta, subsequent methods like SimPO reintroduce complexity through dual parameters (beta, gamma). We propose {ReLU-based Preference Optimization (RePO)}, a streamlined algorithm that eliminates beta via two advances: (1) retaining SimPO's reference-free margins but removing beta through gradient analysis, and (2) adopting a ReLU-based max-margin loss that naturally filters trivial pairs. Theoretically, RePO is characterized as SimPO's limiting case (beta to infty), where the logistic weighting collapses to binary thresholding, forming a convex envelope of the 0-1 loss. Empirical results on AlpacaEval 2 and Arena-Hard show that RePO outperforms DPO and SimPO across multiple base models, requiring only one hyperparameter to tune.

We present EGN, a stochastic second-order optimization algorithm that combines the generalized Gauss-Newton (GN) Hessian approximation with low-rank linear algebra to compute the descent direction. Leveraging the Duncan-Guttman matrix identity, the parameter update is obtained by factorizing a matrix which has the size of the mini-batch. This is particularly advantageous for large-scale machine learning problems where the dimension of the neural network parameter vector is several orders of magnitude larger than the batch size. Additionally, we show how improvements such as line search, adaptive regularization, and momentum can be seamlessly added to EGN to further accelerate the algorithm. Moreover, under mild assumptions, we prove that our algorithm converges to an epsilon-stationary point at a linear rate. Finally, our numerical experiments demonstrate that EGN consistently exceeds, or at most matches the generalization performance of well-tuned SGD, Adam, and SGN optimizers across various supervised and reinforcement learning tasks.

The efficacy of large language models (LLMs) in understanding and generating natural language has aroused a wide interest in developing prompt-based methods to harness the power of black-box LLMs. Existing methodologies usually prioritize a global optimization for finding the global optimum, which however will perform poorly in certain tasks. This thus motivates us to re-think the necessity of finding a global optimum in prompt optimization. To answer this, we conduct a thorough empirical study on prompt optimization and draw two major insights. Contrasting with the rarity of global optimum, local optima are usually prevalent and well-performed, which can be more worthwhile for efficient prompt optimization (Insight I). The choice of the input domain, covering both the generation and the representation of prompts, affects the identification of well-performing local optima (Insight II). Inspired by these insights, we propose a novel algorithm, namely localized zeroth-order prompt optimization (ZOPO), which incorporates a Neural Tangent Kernel-based derived Gaussian process into standard zeroth-order optimization for an efficient search of well-performing local optima in prompt optimization. Remarkably, ZOPO outperforms existing baselines in terms of both the optimization performance and the query efficiency, which we demonstrate through extensive experiments.

Optimization can be found in many real-life applications. Designing an effective algorithm for a specific optimization problem typically requires a tedious amount of effort from human experts with domain knowledge and algorithm design skills. In this paper, we propose a novel approach called Algorithm Evolution using Large Language Model (AEL). It utilizes a large language model (LLM) to automatically generate optimization algorithms via an evolutionary framework. AEL does algorithm-level evolution without model training. Human effort and requirements for domain knowledge can be significantly reduced. We take constructive methods for the salesman traveling problem as a test example, we show that the constructive algorithm obtained by AEL outperforms simple hand-crafted and LLM-generated heuristics. Compared with other domain deep learning model-based algorithms, these methods exhibit excellent scalability across different problem sizes. AEL is also very different from previous attempts that utilize LLMs as search operators in algorithms.

We consider the problem of global optimization with noisy zeroth order oracles - a well-motivated problem useful for various applications ranging from hyper-parameter tuning for deep learning to new material design. Existing work relies on Gaussian processes or other non-parametric family, which suffers from the curse of dimensionality. In this paper, we propose a new algorithm GO-UCB that leverages a parametric family of functions (e.g., neural networks) instead. Under a realizable assumption and a few other mild geometric conditions, we show that GO-UCB achieves a cumulative regret of O(T) where T is the time horizon. At the core of GO-UCB is a carefully designed uncertainty set over parameters based on gradients that allows optimistic exploration. Synthetic and real-world experiments illustrate GO-UCB works better than Bayesian optimization approaches in high dimensional cases, even if the model is misspecified.

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

While recent preference alignment algorithms for language models have demonstrated promising results, supervised fine-tuning (SFT) remains imperative for achieving successful convergence. In this paper, we study the crucial role of SFT within the context of preference alignment, emphasizing that a minor penalty for the disfavored generation style is sufficient for preference-aligned SFT. Building on this foundation, we introduce a straightforward and innovative reference model-free monolithic odds ratio preference optimization algorithm, ORPO, eliminating the necessity for an additional preference alignment phase. We demonstrate, both empirically and theoretically, that the odds ratio is a sensible choice for contrasting favored and disfavored styles during SFT across the diverse sizes from 125M to 7B. Specifically, fine-tuning Phi-2 (2.7B), Llama-2 (7B), and Mistral (7B) with ORPO on the UltraFeedback alone surpasses the performance of state-of-the-art language models with more than 7B and 13B parameters: achieving up to 12.20% on AlpacaEval_{2.0} (Figure 1), 66.19% on IFEval (instruction-level loose, Table 6), and 7.32 in MT-Bench (Figure 12). We release code and model checkpoints for Mistral-ORPO-alpha (7B) and Mistral-ORPO-beta (7B).

Direct Preference Optimization (DPO) is a widely used offline preference optimization algorithm that reparameterizes reward functions in reinforcement learning from human feedback (RLHF) to enhance simplicity and training stability. In this work, we propose SimPO, a simpler yet more effective approach. The effectiveness of SimPO is attributed to a key design: using the average log probability of a sequence as the implicit reward. This reward formulation better aligns with model generation and eliminates the need for a reference model, making it more compute and memory efficient. Additionally, we introduce a target reward margin to the Bradley-Terry objective to encourage a larger margin between the winning and losing responses, further enhancing the algorithm's performance. We compare SimPO to DPO and its latest variants across various state-of-the-art training setups, including both base and instruction-tuned models like Mistral and Llama3. We evaluated on extensive instruction-following benchmarks, including AlpacaEval 2, MT-Bench, and the recent challenging Arena-Hard benchmark. Our results demonstrate that SimPO consistently and significantly outperforms existing approaches without substantially increasing response length. Specifically, SimPO outperforms DPO by up to 6.4 points on AlpacaEval 2 and by up to 7.5 points on Arena-Hard. Our top-performing model, built on Llama3-8B-Instruct, achieves a remarkable 44.7 length-controlled win rate on AlpacaEval 2 -- surpassing Claude 3 Opus on the leaderboard, and a 33.8 win rate on Arena-Hard -- making it the strongest 8B open-source model.

Large language model (LLM) agents have been shown effective on a wide range of tasks, and by ensembling multiple LLM agents, their performances could be further improved. Existing approaches employ a fixed set of agents to interact with each other in a static architecture, which limits their generalizability to various tasks and requires strong human prior in designing these agents. In this work, we propose to construct a strategic team of agents communicating in a dynamic interaction architecture based on the task query. Specifically, we build a framework named Dynamic LLM-Agent Network (DyLAN) for LLM-agent collaboration on complicated tasks like reasoning and code generation. DyLAN enables agents to interact for multiple rounds in a dynamic architecture with inference-time agent selection and an early-stopping mechanism to improve performance and efficiency. We further design an automatic agent team optimization algorithm based on an unsupervised metric termed Agent Importance Score, enabling the selection of best agents based on the contribution each agent makes. Empirically, we demonstrate that DyLAN performs well in both reasoning and code generation tasks with reasonable computational cost. DyLAN achieves 13.0% and 13.3% improvement on MATH and HumanEval, respectively, compared to a single execution on GPT-35-turbo. On specific subjects of MMLU, agent team optimization in DyLAN increases accuracy by up to 25.0%.

In this paper, we present a cross-entropy optimization method for hyperparameter optimization in stochastic gradient-based approaches to train deep neural networks. The value of a hyperparameter of a learning algorithm often has great impact on the performance of a model such as the convergence speed, the generalization performance metrics, etc. While in some cases the hyperparameters of a learning algorithm can be part of learning parameters, in other scenarios the hyperparameters of a stochastic optimization algorithm such as Adam [5] and its variants are either fixed as a constant or are kept changing in a monotonic way over time. We give an in-depth analysis of the presented method in the framework of expectation maximization (EM). The presented algorithm of cross-entropy optimization for hyperparameter optimization of a learning algorithm (CEHPO) can be equally applicable to other areas of optimization problems in deep learning. We hope that the presented methods can provide different perspectives and offer some insights for optimization problems in different areas of machine learning and beyond.

Hyperparameter optimization can be formulated as a bilevel optimization problem, where the optimal parameters on the training set depend on the hyperparameters. We aim to adapt regularization hyperparameters for neural networks by fitting compact approximations to the best-response function, which maps hyperparameters to optimal weights and biases. We show how to construct scalable best-response approximations for neural networks by modeling the best-response as a single network whose hidden units are gated conditionally on the regularizer. We justify this approximation by showing the exact best-response for a shallow linear network with L2-regularized Jacobian can be represented by a similar gating mechanism. We fit this model using a gradient-based hyperparameter optimization algorithm which alternates between approximating the best-response around the current hyperparameters and optimizing the hyperparameters using the approximate best-response function. Unlike other gradient-based approaches, we do not require differentiating the training loss with respect to the hyperparameters, allowing us to tune discrete hyperparameters, data augmentation hyperparameters, and dropout probabilities. Because the hyperparameters are adapted online, our approach discovers hyperparameter schedules that can outperform fixed hyperparameter values. Empirically, our approach outperforms competing hyperparameter optimization methods on large-scale deep learning problems. We call our networks, which update their own hyperparameters online during training, Self-Tuning Networks (STNs).

Finding the optimal Retrieval-Augmented Generation (RAG) configuration for a given use case can be complex and expensive. Motivated by this challenge, frameworks for RAG hyper-parameter optimization (HPO) have recently emerged, yet their effectiveness has not been rigorously benchmarked. To address this gap, we present a comprehensive study involving 5 HPO algorithms over 5 datasets from diverse domains, including a new one collected for this work on real-world product documentation. Our study explores the largest HPO search space considered to date, with two optimized evaluation metrics. Analysis of the results shows that RAG HPO can be done efficiently, either greedily or with iterative random search, and that it significantly boosts RAG performance for all datasets. For greedy HPO approaches, we show that optimizing models first is preferable to the prevalent practice of optimizing sequentially according to the RAG pipeline order.

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

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.

Aligning text-to-image (T2I) diffusion models with human preferences has emerged as a critical research challenge. While recent advances in this area have extended preference optimization techniques from large language models (LLMs) to the diffusion setting, they often struggle with limited exploration. In this work, we propose a novel and orthogonal approach to enhancing diffusion-based preference optimization. First, we introduce a stable reference model update strategy that relaxes the frozen reference model, encouraging exploration while maintaining a stable optimization anchor through reference model regularization. Second, we present a timestep-aware training strategy that mitigates the reward scale imbalance problem across timesteps. Our method can be integrated into various preference optimization algorithms. Experimental results show that our approach improves the performance of state-of-the-art methods on human preference evaluation benchmarks.

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.

During recent years the interest of optimization and machine learning communities in high-probability convergence of stochastic optimization methods has been growing. One of the main reasons for this is that high-probability complexity bounds are more accurate and less studied than in-expectation ones. However, SOTA high-probability non-asymptotic convergence results are derived under strong assumptions such as the boundedness of the gradient noise variance or of the objective's gradient itself. In this paper, we propose several algorithms with high-probability convergence results under less restrictive assumptions. In particular, we derive new high-probability convergence results under the assumption that the gradient/operator noise has bounded central alpha-th moment for alpha in (1,2] in the following setups: (i) smooth non-convex / Polyak-Lojasiewicz / convex / strongly convex / quasi-strongly convex minimization problems, (ii) Lipschitz / star-cocoercive and monotone / quasi-strongly monotone variational inequalities. These results justify the usage of the considered methods for solving problems that do not fit standard functional classes studied in stochastic optimization.

Recently, using automatic configuration tuning to improve the performance of modern database management systems (DBMSs) has attracted increasing interest from the database community. This is embodied with a number of systems featuring advanced tuning capabilities being developed. However, it remains a challenge to select the best solution for database configuration tuning, considering the large body of algorithm choices. In addition, beyond the applications on database systems, we could find more potential algorithms designed for configuration tuning. To this end, this paper provides a comprehensive evaluation of configuration tuning techniques from a broader perspective, hoping to better benefit the database community. In particular, we summarize three key modules of database configuration tuning systems and conduct extensive ablation studies using various challenging cases. Our evaluation demonstrates that the hyper-parameter optimization algorithms can be borrowed to further enhance the database configuration tuning. Moreover, we identify the best algorithm choices for different modules. Beyond the comprehensive evaluations, we offer an efficient and unified database configuration tuning benchmark via surrogates that reduces the evaluation cost to a minimum, allowing for extensive runs and analysis of new techniques.

Bilevel optimization has shown its utility across various machine learning settings, yet most algorithms in practice require second-order information, making it challenging to scale them up. Only recently, a paradigm of first-order algorithms has emerged in the theoretical literature, capable of effectively addressing bilevel optimization problems. Nevertheless, the practical efficiency of this paradigm remains unverified, particularly in the context of large language models (LLMs). This paper introduces the first scalable instantiation of this paradigm called ScaleBiO, focusing on bilevel optimization for large-scale LLM data reweighting. By combining with a recently proposed memory-efficient training technique called LISA, our novel algorithm allows the paradigm to scale to sim30B-sized LLMs on 8timesH100 GPUs, marking the first successful application of bilevel optimization under practical scenarios for large-sized LLMs. Empirically, extensive experiments on data reweighting verify the effectiveness of ScaleBiO for different-scaled models, including Llama-3-8B, Gemma-2-9B, Qwen-2-7B, and Qwen-2.5-32B, where bilevel optimization succeeds in instruction-following and math reasoning tasks, outperforming several popular baselines, including uniform sampling, influence-aware data filtering, and reference-model-based sampling methods. Theoretically, ScaleBiO ensures the optimality of the learned data weights, along with a convergence guarantee matching the conventional first-order bilevel optimization paradigm on smooth and strongly convex objectives.

In this study, we delve into an emerging optimization challenge involving a black-box objective function that can only be gauged via a ranking oracle-a situation frequently encountered in real-world scenarios, especially when the function is evaluated by human judges. Such challenge is inspired from Reinforcement Learning with Human Feedback (RLHF), an approach recently employed to enhance the performance of Large Language Models (LLMs) using human guidance. We introduce ZO-RankSGD, an innovative zeroth-order optimization algorithm designed to tackle this optimization problem, accompanied by theoretical assurances. Our algorithm utilizes a novel rank-based random estimator to determine the descent direction and guarantees convergence to a stationary point. Moreover, ZO-RankSGD is readily applicable to policy optimization problems in Reinforcement Learning (RL), particularly when only ranking oracles for the episode reward are available. Last but not least, we demonstrate the effectiveness of ZO-RankSGD in a novel application: improving the quality of images generated by a diffusion generative model with human ranking feedback. Throughout experiments, we found that ZO-RankSGD can significantly enhance the detail of generated images with only a few rounds of human feedback. Overall, our work advances the field of zeroth-order optimization by addressing the problem of optimizing functions with only ranking feedback, and offers a new and effective approach for aligning Artificial Intelligence (AI) with human intentions.

First-order optimization methods are currently the mainstream in training deep neural networks (DNNs). Optimizers like Adam incorporate limited curvature information by employing the diagonal matrix preconditioning of the stochastic gradient during the training. Despite their widespread, second-order optimization algorithms exhibit superior convergence properties compared to their first-order counterparts e.g. Adam and SGD. However, their practicality in training DNNs are still limited due to increased per-iteration computations and suboptimal accuracy compared to the first order methods. We present AdaFisher--an adaptive second-order optimizer that leverages a block-diagonal approximation to the Fisher information matrix for adaptive gradient preconditioning. AdaFisher aims to bridge the gap between enhanced convergence capabilities and computational efficiency in second-order optimization framework for training DNNs. Despite the slow pace of second-order optimizers, we showcase that AdaFisher can be reliably adopted for image classification, language modelling and stand out for its stability and robustness in hyperparameter tuning. We demonstrate that AdaFisher outperforms the SOTA optimizers in terms of both accuracy and convergence speed. Code available from https://github.com/AtlasAnalyticsLab/AdaFisher{https://github.com/AtlasAnalyticsLab/AdaFisher}

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

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

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

The alignment of Large Language Models (LLMs) is crucial for ensuring their safety and reliability in practical applications. Direct Preference Optimization (DPO) has emerged as an efficient method that directly optimizes models using preference pairs, significantly reducing resource demands. However, the effectiveness of DPO heavily depends on the data quality, which is frequently compromised by noise. In this work, we propose gamma-PO, a dynamic target margin preference optimization algorithm that adjust reward margins at the pairwise level. By introducing instance-specific margin calibration, gamma-PO strategically prioritizes high-confidence pairs (those demonstrating higher reward margins) while suppressing potential noise from ambiguous pairs. Moreover, gamma-PO is a plug-and-play method, compatible with variants of DPO that rely on reward margin between preference pairs. Across benchmarks such as AlpacaEval2 and Arena-Hard, gamma-PO achieves an average 4.4\% improvement over other baselines, setting new benchmarks for state-of-the-art performance. Additionally, gamma-PO requires minimal code changes and has a negligible impact on training efficiency, making it a robust solution for enhancing LLMs alignment. Our codes are available at https://github.com/sunjie279/gammaPO{https://github.com/sunjie279/gammaPO}.

Multimodal Large Language Models excel in various tasks, yet often struggle with modality bias, where the model tends to rely heavily on a single modality and overlook critical information in other modalities, which leads to incorrect focus and generating irrelevant responses. In this paper, we propose using the paradigm of preference optimization to solve the modality bias problem, including RLAIFVBias, a debiased preference optimization dataset, and a Noise Aware Preference Optimization algorithm. Specifically, we first construct the dataset by introducing perturbations to reduce the informational content of certain modalities, compelling the model to rely on a specific modality when generating negative responses. To address the inevitable noise in automatically constructed data, we combine the noise robust Mean Absolute Error with the Binary Cross Entropy in Direct Preference Optimization by a negative Box Cox transformation, and dynamically adjust the algorithm noise robustness based on the evaluated noise levels in the data. Extensive experiments validate our approach, demonstrating not only its effectiveness in mitigating modality bias but also its significant role in minimizing hallucinations.

LLM generated code often contains security issues. We address two key challenges in improving secure code generation. First, obtaining high quality training data covering a broad set of security issues is critical. To address this, we introduce a method for distilling a preference dataset of insecure and secure code pairs from frontier LLMs, along with a security reasoning that explains the issues and the fix. The key idea here is to make use of security knowledge sources to devise a systematic prompting strategy that ensures broad coverage. Second, aligning models to secure code requires focusing on localized regions of code. Direct preference optimization methods, like SimPO, are not designed to handle these localized differences and turn out to be ineffective. We address this with a new localized preference optimization algorithm that masks the security related tokens in both the winning (secure) and losing (insecure) responses. To prevent loss in code quality, we also add a regularizer. Evaluations show that both training on our dataset, DiSCo, and the new preference optimization algorithm, LPO, yield substantial reductions in code insecurity while also improving overall code quality. Code and dataset are available at https://github.com/StonyBrookNLP/disco-lpo.

Large Language Model-based Dense Retrieval (LLM-DR) optimizes over numerous heterogeneous fine-tuning collections from different domains. However, the discussion about its training data distribution is still minimal. Previous studies rely on empirically assigned dataset choices or sampling ratios, which inevitably leads to sub-optimal retrieval performances. In this paper, we propose a new task-level Distributionally Robust Optimization (tDRO) algorithm for LLM-DR fine-tuning, targeted at improving the universal domain generalization ability by end-to-end reweighting the data distribution of each task. The tDRO parameterizes the domain weights and updates them with scaled domain gradients. The optimized weights are then transferred to the LLM-DR fine-tuning to train more robust retrievers. Experiments show optimal improvements in large-scale retrieval benchmarks and reduce up to 30% dataset usage after applying our optimization algorithm with a series of different-sized LLM-DR models.

Direct preference optimization (DPO), a widely adopted offline preference optimization algorithm, aims to align large language models (LLMs) with human-desired behaviors using pairwise preference data. However, the winning response and the losing response within pairwise data are generated isolatedly, leading to weak correlations between them as well as suboptimal alignment performance. To address this issue, we propose an effective framework named BMC, for bridging and modeling correlations in pairwise data. Firstly, we increase the consistency and informativeness of the pairwise preference signals by targeted modifications, synthesizing a pseudo winning response through improving the losing response based on the winning response. Secondly, we identify that DPO alone is insufficient to model these correlations and capture nuanced variations. Therefore, we propose learning token-level correlations by dynamically leveraging the policy model's confidence during training. Comprehensive experiments on QA, math, and instruction-following tasks demonstrate the effectiveness of our approach, significantly surpassing competitive baselines, including DPO. Additionally, our in-depth quantitative analysis reveals the reasons behind our method's superior performance over DPO and showcases its versatility to other DPO variants.

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

Quantum computing has gained a lot of attention recently, and scientists have seen potential applications in this field using quantum computing for Cryptography and Communication to Machine Learning and Healthcare. Protein folding has been one of the most interesting areas to study, and it is also one of the biggest problems of biochemistry. Each protein folds distinctively, and the difficulty of finding its stable shape rapidly increases with an increase in the number of amino acids in the chain. A moderate protein has about 100 amino acids, and the number of combinations one needs to verify to find the stable structure is enormous. At some point, the number of these combinations will be so vast that classical computers cannot even attempt to solve them. In this paper, we examine how this problem can be solved with the help of quantum computing using two different algorithms, Variational Quantum Eigensolver (VQE) and Quantum Approximate Optimization Algorithm (QAOA), using Qiskit Nature. We compare the results of different quantum hardware and simulators and check how error mitigation affects the performance. Further, we make comparisons with SoTA algorithms and evaluate the reliability of the method.

Visual preference alignment involves training Large Vision-Language Models (LVLMs) to predict human preferences between visual inputs. This is typically achieved by using labeled datasets of chosen/rejected pairs and employing optimization algorithms like direct preference optimization (DPO). Existing visual alignment methods, primarily designed for single-image scenarios, struggle to effectively handle the complexity of multi-image tasks due to the scarcity of diverse training data and the high cost of annotating chosen/rejected pairs. We present Multi-Image Augmented Direct Preference Optimization (MIA-DPO), a visual preference alignment approach that effectively handles multi-image inputs. MIA-DPO mitigates the scarcity of diverse multi-image training data by extending single-image data with unrelated images arranged in grid collages or pic-in-pic formats, significantly reducing the costs associated with multi-image data annotations. Our observation reveals that attention values of LVLMs vary considerably across different images. We use attention values to identify and filter out rejected responses the model may have mistakenly focused on. Our attention-aware selection for constructing the chosen/rejected pairs without relying on (i) human annotation, (ii) extra data, and (iii) external models or APIs. MIA-DPO is compatible with various architectures and outperforms existing methods on five multi-image benchmarks, achieving an average performance boost of 3.0% on LLaVA-v1.5 and 4.3% on the recent InternLM-XC2.5. Moreover, MIA-DPO has a minimal effect on the model's ability to understand single images.

We introduce a novel method for solving density-based topology optimization problems: Sigmoidal Mirror descent with a Projected Latent variable (SiMPL). The SiMPL method (pronounced as ``the simple method'') optimizes a design using only first-order derivative information of the objective function. The bound constraints on the density field are enforced with the help of the (negative) Fermi--Dirac entropy, which is also used to define a non-symmetric distance function called a Bregman divergence on the set of admissible designs. This Bregman divergence leads to a simple update rule that is further simplified with the help of a so-called latent variable. Because the SiMPL method involves discretizing the latent variable, it produces a sequence of pointwise-feasible iterates, even when high-order finite elements are used in the discretization. Numerical experiments demonstrate that the method outperforms other popular first-order optimization algorithms. To outline the general applicability of the technique, we include examples with (self-load) compliance minimization and compliant mechanism optimization problems.

Reinforcement learning from human feedback plays a crucial role in aligning language models towards human preferences, traditionally represented through comparisons between pairs or sets of responses within a given context. While many studies have enhanced algorithmic techniques to optimize learning from such data, this work shifts focus to improving preference learning through a data-centric approach. Specifically, we propose enriching existing preference datasets with machine-generated rationales that explain the reasons behind choices. We develop a simple and principled framework to augment current preference learning methods with rationale information. Our comprehensive analysis highlights how rationales enhance learning efficiency. Extensive experiments reveal that rationale-enriched preference learning offers multiple advantages: it improves data efficiency, accelerates convergence to higher-performing models, and reduces verbosity bias and hallucination. Furthermore, this framework is versatile enough to integrate with various preference optimization algorithms. Overall, our findings highlight the potential of re-imagining data design for preference learning, demonstrating that even freely available machine-generated rationales can significantly boost performance across multiple dimensions. The code repository is available at https: //github.com/reds-lab/preference-learning-with-rationales

Policy-based reinforcement learning algorithms are widely used in various fields. Among them, mainstream policy optimization algorithms such as TRPO and PPO introduce importance sampling into policy iteration, which allows the reuse of historical data. However, this can also lead to a high variance of the surrogate objective and indirectly affects the stability and convergence of the algorithm. In this paper, we first derived an upper bound of the surrogate objective variance, which can grow quadratically with the increase of the surrogate objective. Next, we proposed the dropout technique to avoid the excessive increase of the surrogate objective variance caused by importance sampling. Then, we introduced a general reinforcement learning framework applicable to mainstream policy optimization methods, and applied the dropout technique to the PPO algorithm to obtain the D-PPO variant. Finally, we conduct comparative experiments between D-PPO and PPO algorithms in the Atari 2600 environment, and the results show that D-PPO achieved significant performance improvements compared to PPO, and effectively limited the excessive increase of the surrogate objective variance during training.

Adaptive sparse coding methods learn a possibly overcomplete set of basis functions, such that natural image patches can be reconstructed by linearly combining a small subset of these bases. The applicability of these methods to visual object recognition tasks has been limited because of the prohibitive cost of the optimization algorithms required to compute the sparse representation. In this work we propose a simple and efficient algorithm to learn basis functions. After training, this model also provides a fast and smooth approximator to the optimal representation, achieving even better accuracy than exact sparse coding algorithms on visual object recognition tasks.

In this paper, we propose a novel layer-adaptive weight-pruning approach for Deep Neural Networks (DNNs) that addresses the challenge of optimizing the output distortion minimization while adhering to a target pruning ratio constraint. Our approach takes into account the collective influence of all layers to design a layer-adaptive pruning scheme. We discover and utilize a very important additivity property of output distortion caused by pruning weights on multiple layers. This property enables us to formulate the pruning as a combinatorial optimization problem and efficiently solve it through dynamic programming. By decomposing the problem into sub-problems, we achieve linear time complexity, making our optimization algorithm fast and feasible to run on CPUs. Our extensive experiments demonstrate the superiority of our approach over existing methods on the ImageNet and CIFAR-10 datasets. On CIFAR-10, our method achieves remarkable improvements, outperforming others by up to 1.0% for ResNet-32, 0.5% for VGG-16, and 0.7% for DenseNet-121 in terms of top-1 accuracy. On ImageNet, we achieve up to 4.7% and 4.6% higher top-1 accuracy compared to other methods for VGG-16 and ResNet-50, respectively. These results highlight the effectiveness and practicality of our approach for enhancing DNN performance through layer-adaptive weight pruning. Code will be available on https://github.com/Akimoto-Cris/RD_VIT_PRUNE.

We propose a new variant of AMSGrad, a popular adaptive gradient based optimization algorithm widely used for training deep neural networks. Our algorithm adds prior knowledge about the sequence of consecutive mini-batch gradients and leverages its underlying structure making the gradients sequentially predictable. By exploiting the predictability and ideas from optimistic online learning, the proposed algorithm can accelerate the convergence and increase sample efficiency. After establishing a tighter upper bound under some convexity conditions on the regret, we offer a complimentary view of our algorithm which generalizes the offline and stochastic version of nonconvex optimization. In the nonconvex case, we establish a non-asymptotic convergence bound independently of the initialization. We illustrate the practical speedup on several deep learning models via numerical experiments.

Recent breakthroughs in large language models (LLMs) have fundamentally shifted recommender systems from discriminative to generative paradigms, where user behavior modeling is achieved by generating target items conditioned on historical interactions. Yet current generative recommenders still suffer from two core limitations: the lack of high-quality negative modeling and the reliance on implicit rewards. Reinforcement learning with verifiable rewards (RLVR) offers a natural solution by enabling on-policy sampling of harder negatives and grounding optimization in explicit reward signals. However, applying RLVR to generative recommenders remains non-trivial. Its unique generation space often leads to invalid or repetitive items that undermine sampling efficiency, and ranking supervision is sparse since most items receive identical zero rewards. To address these challenges, we propose Reinforced Preference Optimization for Recommendation (ReRe), a reinforcement-based paradigm tailored to LLM-based recommenders, an important direction in generative recommendation. ReRe incorporates constrained beam search to improve sampling efficiency and diversify hard negatives, while augmenting rule-based accuracy rewards with auxiliary ranking rewards for finer-grained supervision. Extensive experiments on three real-world datasets demonstrate that ReRe consistently outperforms both traditional and LLM-based recommenders in ranking performance. Further analysis shows that ReRe not only enhances performance across both base and SFT-initialized models but also generalizes robustly across different backbone families and scales. Beyond empirical gains, we systematically investigate the design space of RLVR in recommendation across generation, sampling strategy, reward modeling, and optimization algorithm, offering insights for future research.

Direct Preference Optimization (DPO) is broadly utilized for aligning Large Language Models (LLMs) with human values because of its flexibility. Despite its effectiveness, it has been observed that the capability of DPO to generate human-preferred response is limited and the results of DPO are far from resilient. To address these limitations, in this paper we propose a novel Self-Guided Direct Preference Optimization algorithm, i.e., SGDPO, which incorporates a pilot term to steer the gradient flow during the optimization process, allowing for fine-grained control over the updates of chosen and rejected rewards. We provide a detailed theoretical analysis of our proposed method and elucidate its operational mechanism. Furthermore, we conduct comprehensive experiments on various models and benchmarks. The extensive experimental results demonstrate the consistency between the empirical results and our theoretical analysis and confirm the effectiveness of our proposed approach (up to 9.19% higher score).

The phenomenon of model-wise double descent, where the test error peaks and then reduces as the model size increases, is an interesting topic that has attracted the attention of researchers due to the striking observed gap between theory and practice Belkin2018ReconcilingMM. Additionally, while double descent has been observed in various tasks and architectures, the peak of double descent can sometimes be noticeably absent or diminished, even without explicit regularization, such as weight decay and early stopping. In this paper, we investigate this intriguing phenomenon from the optimization perspective and propose a simple optimization-based explanation for why double descent sometimes occurs weakly or not at all. To the best of our knowledge, we are the first to demonstrate that many disparate factors contributing to model-wise double descent (initialization, normalization, batch size, learning rate, optimization algorithm) are unified from the viewpoint of optimization: model-wise double descent is observed if and only if the optimizer can find a sufficiently low-loss minimum. These factors directly affect the condition number of the optimization problem or the optimizer and thus affect the final minimum found by the optimizer, reducing or increasing the height of the double descent peak. We conduct a series of controlled experiments on random feature models and two-layer neural networks under various optimization settings, demonstrating this optimization-based unified view. Our results suggest the following implication: Double descent is unlikely to be a problem for real-world machine learning setups. Additionally, our results help explain the gap between weak double descent peaks in practice and strong peaks observable in carefully designed setups.

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

Profile extrusion is a continuous production process for manufacturing plastic profiles from molten polymer. Especially interesting is the design of the die, through which the melt is pressed to attain the desired shape. However, due to an inhomogeneous velocity distribution at the die exit or residual stresses inside the extrudate, the final shape of the manufactured part often deviates from the desired one. To avoid these deviations, the shape of the die can be computationally optimized, which has already been investigated in the literature using classical optimization approaches. A new approach in the field of shape optimization is the utilization of Reinforcement Learning (RL) as a learning-based optimization algorithm. RL is based on trial-and-error interactions of an agent with an environment. For each action, the agent is rewarded and informed about the subsequent state of the environment. While not necessarily superior to classical, e.g., gradient-based or evolutionary, optimization algorithms for one single problem, RL techniques are expected to perform especially well when similar optimization tasks are repeated since the agent learns a more general strategy for generating optimal shapes instead of concentrating on just one single problem. In this work, we investigate this approach by applying it to two 2D test cases. The flow-channel geometry can be modified by the RL agent using so-called Free-Form Deformation, a method where the computational mesh is embedded into a transformation spline, which is then manipulated based on the control-point positions. In particular, we investigate the impact of utilizing different agents on the training progress and the potential of wall time saving by utilizing multiple environments during training.

Learning unnormalized statistical models (e.g., energy-based models) is computationally challenging due to the complexity of handling the partition function. To eschew this complexity, noise-contrastive estimation~(NCE) has been proposed by formulating the objective as the logistic loss of the real data and the artificial noise. However, as found in previous works, NCE may perform poorly in many tasks due to its flat loss landscape and slow convergence. In this paper, we study it a direct approach for optimizing the negative log-likelihood of unnormalized models from the perspective of compositional optimization. To tackle the partition function, a noise distribution is introduced such that the log partition function can be written as a compositional function whose inner function can be estimated with stochastic samples. Hence, the objective can be optimized by stochastic compositional optimization algorithms. Despite being a simple method, we demonstrate that it is more favorable than NCE by (1) establishing a fast convergence rate and quantifying its dependence on the noise distribution through the variance of stochastic estimators; (2) developing better results for one-dimensional Gaussian mean estimation by showing our objective has a much favorable loss landscape and hence our method enjoys faster convergence; (3) demonstrating better performance on multiple applications, including density estimation, out-of-distribution detection, and real image generation.

Quantum optimization holds promise for addressing classically intractable combinatorial problems, yet a standardized framework for benchmarking its performance, particularly in terms of solution quality, computational speed, and scalability is still lacking. In this work, we introduce a comprehensive benchmarking framework designed to systematically evaluate a range of quantum optimization techniques against well-established NP-hard combinatorial problems. Our framework focuses on key problem classes, including the Multi-Dimensional Knapsack Problem (MDKP), Maximum Independent Set (MIS), Quadratic Assignment Problem (QAP), and Market Share Problem (MSP). Our study evaluates gate-based quantum approaches, including the Variational Quantum Eigensolver (VQE) and its CVaR-enhanced variant, alongside advanced quantum algorithms such as the Quantum Approximate Optimization Algorithm (QAOA) and its extensions. To address resource constraints, we incorporate qubit compression techniques like Pauli Correlation Encoding (PCE) and Quantum Random Access Optimization (QRAO). Experimental results, obtained from simulated quantum environments and classical solvers, provide key insights into feasibility, optimality gaps, and scalability. Our findings highlight both the promise and current limitations of quantum optimization, offering a structured pathway for future research and practical applications in quantum-enhanced decision-making.

With the rapid development of Large Language Models (LLMs), LLM-based agents have been widely adopted in various fields, becoming essential for autonomous decision-making and interactive tasks. However, current work typically relies on prompt design or fine-tuning strategies applied to vanilla LLMs, which often leads to limited effectiveness or suboptimal performance in complex agent-related environments. Although LLM optimization techniques can improve model performance across many general tasks, they lack specialized optimization towards critical agent functionalities such as long-term planning, dynamic environmental interaction, and complex decision-making. Although numerous recent studies have explored various strategies to optimize LLM-based agents for complex agent tasks, a systematic review summarizing and comparing these methods from a holistic perspective is still lacking. In this survey, we provide a comprehensive review of LLM-based agent optimization approaches, categorizing them into parameter-driven and parameter-free methods. We first focus on parameter-driven optimization, covering fine-tuning-based optimization, reinforcement learning-based optimization, and hybrid strategies, analyzing key aspects such as trajectory data construction, fine-tuning techniques, reward function design, and optimization algorithms. Additionally, we briefly discuss parameter-free strategies that optimize agent behavior through prompt engineering and external knowledge retrieval. Finally, we summarize the datasets and benchmarks used for evaluation and tuning, review key applications of LLM-based agents, and discuss major challenges and promising future directions. Our repository for related references is available at https://github.com/YoungDubbyDu/LLM-Agent-Optimization.

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

Adversarial attacks are carried out to reveal the vulnerability of deep neural networks. Textual adversarial attacking is challenging because text is discrete and a small perturbation can bring significant change to the original input. Word-level attacking, which can be regarded as a combinatorial optimization problem, is a well-studied class of textual attack methods. However, existing word-level attack models are far from perfect, largely because unsuitable search space reduction methods and inefficient optimization algorithms are employed. In this paper, we propose a novel attack model, which incorporates the sememe-based word substitution method and particle swarm optimization-based search algorithm to solve the two problems separately. We conduct exhaustive experiments to evaluate our attack model by attacking BiLSTM and BERT on three benchmark datasets. Experimental results demonstrate that our model consistently achieves much higher attack success rates and crafts more high-quality adversarial examples as compared to baseline methods. Also, further experiments show our model has higher transferability and can bring more robustness enhancement to victim models by adversarial training. All the code and data of this paper can be obtained on https://github.com/thunlp/SememePSO-Attack.

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

Real-time dense scene reconstruction during unstable camera motions is crucial for robotics, yet current RGB-D SLAM systems fail when cameras experience large viewpoint changes, fast motions, or sudden shaking. Classical optimization-based methods deliver high accuracy but fail with poor initialization during large motions, while learning-based approaches provide robustness but lack sufficient accuracy for dense reconstruction. We address this challenge through a combination of learning-based initialization with optimization-based refinement. Our method employs a camera pose regression network to predict metric-aware relative poses from consecutive RGB-D frames, which serve as reliable starting points for a randomized optimization algorithm that further aligns depth images with the scene geometry. Extensive experiments demonstrate promising results: our approach outperforms the best competitor on challenging benchmarks, while maintaining comparable accuracy on stable motion sequences. The system operates in real-time, showcasing that combining simple and principled techniques can achieve both robustness for unstable motions and accuracy for dense reconstruction. Project page: https://github.com/siyandong/PROFusion.

A common pipeline in learning-based control is to iteratively estimate a model of system dynamics, and apply a trajectory optimization algorithm - e.g.~iLQR - on the learned model to minimize a target cost. This paper conducts a rigorous analysis of a simplified variant of this strategy for general nonlinear systems. We analyze an algorithm which iterates between estimating local linear models of nonlinear system dynamics and performing iLQR-like policy updates. We demonstrate that this algorithm attains sample complexity polynomial in relevant problem parameters, and, by synthesizing locally stabilizing gains, overcomes exponential dependence in problem horizon. Experimental results validate the performance of our algorithm, and compare to natural deep-learning baselines.

Concept shift is a prevailing problem in natural tasks like medical image segmentation where samples usually come from different subpopulations with variant correlations between features and labels. One common type of concept shift in medical image segmentation is the "information imbalance" between label-sparse samples with few (if any) segmentation labels and label-dense samples with plentiful labeled pixels. Existing distributionally robust algorithms have focused on adaptively truncating/down-weighting the "less informative" (i.e., label-sparse in our context) samples. To exploit data features of label-sparse samples more efficiently, we propose an adaptively weighted online optimization algorithm -- AdaWAC -- to incorporate data augmentation consistency regularization in sample reweighting. Our method introduces a set of trainable weights to balance the supervised loss and unsupervised consistency regularization of each sample separately. At the saddle point of the underlying objective, the weights assign label-dense samples to the supervised loss and label-sparse samples to the unsupervised consistency regularization. We provide a convergence guarantee by recasting the optimization as online mirror descent on a saddle point problem. Our empirical results demonstrate that AdaWAC not only enhances the segmentation performance and sample efficiency but also improves the robustness to concept shift on various medical image segmentation tasks with different UNet-style backbones.

Automated model selection is often proposed to users to choose which machine learning model (or method) to apply to a given regression task. In this paper, we show that combining different regression models can yield better results than selecting a single ('best') regression model, and outline an efficient method that obtains optimally weighted convex linear combination from a heterogeneous set of regression models. More specifically, in this paper, a heuristic weight optimization, used in a preceding conference paper, is replaced by an exact optimization algorithm using convex quadratic programming. We prove convexity of the quadratic programming formulation for the straightforward formulation and for a formulation with weighted data points. The novel weight optimization is not only (more) exact but also more efficient. The methods we develop in this paper are implemented and made available via github-open source. They can be executed on commonly available hardware and offer a transparent and easy to interpret interface. The results indicate that the approach outperforms model selection methods on a range of data sets, including data sets with mixed variable type from drug discovery applications.

Practitioners commonly align large language models using pairwise preferences, i.e., given labels of the type response A is preferred to response B for a given input. Perhaps less commonly, methods have also been developed for binary feedback, i.e. training models given labels of type response A is good or bad. We show how an existing performant binary feedback method, the Cringe Loss (Adolphs et al., 2022), can be generalized to the pairwise preference setting using a simple soft margin extension. Pairwise Cringe Loss is straightforward to implement and efficient to train, and we find it outperforms state-of-the-art preference optimization algorithms such as PPO and DPO on the AlpacaFarm benchmark.

Empathetic response generation is a desirable aspect of conversational agents, crucial for facilitating engaging and emotionally intelligent multi-turn conversations between humans and machines. Leveraging large language models for this task has shown promising results, yet challenges persist in ensuring both the empathetic quality of the responses and retention of the generalization performance of the models. We propose a novel approach where we construct theory-driven preference datasets based on emotion grounding and use them to align LLMs with preference optimization algorithms to address these challenges. To evaluate empathetic response generation, we employ the EmpatheticDialogues dataset, assessing empathy with the diff-Epitome and BERTscore metrics and with multi-dimensional human evaluation. Additionally, we measure diversity and emotional valence using feature-based methods. We also evaluate the impact of training on the generalization performance using the MMLU benchmark and tasks from the Open LLM Leaderboard. The results show that LLMs can be aligned for empathetic response generation by preference optimization while retaining their general performance and that emotion grounding can guide preference dataset creation. We make all datasets, source code, and models publicly available. https://github.com/justtherightsize/empo

Training neural networks requires optimizing a loss function that may be highly irregular, and in particular neither convex nor smooth. Popular training algorithms are based on stochastic gradient descent with momentum (SGDM), for which classical analysis applies only if the loss is either convex or smooth. We show that a very small modification to SGDM closes this gap: simply scale the update at each time point by an exponentially distributed random scalar. The resulting algorithm achieves optimal convergence guarantees. Intriguingly, this result is not derived by a specific analysis of SGDM: instead, it falls naturally out of a more general framework for converting online convex optimization algorithms to non-convex optimization algorithms.