Daily Papers

Large language models (LLMs) are trained on massive datasets that may include private or copyrighted content. Due to growing privacy and ownership concerns, data owners may request the removal of their data from trained models. Machine unlearning provides a practical solution by removing the influence of specific data without full retraining. However, most existing methods still suffer from over-unlearning due to the lack of a principled mechanism to regulate the forgetting boundary, leading to unnecessary utility degradation and heightened privacy and robustness risks. In this work, we propose EGUP (Entanglement-Guided Unlearning with Proxy Constraint), a novel framework that leverages entanglement and proxy constraint to guide the unlearning process while mitigating over-unlearning. Within each iteration, EGUP employs inter-sample entanglement to adaptively reweight the unlearning strength, assigning greater unlearning efforts to forget samples that are semantically closer to retained knowledge. Across iterations, EGUP leverages intra-sample entanglement to track the representation shift of each forget sample and dynamically adjust its unlearning effort. In addition, we incorporate a proxy constraint that approximates the model's expected outputs after unlearning, forming a reference boundary that softly regularizes the unlearning process. EGUP is compatible with existing gradient-based objectives and serves as a plug-and-play enhancement. We evaluate EGUP on the TOFU and MUSE benchmarks, demonstrating consistent improvements in the unlearning-utility trade-off across multiple LLMs. Moreover, EGUP achieves performance close to the retrained model while remaining scalable and robust.

A fine-grained data recipe is crucial for pre-training large language models, as it can significantly enhance training efficiency and model performance. One important ingredient in the recipe is to select samples based on scores produced by defined rules, LLM judgment, or statistical information in embeddings, which can be roughly categorized into quality and diversity metrics. Due to the high computational cost when applied to trillion-scale token pre-training datasets such as FineWeb and DCLM, these two or more types of metrics are rarely considered jointly in a single selection process. However, in our empirical study, selecting samples based on quality metrics exhibit severe diminishing returns during long-term pre-training, while selecting on diversity metrics removes too many valuable high-quality samples, both of which limit pre-trained LLMs' capabilities. Therefore, we introduce DATAMASK, a novel and efficient joint learning framework designed for large-scale pre-training data selection that can simultaneously optimize multiple types of metrics in a unified process, with this study focusing specifically on quality and diversity metrics. DATAMASK approaches the selection process as a mask learning problem, involving iterative sampling of data masks, computation of policy gradients based on predefined objectives with sampled masks, and updating of mask sampling logits. Through policy gradient-based optimization and various acceleration enhancements, it significantly reduces selection time by 98.9% compared to greedy algorithm, enabling our study to explore joint learning within trillion-scale tokens. With DATAMASK, we select a subset of about 10% from the 15 trillion-token FineWeb dataset, termed FineWeb-Mask. Evaluated across 12 diverse tasks, we achieves significant improvements of 3.2% on a 1.5B dense model and 1.9% on a 7B MoE model.

Many modern deep learning applications require balancing multiple objectives that are often conflicting. Examples include multi-task learning, fairness-aware learning, and the alignment of Large Language Models (LLMs). This leads to multi-objective deep learning, which tries to find optimal trade-offs or Pareto-optimal solutions by adapting mathematical principles from the field of Multi-Objective Optimization (MOO). However, directly applying gradient-based MOO techniques to deep neural networks presents unique challenges, including high computational costs, optimization instability, and the difficulty of effectively incorporating user preferences. This paper provides a comprehensive survey of gradient-based techniques for multi-objective deep learning. We systematically categorize existing algorithms based on their outputs: (i) methods that find a single, well-balanced solution, (ii) methods that generate a finite set of diverse Pareto-optimal solutions, and (iii) methods that learn a continuous Pareto set of solutions. In addition to this taxonomy, the survey covers theoretical analyses, key applications, practical resources, and highlights open challenges and promising directions for future research. A comprehensive list of multi-objective deep learning algorithms is available at https://github.com/Baijiong-Lin/Awesome-Multi-Objective-Deep-Learning.

Reinforcement Learning from Human Feedback (RLHF) has become the predominant approach for language model (LM) alignment. At its core, RLHF uses a margin-based loss for preference optimization, specifying ideal LM behavior only by the difference between preferred and dispreferred responses. In this paper, we identify a common pitfall of margin-based methods -- the under-specification of ideal LM behavior on preferred and dispreferred responses individually, which leads to two unintended consequences as the margin increases: (1) The probability of dispreferred (e.g., unsafe) responses may increase, resulting in potential safety alignment failures. (2) The probability of preferred responses may decrease, even when those responses are ideal. We demystify the reasons behind these problematic behaviors: margin-based losses couple the change in the preferred probability to the gradient of the dispreferred one, and vice versa, often preventing the preferred probability from increasing while the dispreferred one decreases, and thus causing a synchronized increase or decrease in both probabilities. We term this effect, inherent in margin-based objectives, gradient entanglement. Formally, we derive conditions for general margin-based alignment objectives under which gradient entanglement becomes concerning: the inner product of the gradients of preferred and dispreferred log-probabilities is large relative to the individual gradient norms. We theoretically investigate why such inner products can be large when aligning language models and empirically validate our findings. Empirical implications of our framework extend to explaining important differences in the training dynamics of various preference optimization algorithms, and suggesting potential algorithm designs to mitigate the under-specification issue of margin-based methods and thereby improving language model alignment.

This work considers gradient-based mesh optimization, where we iteratively optimize for a 3D surface mesh by representing it as the isosurface of a scalar field, an increasingly common paradigm in applications including photogrammetry, generative modeling, and inverse physics. Existing implementations adapt classic isosurface extraction algorithms like Marching Cubes or Dual Contouring; these techniques were designed to extract meshes from fixed, known fields, and in the optimization setting they lack the degrees of freedom to represent high-quality feature-preserving meshes, or suffer from numerical instabilities. We introduce FlexiCubes, an isosurface representation specifically designed for optimizing an unknown mesh with respect to geometric, visual, or even physical objectives. Our main insight is to introduce additional carefully-chosen parameters into the representation, which allow local flexible adjustments to the extracted mesh geometry and connectivity. These parameters are updated along with the underlying scalar field via automatic differentiation when optimizing for a downstream task. We base our extraction scheme on Dual Marching Cubes for improved topological properties, and present extensions to optionally generate tetrahedral and hierarchically-adaptive meshes. Extensive experiments validate FlexiCubes on both synthetic benchmarks and real-world applications, showing that it offers significant improvements in mesh quality and geometric fidelity.

We propose a margin-based loss for vision-language model pretraining that encourages gradient-based explanations that are consistent with region-level annotations. We refer to this objective as Attention Mask Consistency (AMC) and demonstrate that it produces superior visual grounding performance compared to models that rely instead on region-level annotations for explicitly training an object detector such as Faster R-CNN. AMC works by encouraging gradient-based explanation masks that focus their attention scores mostly within annotated regions of interest for images that contain such annotations. Particularly, a model trained with AMC on top of standard vision-language modeling objectives obtains a state-of-the-art accuracy of 86.59% in the Flickr30k visual grounding benchmark, an absolute improvement of 5.48% when compared to the best previous model. Our approach also performs exceedingly well on established benchmarks for referring expression comprehension and offers the added benefit by design of gradient-based explanations that better align with human annotations.

Retrieval-Augmented Generation (RAG) systems enhance Large Language Models (LLMs) by retrieving relevant documents from external corpora before generating responses. This approach significantly expands LLM capabilities by leveraging vast, up-to-date external knowledge. However, this reliance on external knowledge makes RAG systems vulnerable to corpus poisoning attacks that manipulate generated outputs via poisoned document injection. Existing poisoning attack strategies typically treat the retrieval and generation stages as disjointed, limiting their effectiveness. We propose Joint-GCG, the first framework to unify gradient-based attacks across both retriever and generator models through three innovations: (1) Cross-Vocabulary Projection for aligning embedding spaces, (2) Gradient Tokenization Alignment for synchronizing token-level gradient signals, and (3) Adaptive Weighted Fusion for dynamically balancing attacking objectives. Evaluations demonstrate that Joint-GCG achieves at most 25% and an average of 5% higher attack success rate than previous methods across multiple retrievers and generators. While optimized under a white-box assumption, the generated poisons show unprecedented transferability to unseen models. Joint-GCG's innovative unification of gradient-based attacks across retrieval and generation stages fundamentally reshapes our understanding of vulnerabilities within RAG systems. Our code is available at https://github.com/NicerWang/Joint-GCG.

At present, the mechanisms of in-context learning in Transformers are not well understood and remain mostly an intuition. In this paper, we suggest that training Transformers on auto-regressive objectives is closely related to gradient-based meta-learning formulations. We start by providing a simple weight construction that shows the equivalence of data transformations induced by 1) a single linear self-attention layer and by 2) gradient-descent (GD) on a regression loss. Motivated by that construction, we show empirically that when training self-attention-only Transformers on simple regression tasks either the models learned by GD and Transformers show great similarity or, remarkably, the weights found by optimization match the construction. Thus we show how trained Transformers become mesa-optimizers i.e. learn models by gradient descent in their forward pass. This allows us, at least in the domain of regression problems, to mechanistically understand the inner workings of in-context learning in optimized Transformers. Building on this insight, we furthermore identify how Transformers surpass the performance of plain gradient descent by learning an iterative curvature correction and learn linear models on deep data representations to solve non-linear regression tasks. Finally, we discuss intriguing parallels to a mechanism identified to be crucial for in-context learning termed induction-head (Olsson et al., 2022) and show how it could be understood as a specific case of in-context learning by gradient descent learning within Transformers. Code to reproduce the experiments can be found at https://github.com/google-research/self-organising-systems/tree/master/transformers_learn_icl_by_gd .

Optimizing multiple competing black-box objectives is a challenging problem in many fields, including science, engineering, and machine learning. Multi-objective Bayesian optimization (MOBO) is a sample-efficient approach for identifying the optimal trade-offs between the objectives. However, many existing methods perform poorly when the observations are corrupted by noise. We propose a novel acquisition function, NEHVI, that overcomes this important practical limitation by applying a Bayesian treatment to the popular expected hypervolume improvement (EHVI) criterion and integrating over this uncertainty in the Pareto frontier. We argue that, even in the noiseless setting, generating multiple candidates in parallel is an incarnation of EHVI with uncertainty in the Pareto frontier and therefore can be addressed using the same underlying technique. Through this lens, we derive a natural parallel variant, qNEHVI, that reduces computational complexity of parallel EHVI from exponential to polynomial with respect to the batch size. qNEHVI is one-step Bayes-optimal for hypervolume maximization in both noisy and noiseless environments, and we show that it can be optimized effectively with gradient-based methods via sample average approximation. Empirically, we demonstrate not only that qNEHVI is substantially more robust to observation noise than existing MOBO approaches, but also that it achieves state-of-the-art optimization performance and competitive wall-times in large-batch environments.

Existing training-time safety alignment techniques for large language models (LLMs) remain vulnerable to jailbreak attacks. Direct preference optimization (DPO), a widely deployed alignment method, exhibits limitations in both experimental and theoretical contexts as its loss function proves suboptimal for refusal learning. Through gradient-based analysis, we identify these shortcomings and propose an improved safety alignment that disentangles DPO objectives into two components: (1) robust refusal training, which encourages refusal even when partial unsafe generations are produced, and (2) targeted unlearning of harmful knowledge. This approach significantly increases LLM robustness against a wide range of jailbreak attacks, including prefilling, suffix, and multi-turn attacks across both in-distribution and out-of-distribution scenarios. Furthermore, we introduce a method to emphasize critical refusal tokens by incorporating a reward-based token-level weighting mechanism for refusal learning, which further improves the robustness against adversarial exploits. Our research also suggests that robustness to jailbreak attacks is correlated with token distribution shifts in the training process and internal representations of refusal and harmful tokens, offering valuable directions for future research in LLM safety alignment. The code is available at https://github.com/wicai24/DOOR-Alignment

Recently, a series of papers proposed deep learning-based approaches to sample from unnormalized target densities using controlled diffusion processes. In this work, we identify these approaches as special cases of the Schr\"odinger bridge problem, seeking the most likely stochastic evolution between a given prior distribution and the specified target. We further generalize this framework by introducing a variational formulation based on divergences between path space measures of time-reversed diffusion processes. This abstract perspective leads to practical losses that can be optimized by gradient-based algorithms and includes previous objectives as special cases. At the same time, it allows us to consider divergences other than the reverse Kullback-Leibler divergence that is known to suffer from mode collapse. In particular, we propose the so-called log-variance loss, which exhibits favorable numerical properties and leads to significantly improved performance across all considered approaches.

The widespread use of Text-to-Image (T2I) models in content generation requires careful examination of their safety, including their robustness to adversarial attacks. Despite extensive research on adversarial attacks, the reasons for their effectiveness remain underexplored. This paper presents an empirical study on adversarial attacks against T2I models, focusing on analyzing factors associated with attack success rates (ASR). We introduce a new attack objective - entity swapping using adversarial suffixes and two gradient-based attack algorithms. Human and automatic evaluations reveal the asymmetric nature of ASRs on entity swap: for example, it is easier to replace "human" with "robot" in the prompt "a human dancing in the rain." with an adversarial suffix, but the reverse replacement is significantly harder. We further propose probing metrics to establish indicative signals from the model's beliefs to the adversarial ASR. We identify conditions that result in a success probability of 60% for adversarial attacks and others where this likelihood drops below 5%.

Neural link predictors are immensely useful for identifying missing edges in large scale Knowledge Graphs. However, it is still not clear how to use these models for answering more complex queries that arise in a number of domains, such as queries using logical conjunctions (land), disjunctions (lor) and existential quantifiers (exists), while accounting for missing edges. In this work, we propose a framework for efficiently answering complex queries on incomplete Knowledge Graphs. We translate each query into an end-to-end differentiable objective, where the truth value of each atom is computed by a pre-trained neural link predictor. We then analyse two solutions to the optimisation problem, including gradient-based and combinatorial search. In our experiments, the proposed approach produces more accurate results than state-of-the-art methods -- black-box neural models trained on millions of generated queries -- without the need of training on a large and diverse set of complex queries. Using orders of magnitude less training data, we obtain relative improvements ranging from 8% up to 40% in Hits@3 across different knowledge graphs containing factual information. Finally, we demonstrate that it is possible to explain the outcome of our model in terms of the intermediate solutions identified for each of the complex query atoms. All our source code and datasets are available online, at https://github.com/uclnlp/cqd.

Large Reasoning Models (LRMs) embed private or copyrighted information not only in their final answers but also throughout multi-step chain-of-thought (CoT) traces, making reliable unlearning far more demanding than in standard LLMs. We introduce Reasoning-TOFU (R-TOFU), the first benchmark tailored to this setting. R-TOFU augments existing unlearning tasks with realistic CoT annotations and provides step-wise metrics that expose residual knowledge invisible to answer-level checks. Using R-TOFU, we carry out a comprehensive comparison of gradient-based and preference-optimization baselines and show that conventional answer-only objectives leave substantial forget traces in reasoning. We further propose Reasoned IDK, a preference-optimization variant that preserves coherent yet inconclusive reasoning, achieving a stronger balance between forgetting efficacy and model utility than earlier refusal styles. Finally, we identify a failure mode: decoding variants such as ZeroThink and LessThink can still reveal forgotten content despite seemingly successful unlearning, emphasizing the need to evaluate models under diverse decoding settings. Together, the benchmark, analysis, and new baseline establish a systematic foundation for studying and improving unlearning in LRMs while preserving their reasoning capabilities.

Transferable backdoors pose a severe threat to the Pre-trained Language Models (PLMs) supply chain, yet defensive research remains nascent, primarily relying on detecting anomalies in the output feature space. We identify a critical flaw that fine-tuning on downstream tasks inevitably modifies model parameters, shifting the output distribution and rendering pre-computed defense ineffective. To address this, we propose Patronus, a novel framework that use input-side invariance of triggers against parameter shifts. To overcome the convergence challenges of discrete text optimization, Patronus introduces a multi-trigger contrastive search algorithm that effectively bridges gradient-based optimization with contrastive learning objectives. Furthermore, we employ a dual-stage mitigation strategy combining real-time input monitoring with model purification via adversarial training. Extensive experiments across 15 PLMs and 10 tasks demonstrate that Patronus achieves geq98.7% backdoor detection recall and reduce attack success rates to clean settings, significantly outperforming all state-of-the-art baselines in all settings. Code is available at https://github.com/zth855/Patronus.

Recent years have seen considerable progress in the continual training of deep neural networks, predominantly thanks to approaches that add replay or regularization terms to the loss function to approximate the joint loss over all tasks so far. However, we show that even with a perfect approximation to the joint loss, these approaches still suffer from temporary but substantial forgetting when starting to train on a new task. Motivated by this 'stability gap', we propose that continual learning strategies should focus not only on the optimization objective, but also on the way this objective is optimized. While there is some continual learning work that alters the optimization trajectory (e.g., using gradient projection techniques), this line of research is positioned as alternative to improving the optimization objective, while we argue it should be complementary. To evaluate the merits of our proposition, we plan to combine replay-approximated joint objectives with gradient projection-based optimization routines to test whether the addition of the latter provides benefits in terms of (1) alleviating the stability gap, (2) increasing the learning efficiency and (3) improving the final learning outcome.

Model-based reinforcement learning (MBRL) is a sample efficient technique to obtain control policies, yet unavoidable modeling errors often lead performance deterioration. The model in MBRL is often solely fitted to reconstruct dynamics, state observations in particular, while the impact of model error on the policy is not captured by the training objective. This leads to a mismatch between the intended goal of MBRL, enabling good policy and value learning, and the target of the loss function employed in practice, future state prediction. Naive intuition would suggest that value-aware model learning would fix this problem and, indeed, several solutions to this objective mismatch problem have been proposed based on theoretical analysis. However, they tend to be inferior in practice to commonly used maximum likelihood (MLE) based approaches. In this paper we propose the Value-gradient weighted Model Learning (VaGraM), a novel method for value-aware model learning which improves the performance of MBRL in challenging settings, such as small model capacity and the presence of distracting state dimensions. We analyze both MLE and value-aware approaches and demonstrate how they fail to account for exploration and the behavior of function approximation when learning value-aware models and highlight the additional goals that must be met to stabilize optimization in the deep learning setting. We verify our analysis by showing that our loss function is able to achieve high returns on the Mujoco benchmark suite while being more robust than maximum likelihood based approaches.

Although Contrastive Language-Image Pre-training (CLIP) exhibits strong performance across diverse vision tasks, its application to person representation learning faces two critical challenges: (i) the scarcity of large-scale annotated vision-language data focused on person-centric images, and (ii) the inherent limitations of global contrastive learning, which struggles to maintain discriminative local features crucial for fine-grained matching while remaining vulnerable to noisy text tokens. This work advances CLIP for person representation learning through synergistic improvements in data curation and model architecture. First, we develop a noise-resistant data construction pipeline that leverages the in-context learning capabilities of MLLMs to automatically filter and caption web-sourced images. This yields WebPerson, a large-scale dataset of 5M high-quality person-centric image-text pairs. Second, we introduce the GA-DMS (Gradient-Attention Guided Dual-Masking Synergetic) framework, which improves cross-modal alignment by adaptively masking noisy textual tokens based on the gradient-attention similarity score. Additionally, we incorporate masked token prediction objectives that compel the model to predict informative text tokens, enhancing fine-grained semantic representation learning. Extensive experiments show that GA-DMS achieves state-of-the-art performance across multiple benchmarks.

Recent advances in large language models (LLMs) have opened new opportunities for recommender systems by enabling rich semantic understanding and reasoning about user interests and item attributes. However, as privacy regulations tighten, incorporating user data into LLM-based recommendation (LLMRec) introduces significant privacy risks, making unlearning algorithms increasingly crucial for practical deployment. Despite growing interest in LLMRec unlearning, most existing approaches formulate unlearning as a weighted combination of forgetting and retaining objectives while updating model parameters in a uniform manner. Such formulations inevitably induce gradient conflicts between the two objectives, leading to unstable optimization and resulting in either ineffective unlearning or severe degradation of model utility. Moreover, the unlearning procedure remains largely black-box, undermining its transparency and trustworthiness. To tackle these challenges, we propose CURE, a circuit-aware unlearning framework that disentangles model components into functionally distinct subsets and selectively updates them. Here, a circuit refers to a computational subgraph that is causally responsible for task-specific behaviors. Specifically, we extract the core circuits underlying item recommendation and analyze how individual modules within these circuits contribute to the forget and retain objectives. Based on this analysis, these modules are categorized into forget-specific, retain-specific, and task-shared groups, each subject to function-specific update rules to mitigate gradient conflicts during unlearning. Experiments on real-world datasets show that our approach achieves more effective unlearning than existing baselines.

Generating graph-structured data requires learning the underlying distribution of graphs. Yet, this is a challenging problem, and the previous graph generative methods either fail to capture the permutation-invariance property of graphs or cannot sufficiently model the complex dependency between nodes and edges, which is crucial for generating real-world graphs such as molecules. To overcome such limitations, we propose a novel score-based generative model for graphs with a continuous-time framework. Specifically, we propose a new graph diffusion process that models the joint distribution of the nodes and edges through a system of stochastic differential equations (SDEs). Then, we derive novel score matching objectives tailored for the proposed diffusion process to estimate the gradient of the joint log-density with respect to each component, and introduce a new solver for the system of SDEs to efficiently sample from the reverse diffusion process. We validate our graph generation method on diverse datasets, on which it either achieves significantly superior or competitive performance to the baselines. Further analysis shows that our method is able to generate molecules that lie close to the training distribution yet do not violate the chemical valency rule, demonstrating the effectiveness of the system of SDEs in modeling the node-edge relationships. Our code is available at https://github.com/harryjo97/GDSS.

Cross-entropy (CE) training provides dense and scalable supervision for language models, but it optimizes next-token prediction under teacher forcing rather than sequence-level behavior under model rollouts. We introduce a feature-matching objective for language-model fine-tuning that targets sequence-level statistics of the completion distribution, providing dense semantic feedback without requiring a task-specific verifier or preference model. To optimize this objective efficiently, we propose energy-based fine-tuning (EBFT), which uses strided block-parallel sampling to generate multiple rollouts from nested prefixes concurrently, batches feature extraction over these rollouts, and uses the resulting embeddings to perform an on-policy policy-gradient update. We present a theoretical perspective connecting EBFT to KL-regularized feature-matching and energy-based modeling. Empirically, across Q&A coding, unstructured coding, and translation, EBFT matches RLVR and outperforms SFT on downstream accuracy while achieving a lower validation cross-entropy than both methods.

Adversarial training is exploited to develop a robust Deep Neural Network (DNN) model against the malicious altered data. These attacks may have catastrophic effects on DNN models but are indistinguishable for a human being. For example, an external attack can modify an image adding noises invisible for a human eye, but a DNN model misclassified the image. A key objective for developing robust DNN models is to use a learning algorithm that is fast but can also give model that is robust against different types of adversarial attacks. Especially for adversarial training, enormously long training times are needed for obtaining high accuracy under many different types of adversarial samples generated using different adversarial attack techniques. This paper aims at accelerating the adversarial training to enable fast development of robust DNN models against adversarial attacks. The general method for improving the training performance is the hyperparameters fine-tuning, where the learning rate is one of the most crucial hyperparameters. By modifying its shape (the value over time) and value during the training, we can obtain a model robust to adversarial attacks faster than standard training. First, we conduct experiments on two different datasets (CIFAR10, CIFAR100), exploring various techniques. Then, this analysis is leveraged to develop a novel fast training methodology, AccelAT, which automatically adjusts the learning rate for different epochs based on the accuracy gradient. The experiments show comparable results with the related works, and in several experiments, the adversarial training of DNNs using our AccelAT framework is conducted up to 2 times faster than the existing techniques. Thus, our findings boost the speed of adversarial training in an era in which security and performance are fundamental optimization objectives in DNN-based applications.

Unrestricted adversarial attacks present a serious threat to deep learning models and adversarial defense techniques. They pose severe security problems for deep learning applications because they can effectively bypass defense mechanisms. However, previous attack methods often directly inject Projected Gradient Descent (PGD) gradients into the sampling of generative models, which are not theoretically provable and thus generate unrealistic examples by incorporating adversarial objectives, especially for GAN-based methods on large-scale datasets like ImageNet. In this paper, we propose a new method, called AdvDiff, to generate unrestricted adversarial examples with diffusion models. We design two novel adversarial guidance techniques to conduct adversarial sampling in the reverse generation process of diffusion models. These two techniques are effective and stable in generating high-quality, realistic adversarial examples by integrating gradients of the target classifier interpretably. Experimental results on MNIST and ImageNet datasets demonstrate that AdvDiff is effective in generating unrestricted adversarial examples, which outperforms state-of-the-art unrestricted adversarial attack methods in terms of attack performance and generation quality.

Quantifying exhaled CO2 from free-roaming cattle is both a direct indicator of rumen metabolic state and a prerequisite for farm-scale carbon accounting, yet no existing system can deliver continuous, spatially resolved measurements without physical confinement or contact. We present TRACE (Thermal Recognition Attentive-Framework for CO2 Emissions from Livestock), the first unified framework to jointly address per-frame CO2 plume segmentation and clip-level emission flux classification from mid-wave infrared (MWIR) thermal video. TRACE contributes three domain-specific advances: a Thermal Gas-Aware Attention (TGAA) encoder that incorporates per-pixel gas intensity as a spatial supervisory signal to direct self-attention toward high-emission regions at each encoder stage; an Attention-based Temporal Fusion (ATF) module that captures breath-cycle dynamics through structured cross-frame attention for sequence-level flux classification; and a four-stage progressive training curriculum that couples both objectives while preventing gradient interference. Benchmarked against fifteen state-of-the-art models on the CO2 Farm Thermal Gas Dataset, TRACE achieves an mIoU of 0.998 and the best result on every segmentation and classification metric simultaneously, outperforming domain-specific gas segmenters with several times more parameters and surpassing all baselines in flux classification. Ablation studies confirm that each component is individually essential: gas-conditioned attention alone determines precise plume boundary localization, and temporal reasoning is indispensable for flux-level discrimination. TRACE establishes a practical path toward non-invasive, continuous, per-animal CO2 monitoring from overhead thermal cameras at commercial scale. Codes are available at https://github.com/taminulislam/trace.

Recent representation learning approaches enhance neural topic models by optimizing the weighted linear combination of the evidence lower bound (ELBO) of the log-likelihood and the contrastive learning objective that contrasts pairs of input documents. However, document-level contrastive learning might capture low-level mutual information, such as word ratio, which disturbs topic modeling. Moreover, there is a potential conflict between the ELBO loss that memorizes input details for better reconstruction quality, and the contrastive loss which attempts to learn topic representations that generalize among input documents. To address these issues, we first introduce a novel contrastive learning method oriented towards sets of topic vectors to capture useful semantics that are shared among a set of input documents. Secondly, we explicitly cast contrastive topic modeling as a gradient-based multi-objective optimization problem, with the goal of achieving a Pareto stationary solution that balances the trade-off between the ELBO and the contrastive objective. Extensive experiments demonstrate that our framework consistently produces higher-performing neural topic models in terms of topic coherence, topic diversity, and downstream performance.

Recent developments in Direct Preference Optimization (DPO) allow large language models (LLMs) to function as implicit ranking models by maximizing the margin between preferred and non-preferred responses. In practice, user feedback on such lists typically involves identifying a few relevant items in context rather than providing detailed pairwise comparisons for every possible item pair. Moreover, many complex information retrieval tasks, such as conversational agents and summarization systems, critically depend on ranking the highest-quality outputs at the top, emphasizing the need to support natural and flexible forms of user feedback. To address the challenge of limited and sparse pairwise feedback in the in-context setting, we propose an In-context Ranking Preference Optimization (IRPO) framework that directly optimizes LLMs based on ranking lists constructed during inference. To further capture flexible forms of feedback, IRPO extends the DPO objective by incorporating both the relevance of items and their positions in the list. Modeling these aspects jointly is non-trivial, as ranking metrics are inherently discrete and non-differentiable, making direct optimization difficult. To overcome this, IRPO introduces a differentiable objective based on positional aggregation of pairwise item preferences, enabling effective gradient-based optimization of discrete ranking metrics. We further provide theoretical insights showing that IRPO (i) automatically emphasizes items with greater disagreement between the model and the reference ranking, and (ii) links its gradient to an importance sampling estimator, yielding an unbiased estimator with reduced variance. Empirical results show IRPO outperforms standard DPO approaches in ranking performance, highlighting its effectiveness in aligning LLMs with direct in-context ranking preferences.

Multi-modal retrieval augmented generation (M-RAG) is instrumental for inhibiting hallucinations in large multi-modal models (LMMs) through the use of a factual knowledge base (KB). However, M-RAG introduces new attack vectors for adversaries that aim to disrupt the system by injecting malicious entries into the KB. In this paper, we present the first poisoning attack against M-RAG targeting visual document retrieval applications where the KB contains images of document pages. We propose two attacks, each of which require injecting only a single adversarial image into the KB. Firstly, we propose a universal attack that, for any potential user query, influences the response to cause a denial-of-service (DoS) in the M-RAG system. Secondly, we present a targeted attack against one or a group of user queries, with the goal of spreading targeted misinformation. For both attacks, we use a multi-objective gradient-based adversarial approach to craft the injected image while optimizing for both retrieval and generation. We evaluate our attacks against several visual document retrieval datasets, a diverse set of state-of-the-art retrievers (embedding models) and generators (LMMs), demonstrating the attack effectiveness in both the universal and targeted settings. We additionally present results including commonly used defenses, various attack hyper-parameter settings, ablations, and attack transferability.

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

In multilingual settings, non-Latin scripts and low-resource languages are usually disadvantaged in terms of language models' utility, efficiency, and cost. Specifically, previous studies have reported multiple modeling biases that the current tokenization algorithms introduce to non-Latin script languages, the main one being over-segmentation. In this work, we propose MAGNET; multilingual adaptive gradient-based tokenization to reduce over-segmentation via adaptive gradient-based subword tokenization. MAGNET learns to predict segment boundaries between byte tokens in a sequence via sub-modules within the model, which act as internal boundary predictors (tokenizers). Previous gradient-based tokenization methods aimed for uniform compression across sequences by integrating a single boundary predictor during training and optimizing it end-to-end through stochastic reparameterization alongside the next token prediction objective. However, this approach still results in over-segmentation for non-Latin script languages in multilingual settings. In contrast, MAGNET offers a customizable architecture where byte-level sequences are routed through language-script-specific predictors, each optimized for its respective language script. This modularity enforces equitable segmentation granularity across different language scripts compared to previous methods. Through extensive experiments, we demonstrate that in addition to reducing segmentation disparities, MAGNET also enables faster language modelling and improves downstream utility.

Safety alignment of Large Language Models (LLMs) can be compromised with manual jailbreak attacks and (automatic) adversarial attacks. Recent studies suggest that defending against these attacks is possible: adversarial attacks generate unlimited but unreadable gibberish prompts, detectable by perplexity-based filters; manual jailbreak attacks craft readable prompts, but their limited number due to the necessity of human creativity allows for easy blocking. In this paper, we show that these solutions may be too optimistic. We introduce AutoDAN, an interpretable, gradient-based adversarial attack that merges the strengths of both attack types. Guided by the dual goals of jailbreak and readability, AutoDAN optimizes and generates tokens one by one from left to right, resulting in readable prompts that bypass perplexity filters while maintaining high attack success rates. Notably, these prompts, generated from scratch using gradients, are interpretable and diverse, with emerging strategies commonly seen in manual jailbreak attacks. They also generalize to unforeseen harmful behaviors and transfer to black-box LLMs better than their unreadable counterparts when using limited training data or a single proxy model. Furthermore, we show the versatility of AutoDAN by automatically leaking system prompts using a customized objective. Our work offers a new way to red-team LLMs and understand jailbreak mechanisms via interpretability.

World models paired with model predictive control (MPC) can be trained offline on large-scale datasets of expert trajectories and enable generalization to a wide range of planning tasks at inference time. Compared to traditional MPC procedures, which rely on slow search algorithms or on iteratively solving optimization problems exactly, gradient-based planning offers a computationally efficient alternative. However, the performance of gradient-based planning has thus far lagged behind that of other approaches. In this paper, we propose improved methods for training world models that enable efficient gradient-based planning. We begin with the observation that although a world model is trained on a next-state prediction objective, it is used at test-time to instead estimate a sequence of actions. The goal of our work is to close this train-test gap. To that end, we propose train-time data synthesis techniques that enable significantly improved gradient-based planning with existing world models. At test time, our approach outperforms or matches the classical gradient-free cross-entropy method (CEM) across a variety of object manipulation and navigation tasks in 10% of the time budget.

This paper proposes a new optimization algorithm called Entropy-SGD for training deep neural networks that is motivated by the local geometry of the energy landscape. Local extrema with low generalization error have a large proportion of almost-zero eigenvalues in the Hessian with very few positive or negative eigenvalues. We leverage upon this observation to construct a local-entropy-based objective function that favors well-generalizable solutions lying in large flat regions of the energy landscape, while avoiding poorly-generalizable solutions located in the sharp valleys. Conceptually, our algorithm resembles two nested loops of SGD where we use Langevin dynamics in the inner loop to compute the gradient of the local entropy before each update of the weights. We show that the new objective has a smoother energy landscape and show improved generalization over SGD using uniform stability, under certain assumptions. Our experiments on convolutional and recurrent networks demonstrate that Entropy-SGD compares favorably to state-of-the-art techniques in terms of generalization error and training time.

Text retrieval plays a crucial role in incorporating factual knowledge for decision making into language processing pipelines, ranging from chat-based web search to question answering systems. Current state-of-the-art text retrieval models leverage pre-trained large language models (LLMs) to achieve competitive performance, but training LLM-based retrievers via typical contrastive losses requires intricate heuristics, including selecting hard negatives and using additional supervision as learning signals. This reliance on heuristics stems from the fact that the contrastive loss itself is heuristic and does not directly optimize the downstream metrics of decision quality at the end of the processing pipeline. To address this issue, we introduce Neural PG-RANK, a novel training algorithm that learns to rank by instantiating a LLM as a Plackett-Luce ranking policy. Neural PG-RANK provides a principled method for end-to-end training of retrieval models as part of larger decision systems via policy gradient, with little reliance on complex heuristics, and it effectively unifies the training objective with downstream decision-making quality. We conduct extensive experiments on various text retrieval benchmarks. The results demonstrate that when the training objective aligns with the evaluation setup, Neural PG-RANK yields remarkable in-domain performance improvement, with substantial out-of-domain generalization to some critical datasets employed in downstream question answering tasks.

Prior works in multi-objective reinforcement learning typically use linear reward scalarization with fixed weights, which provably fail to capture non-convex Pareto fronts and thus yield suboptimal results. This limitation becomes especially critical in online preference alignment for large language models. Here, stochastic trajectories generated by parameterized policies create highly non-linear and non-convex mappings from parameters to objectives that no single static weighting scheme can find optimal trade-offs. We address this limitation by introducing dynamic reward weighting, which adaptively adjusts reward weights during the online reinforcement learning process. Unlike existing approaches that rely on fixed-weight interpolation, our dynamic weighting continuously balances and prioritizes objectives in training, facilitating effective exploration of Pareto fronts in objective space. We introduce two approaches of increasing sophistication and generalizability: (1) hypervolume-guided weight adaptation and (2) gradient-based weight optimization, offering a versatile toolkit for online multi-objective alignment. Our extensive experiments demonstrate their compatibility with commonly used online reinforcement learning algorithms (including GRPO, REINFORCE, and RLOO), effectiveness across multiple mathematical reasoning datasets, and applicability to different model families, consistently achieving Pareto dominant solutions with fewer training steps than fixed-weight linear scalarization baselines.

Risk-sensitive reinforcement learning (RL) has become a popular tool to control the risk of uncertain outcomes and ensure reliable performance in various sequential decision-making problems. While policy gradient methods have been developed for risk-sensitive RL, it remains unclear if these methods enjoy the same global convergence guarantees as in the risk-neutral case. In this paper, we consider a class of dynamic time-consistent risk measures, called Expected Conditional Risk Measures (ECRMs), and derive policy gradient updates for ECRM-based objective functions. Under both constrained direct parameterization and unconstrained softmax parameterization, we provide global convergence and iteration complexities of the corresponding risk-averse policy gradient algorithms. We further test risk-averse variants of REINFORCE and actor-critic algorithms to demonstrate the efficacy of our method and the importance of risk control.

Deep generative models are proficient in generating realistic data but struggle with producing rare samples in low density regions due to their scarcity of training datasets and the mode collapse problem. While recent methods aim to improve the fidelity of generated samples, they often reduce diversity and coverage by ignoring rare and novel samples. This study proposes a novel approach for generating diverse rare samples from high-resolution image datasets with pretrained GANs. Our method employs gradient-based optimization of latent vectors within a multi-objective framework and utilizes normalizing flows for density estimation on the feature space. This enables the generation of diverse rare images, with controllable parameters for rarity, diversity, and similarity to a reference image. We demonstrate the effectiveness of our approach both qualitatively and quantitatively across various datasets and GANs without retraining or fine-tuning the pretrained GANs.

Large Language Models (LLMs) deployed in real-world settings increasingly face the need to unlearn sensitive, outdated, or proprietary information. Existing unlearning methods typically formulate forgetting and retention as a regularized trade-off, combining both objectives into a single scalarized loss. This often leads to unstable optimization and degraded performance on retained data, especially under aggressive forgetting. We propose a new formulation of LLM unlearning as a constrained optimization problem: forgetting is enforced via a novel logit-margin flattening loss that explicitly drives the output distribution toward uniformity on a designated forget set, while retention is preserved through a hard constraint on a separate retain set. Compared to entropy-based objectives, our loss is softmax-free, numerically stable, and maintains non-vanishing gradients, enabling more efficient and robust optimization. We solve the constrained problem using a scalable primal-dual algorithm that exposes the trade-off between forgetting and retention through the dynamics of the dual variable, all without any extra computational overhead. Evaluations on the TOFU and MUSE benchmarks across diverse LLM architectures demonstrate that our approach consistently matches or exceeds state-of-the-art baselines, effectively removing targeted information while preserving downstream utility.

Neural text ranking models have witnessed significant advancement and are increasingly being deployed in practice. Unfortunately, they also inherit adversarial vulnerabilities of general neural models, which have been detected but remain underexplored by prior studies. Moreover, the inherit adversarial vulnerabilities might be leveraged by blackhat SEO to defeat better-protected search engines. In this study, we propose an imitation adversarial attack on black-box neural passage ranking models. We first show that the target passage ranking model can be transparentized and imitated by enumerating critical queries/candidates and then train a ranking imitation model. Leveraging the ranking imitation model, we can elaborately manipulate the ranking results and transfer the manipulation attack to the target ranking model. For this purpose, we propose an innovative gradient-based attack method, empowered by the pairwise objective function, to generate adversarial triggers, which causes premeditated disorderliness with very few tokens. To equip the trigger camouflages, we add the next sentence prediction loss and the language model fluency constraint to the objective function. Experimental results on passage ranking demonstrate the effectiveness of the ranking imitation attack model and adversarial triggers against various SOTA neural ranking models. Furthermore, various mitigation analyses and human evaluation show the effectiveness of camouflages when facing potential mitigation approaches. To motivate other scholars to further investigate this novel and important problem, we make the experiment data and code publicly available.

The goal of this paper is to revisit Kernel Principal Component Analysis (KPCA) through dualization of a difference of convex functions. This allows to naturally extend KPCA to multiple objective functions and leads to efficient gradient-based algorithms avoiding the expensive SVD of the Gram matrix. Particularly, we consider objective functions that can be written as Moreau envelopes, demonstrating how to promote robustness and sparsity within the same framework. The proposed method is evaluated on synthetic and real-world benchmarks, showing significant speedup in KPCA training time as well as highlighting the benefits in terms of robustness and sparsity.

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.

Multi-objective optimization problems are ubiquitous in robotics, e.g., the optimization of a robot manipulation task requires a joint consideration of grasp pose configurations, collisions and joint limits. While some demands can be easily hand-designed, e.g., the smoothness of a trajectory, several task-specific objectives need to be learned from data. This work introduces a method for learning data-driven SE(3) cost functions as diffusion models. Diffusion models can represent highly-expressive multimodal distributions and exhibit proper gradients over the entire space due to their score-matching training objective. Learning costs as diffusion models allows their seamless integration with other costs into a single differentiable objective function, enabling joint gradient-based motion optimization. In this work, we focus on learning SE(3) diffusion models for 6DoF grasping, giving rise to a novel framework for joint grasp and motion optimization without needing to decouple grasp selection from trajectory generation. We evaluate the representation power of our SE(3) diffusion models w.r.t. classical generative models, and we showcase the superior performance of our proposed optimization framework in a series of simulated and real-world robotic manipulation tasks against representative baselines.

Despite advances in AI alignment, language models (LM) remain vulnerable to adversarial attacks or jailbreaking, in which adversaries modify input prompts to induce harmful behavior. While some defenses have been proposed, they focus on narrow threat models and fall short of a strong defense, which we posit should be effective, universal, and practical. To achieve this, we propose the first adversarial objective for defending LMs against jailbreaking attacks and an algorithm, robust prompt optimization (RPO), that uses gradient-based token optimization to enforce harmless outputs. This results in an easily accessible suffix that significantly improves robustness to both jailbreaks seen during optimization and unknown, held-out jailbreaks, reducing the attack success rate on Starling-7B from 84% to 8.66% across 20 jailbreaks. In addition, we find that RPO has a minor effect on normal LM use, is successful under adaptive attacks, and can transfer to black-box models, reducing the success rate of the strongest attack on GPT-4 from 92% to 6%.

A key challenge in applying reinforcement learning (RL) to diffusion large language models (dLLMs) lies in the intractability of their likelihood functions, which are essential for the RL objective, necessitating corresponding approximation in each training step. While existing methods approximate the log-likelihoods by their evidence lower bounds (ELBOs) via customized Monte Carlo (MC) sampling, the forward computational graphs of all MC samples need to be retained for the gradient computation of non-linear terms in the RL objective, resulting in significant memory overhead. This constraint restricts feasible sample sizes, leading to imprecise likelihood approximations and ultimately distorting the RL objective. To overcome this limitation, we propose Boundary-Guided Policy Optimization (BGPO), a memory-efficient RL algorithm that maximizes a specially constructed lower bound of the ELBO-based objective. This lower bound is carefully designed to satisfy two key properties: (1) Linearity: it is formulated in a linear sum where each term depends only on a single MC sample, thereby enabling gradient accumulation across samples and ensuring constant memory usage; (2) Equivalence: Both the value and gradient of this lower bound are equal to those of the ELBO-based objective in on-policy training, making it also an effective approximation for the original RL objective. These properties allow BGPO to adopt a large MC sample size, resulting in more accurate likelihood approximations and improved RL objective estimation, which in turn leads to enhanced performance. Experiments show that BGPO significantly outperforms previous RL algorithms for dLLMs in math problem solving, code generation, and planning tasks.

Recent advances have shown the effectiveness of self-evolving LLM agents on tasks such as program repair and scientific discovery. In this paradigm, a planner LLM synthesizes an agent program that invokes parametric models, including LLMs, which are then tuned per task to improve performance. However, existing self-evolving agent frameworks provide no formal guarantees of safety or correctness. Because such programs are often executed autonomously on unseen inputs, this lack of guarantees raises reliability and security concerns. We formulate agentic code generation as a constrained learning problem, combining hard formal specifications with soft objectives capturing task utility. We introduce Formally Guarded Generative Models (FGGM), which allow the planner LLM to specify a formal output contract for each generative model call using first-order logic. Each FGGM call wraps the underlying model in a rejection sampler with a verified fallback, ensuring every returned output satisfies the contract for any input and parameter setting. Building on FGGM, we present SEVerA (Self-Evolving Verified Agents), a three-stage framework: Search synthesizes candidate parametric programs containing FGGM calls; Verification proves correctness with respect to hard constraints for all parameter values, reducing the problem to unconstrained learning; and Learning applies scalable gradient-based optimization, including GRPO-style fine-tuning, to improve the soft objective while preserving correctness. We evaluate SEVerA on Dafny program verification, symbolic math synthesis, and policy-compliant agentic tool use (τ^2-bench). Across tasks, SEVerA achieves zero constraint violations while improving performance over unconstrained and SOTA baselines, showing that formal behavioral constraints not only guarantee correctness but also steer synthesis toward higher-quality agents.

It is often advantageous to train models on a subset of the available train examples, because the examples are of variable quality or because one would like to train with fewer examples, without sacrificing performance. We present Gradient Information Optimization (GIO), a scalable, task-agnostic approach to this data selection problem that requires only a small set of (unlabeled) examples representing a target distribution. GIO begins from a natural, information-theoretic objective that is intractable in practice. Our contribution is in showing that it can be made highly scalable through a simple relaxation of the objective and a highly efficient implementation. In experiments with machine translation, spelling correction, and image recognition, we show that GIO delivers outstanding results with very small train sets. These findings are robust to different representation models and hyperparameters for GIO itself. GIO is task- and domain-agnostic and can be applied out-of-the-box to new datasets and domains.

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

In this paper, a safe and learning-based control framework for model predictive control (MPC) is proposed to optimize nonlinear systems with a non-differentiable objective function under uncertain environmental disturbances. The control framework integrates a learning-based MPC with an auxiliary controller in a way of minimal intervention. The learning-based MPC augments the prior nominal model with incremental Gaussian Processes to learn the uncertain disturbances. The cross-entropy method (CEM) is utilized as the sampling-based optimizer for the MPC with a non-differentiable objective function. A minimal intervention controller is devised with a control Lyapunov function and a control barrier function to guide the sampling process and endow the system with high probabilistic safety. The proposed algorithm shows a safe and adaptive control performance on a simulated quadrotor in the tasks of trajectory tracking and obstacle avoidance under uncertain wind disturbances.

Machine unlearning in the domain of large language models (LLMs) has attracted great attention recently, which aims to effectively eliminate undesirable behaviors from LLMs without full retraining from scratch. In this paper, we explore the Gradient Ascent (GA) approach in LLM unlearning, which is a proactive way to decrease the prediction probability of the model on the target data in order to remove their influence. We analyze two challenges that render the process impractical: gradient explosion and catastrophic forgetting. To address these issues, we propose Multi-Objective Large Language Model Unlearning (MOLLM) algorithm. We first formulate LLM unlearning as a multi-objective optimization problem, in which the cross-entropy loss is modified to the unlearning version to overcome the gradient explosion issue. A common descent update direction is then calculated, which enables the model to forget the target data while preserving the utility of the LLM. Our empirical results verify that MoLLM outperforms the SOTA GA-based LLM unlearning methods in terms of unlearning effect and model utility preservation. The source code is available at https://github.com/zibinpan/MOLLM.

In this paper we introduce Feature Gradients, a gradient-based search algorithm for feature selection. Our approach extends a recent result on the estimation of learnability in the sublinear data regime by showing that the calculation can be performed iteratively (i.e., in mini-batches) and in linear time and space with respect to both the number of features D and the sample size N . This, along with a discrete-to-continuous relaxation of the search domain, allows for an efficient, gradient-based search algorithm among feature subsets for very large datasets. Crucially, our algorithm is capable of finding higher-order correlations between features and targets for both the N > D and N < D regimes, as opposed to approaches that do not consider such interactions and/or only consider one regime. We provide experimental demonstration of the algorithm in small and large sample-and feature-size settings.

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

The strength of modern generative models lies in their ability to be controlled through text-based prompts. Typical "hard" prompts are made from interpretable words and tokens, and must be hand-crafted by humans. There are also "soft" prompts, which consist of continuous feature vectors. These can be discovered using powerful optimization methods, but they cannot be easily interpreted, re-used across models, or plugged into a text-based interface. We describe an approach to robustly optimize hard text prompts through efficient gradient-based optimization. Our approach automatically generates hard text-based prompts for both text-to-image and text-to-text applications. In the text-to-image setting, the method creates hard prompts for diffusion models, allowing API users to easily generate, discover, and mix and match image concepts without prior knowledge on how to prompt the model. In the text-to-text setting, we show that hard prompts can be automatically discovered that are effective in tuning LMs for classification.

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

Reinforcement learning fine-tuning (RLFT) is a dominant paradigm for improving pretrained policies for downstream tasks. These pretrained policies, trained on large datasets, produce generations with a broad range of promising but unrefined behaviors. Often, a critical failure mode of RLFT arises when policies lose this diversity and collapse into a handful of easily exploitable outputs. This convergence hinders exploration, which is essential for expanding the capabilities of the pretrained policy and for amplifying the benefits of test-time compute scaling. To address this, we introduce an objective for policy gradient methods that explicitly enforces the exploration and refinement of diverse generations, which we call a polychromic objective. We then show how proximal policy optimization (PPO) can be adapted to optimize this objective. Our method (1) employs vine sampling to collect on-policy rollouts and (2) modifies the advantage function to reflect the advantage under our new objective. Experiments on BabyAI, Minigrid, and Algorithmic Creativity show that our method improves success rates by reliably solving a larger set of environment configurations and generalizes better under large perturbations. Moreover, when given multiple attempts in pass@k experiments, the policy achieves substantially higher coverage, demonstrating its ability to maintain and exploit a diverse repertoire of strategies.

Recent advancements in meta-learning have enabled the automatic discovery of novel reinforcement learning algorithms parameterized by surrogate objective functions. To improve upon manually designed algorithms, the parameterization of this learned objective function must be expressive enough to represent novel principles of learning (instead of merely recovering already established ones) while still generalizing to a wide range of settings outside of its meta-training distribution. However, existing methods focus on discovering objective functions that, like many widely used objective functions in reinforcement learning, do not take into account the total number of steps allowed for training, or "training horizon". In contrast, humans use a plethora of different learning objectives across the course of acquiring a new ability. For instance, students may alter their studying techniques based on the proximity to exam deadlines and their self-assessed capabilities. This paper contends that ignoring the optimization time horizon significantly restricts the expressive potential of discovered learning algorithms. We propose a simple augmentation to two existing objective discovery approaches that allows the discovered algorithm to dynamically update its objective function throughout the agent's training procedure, resulting in expressive schedules and increased generalization across different training horizons. In the process, we find that commonly used meta-gradient approaches fail to discover such adaptive objective functions while evolution strategies discover highly dynamic learning rules. We demonstrate the effectiveness of our approach on a wide range of tasks and analyze the resulting learned algorithms, which we find effectively balance exploration and exploitation by modifying the structure of their learning rules throughout the agent's lifetime.

Many optimization problems are inherently multi-objective. To address them, we formalize Jacobian descent (JD), a direct generalization of gradient descent for vector-valued functions. Each step of this algorithm relies on a Jacobian matrix consisting of one gradient per objective. The aggregator, responsible for reducing this matrix into an update vector, characterizes JD. While the multi-task learning literature already contains a variety of aggregators, they often lack some natural properties. In particular, the update should not conflict with any objective and should scale proportionally to the norm of each gradient. We propose a new aggregator specifically designed to satisfy this. Emphasizing conflict between objectives, we then highlight direct applications for our methods. Most notably, we introduce instance-wise risk minimization (IWRM), a learning paradigm in which the loss of each training example is considered a separate objective. On simple image classification tasks, IWRM exhibits promising results compared to the direct minimization of the average loss. The performance of our aggregator in those experiments also corroborates our theoretical findings. Lastly, as speed is the main limitation of JD, we provide a path towards a more efficient implementation.

We consider the problem of multi-objective alignment of foundation models with human preferences, which is a critical step towards helpful and harmless AI systems. However, it is generally costly and unstable to fine-tune large foundation models using reinforcement learning (RL), and the multi-dimensionality, heterogeneity, and conflicting nature of human preferences further complicate the alignment process. In this paper, we introduce Rewards-in-Context (RiC), which conditions the response of a foundation model on multiple rewards in its prompt context and applies supervised fine-tuning for alignment. The salient features of RiC are simplicity and adaptivity, as it only requires supervised fine-tuning of a single foundation model and supports dynamic adjustment for user preferences during inference time. Inspired by the analytical solution of an abstracted convex optimization problem, our dynamic inference-time adjustment method approaches the Pareto-optimal solution for multiple objectives. Empirical evidence demonstrates the efficacy of our method in aligning both Large Language Models (LLMs) and diffusion models to accommodate diverse rewards with only around 10% GPU hours compared with multi-objective RL baseline.

The Natural Language for Optimization (NL4Opt) Competition was created to investigate methods of extracting the meaning and formulation of an optimization problem based on its text description. Specifically, the goal of the competition is to increase the accessibility and usability of optimization solvers by allowing non-experts to interface with them using natural language. We separate this challenging goal into two sub-tasks: (1) recognize and label the semantic entities that correspond to the components of the optimization problem; (2) generate a meaning representation (i.e., a logical form) of the problem from its detected problem entities. The first task aims to reduce ambiguity by detecting and tagging the entities of the optimization problems. The second task creates an intermediate representation of the linear programming (LP) problem that is converted into a format that can be used by commercial solvers. In this report, we present the LP word problem dataset and shared tasks for the NeurIPS 2022 competition. Furthermore, we investigate and compare the performance of the ChatGPT large language model against the winning solutions. Through this competition, we hope to bring interest towards the development of novel machine learning applications and datasets for optimization modeling.

We present an algorithm for minimizing an objective with hard-to-compute gradients by using a related, easier-to-access function as a proxy. Our algorithm is based on approximate proximal point iterations on the proxy combined with relatively few stochastic gradients from the objective. When the difference between the objective and the proxy is delta-smooth, our algorithm guarantees convergence at a rate matching stochastic gradient descent on a delta-smooth objective, which can lead to substantially better sample efficiency. Our algorithm has many potential applications in machine learning, and provides a principled means of leveraging synthetic data, physics simulators, mixed public and private data, and more.

Reinforcement learning with verifiable rewards (RLVR) has become a standard recipe for improving large language models (LLMs) on reasoning tasks, with Group Relative Policy Optimization (GRPO) widely used in practice. Yet GRPO wastes substantial compute on negative groups: groups in which no sampled response is correct yield zero advantage and thus no gradient. We ask whether negative groups can be leveraged without extra supervision. Starting from a maximum-likelihood (MLE) objective in reward modeling, we show that the MLE gradient is equivalent to a policy gradient for a modified value function. This value function adds a confidence-weighted penalty on incorrect responses, imposing larger penalties on more confident mistakes. We refer to this as Likelihood Estimation with Negative Samples (LENS). LENS modifies GRPO to assign non-zero, confidence-dependent rewards to incorrect generations, making negative groups informative and converting previously wasted samples into useful gradient updates. On the MATH benchmark with Llama-3.1-8B and Qwen-2.5-3B, the proposed variant consistently outperforms GRPO baseline, with significant gains on harder items. These results demonstrate a principled and practical way to "rescue" negative groups, improving efficiency and performance in RLVR.

To achieve the highest perceptual quality, state-of-the-art diffusion models are optimized with objectives that typically look very different from the maximum likelihood and the Evidence Lower Bound (ELBO) objectives. In this work, we reveal that diffusion model objectives are actually closely related to the ELBO. Specifically, we show that all commonly used diffusion model objectives equate to a weighted integral of ELBOs over different noise levels, where the weighting depends on the specific objective used. Under the condition of monotonic weighting, the connection is even closer: the diffusion objective then equals the ELBO, combined with simple data augmentation, namely Gaussian noise perturbation. We show that this condition holds for a number of state-of-the-art diffusion models. In experiments, we explore new monotonic weightings and demonstrate their effectiveness, achieving state-of-the-art FID scores on the high-resolution ImageNet benchmark.

Compared to the wide array of advanced Monte Carlo methods supported by modern probabilistic programming languages (PPLs), PPL support for variational inference (VI) is less developed: users are typically limited to a predefined selection of variational objectives and gradient estimators, which are implemented monolithically (and without formal correctness arguments) in PPL backends. In this paper, we propose a more modular approach to supporting variational inference in PPLs, based on compositional program transformation. In our approach, variational objectives are expressed as programs, that may employ first-class constructs for computing densities of and expected values under user-defined models and variational families. We then transform these programs systematically into unbiased gradient estimators for optimizing the objectives they define. Our design enables modular reasoning about many interacting concerns, including automatic differentiation, density accumulation, tracing, and the application of unbiased gradient estimation strategies. Additionally, relative to existing support for VI in PPLs, our design increases expressiveness along three axes: (1) it supports an open-ended set of user-defined variational objectives, rather than a fixed menu of options; (2) it supports a combinatorial space of gradient estimation strategies, many not automated by today's PPLs; and (3) it supports a broader class of models and variational families, because it supports constructs for approximate marginalization and normalization (previously introduced only for Monte Carlo inference). We implement our approach in an extension to the Gen probabilistic programming system (genjax.vi, implemented in JAX), and evaluate on several deep generative modeling tasks, showing minimal performance overhead vs. hand-coded implementations and performance competitive with well-established open-source PPLs.

Domain adaptation (DA) attempts to transfer the knowledge from a labeled source domain to an unlabeled target domain that follows different distribution from the source. To achieve this, DA methods include a source classification objective to extract the source knowledge and a domain alignment objective to diminish the domain shift, ensuring knowledge transfer. Typically, former DA methods adopt some weight hyper-parameters to linearly combine the training objectives to form an overall objective. However, the gradient directions of these objectives may conflict with each other due to domain shift. Under such circumstances, the linear optimization scheme might decrease the overall objective value at the expense of damaging one of the training objectives, leading to restricted solutions. In this paper, we rethink the optimization scheme for DA from a gradient-based perspective. We propose a Pareto Domain Adaptation (ParetoDA) approach to control the overall optimization direction, aiming to cooperatively optimize all training objectives. Specifically, to reach a desirable solution on the target domain, we design a surrogate loss mimicking target classification. To improve target-prediction accuracy to support the mimicking, we propose a target-prediction refining mechanism which exploits domain labels via Bayes' theorem. On the other hand, since prior knowledge of weighting schemes for objectives is often unavailable to guide optimization to approach the optimal solution on the target domain, we propose a dynamic preference mechanism to dynamically guide our cooperative optimization by the gradient of the surrogate loss on a held-out unlabeled target dataset. Extensive experiments on image classification and semantic segmentation benchmarks demonstrate the effectiveness of ParetoDA

We propose an algorithm for inexpensive gradient-based hyperparameter optimization that combines the implicit function theorem (IFT) with efficient inverse Hessian approximations. We present results about the relationship between the IFT and differentiating through optimization, motivating our algorithm. We use the proposed approach to train modern network architectures with millions of weights and millions of hyper-parameters. For example, we learn a data-augmentation network - where every weight is a hyperparameter tuned for validation performance - outputting augmented training examples. Jointly tuning weights and hyperparameters with our approach is only a few times more costly in memory and compute than standard training.

Gradient methods have become mainstream techniques for Bi-Level Optimization (BLO) in learning fields. The validity of existing works heavily rely on either a restrictive Lower- Level Strong Convexity (LLSC) condition or on solving a series of approximation subproblems with high accuracy or both. In this work, by averaging the upper and lower level objectives, we propose a single loop Bi-level Averaged Method of Multipliers (sl-BAMM) for BLO that is simple yet efficient for large-scale BLO and gets rid of the limited LLSC restriction. We further provide non-asymptotic convergence analysis of sl-BAMM towards KKT stationary points, and the comparative advantage of our analysis lies in the absence of strong gradient boundedness assumption, which is always required by others. Thus our theory safely captures a wider variety of applications in deep learning, especially where the upper-level objective is quadratic w.r.t. the lower-level variable. Experimental results demonstrate the superiority of our method.

Optimization is ubiquitous. While derivative-based algorithms have been powerful tools for various problems, the absence of gradient imposes challenges on many real-world applications. In this work, we propose Optimization by PROmpting (OPRO), a simple and effective approach to leverage large language models (LLMs) as optimizers, where the optimization task is described in natural language. In each optimization step, the LLM generates new solutions from the prompt that contains previously generated solutions with their values, then the new solutions are evaluated and added to the prompt for the next optimization step. We first showcase OPRO on linear regression and traveling salesman problems, then move on to prompt optimization where the goal is to find instructions that maximize the task accuracy. With a variety of LLMs, we demonstrate that the best prompts optimized by OPRO outperform human-designed prompts by up to 8% on GSM8K, and by up to 50% on Big-Bench Hard tasks.

In many applications of machine learning, like drug discovery and material design, the goal is to generate candidates that simultaneously maximize a set of objectives. As these objectives are often conflicting, there is no single candidate that simultaneously maximizes all objectives, but rather a set of Pareto-optimal candidates where one objective cannot be improved without worsening another. Moreover, in practice, these objectives are often under-specified, making the diversity of candidates a key consideration. The existing multi-objective optimization methods focus predominantly on covering the Pareto front, failing to capture diversity in the space of candidates. Motivated by the success of GFlowNets for generation of diverse candidates in a single objective setting, in this paper we consider Multi-Objective GFlowNets (MOGFNs). MOGFNs consist of a novel Conditional GFlowNet which models a family of single-objective sub-problems derived by decomposing the multi-objective optimization problem. Our work is the first to empirically demonstrate conditional GFlowNets. Through a series of experiments on synthetic and benchmark tasks, we empirically demonstrate that MOGFNs outperform existing methods in terms of Hypervolume, R2-distance and candidate diversity. We also demonstrate the effectiveness of MOGFNs over existing methods in active learning settings. Finally, we supplement our empirical results with a careful analysis of each component of MOGFNs.

Large language models are typically aligned with human preferences by optimizing reward models (RMs) fitted to human feedback. However, human preferences are multi-faceted, and it is increasingly common to derive reward from a composition of simpler reward models which each capture a different aspect of language quality. This itself presents a challenge, as it is difficult to appropriately weight these component RMs when combining them. Compounding this difficulty, because any RM is only a proxy for human evaluation, this process is vulnerable to overoptimization, wherein past a certain point, accumulating higher reward is associated with worse human ratings. In this paper, we perform, to our knowledge, the first study on overoptimization in composite RMs, showing that correlation between component RMs has a significant effect on the locations of these points. We then introduce an approach to solve this issue using constrained reinforcement learning as a means of preventing the agent from exceeding each RM's threshold of usefulness. Our method addresses the problem of weighting component RMs by learning dynamic weights, naturally expressed by Lagrange multipliers. As a result, each RM stays within the range at which it is an effective proxy, improving evaluation performance. Finally, we introduce an adaptive method using gradient-free optimization to identify and optimize towards these points during a single run.

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

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

This paper addresses the scalability challenge of architecture search by formulating the task in a differentiable manner. Unlike conventional approaches of applying evolution or reinforcement learning over a discrete and non-differentiable search space, our method is based on the continuous relaxation of the architecture representation, allowing efficient search of the architecture using gradient descent. Extensive experiments on CIFAR-10, ImageNet, Penn Treebank and WikiText-2 show that our algorithm excels in discovering high-performance convolutional architectures for image classification and recurrent architectures for language modeling, while being orders of magnitude faster than state-of-the-art non-differentiable techniques. Our implementation has been made publicly available to facilitate further research on efficient architecture search algorithms.

We present Direct Reward Fine-Tuning (DRaFT), a simple and effective method for fine-tuning diffusion models to maximize differentiable reward functions, such as scores from human preference models. We first show that it is possible to backpropagate the reward function gradient through the full sampling procedure, and that doing so achieves strong performance on a variety of rewards, outperforming reinforcement learning-based approaches. We then propose more efficient variants of DRaFT: DRaFT-K, which truncates backpropagation to only the last K steps of sampling, and DRaFT-LV, which obtains lower-variance gradient estimates for the case when K=1. We show that our methods work well for a variety of reward functions and can be used to substantially improve the aesthetic quality of images generated by Stable Diffusion 1.4. Finally, we draw connections between our approach and prior work, providing a unifying perspective on the design space of gradient-based fine-tuning algorithms.

Recent research shows that Preference Alignment (PA) objectives act as divergence estimators between aligned (chosen) and unaligned (rejected) response distributions. In this work, we extend this divergence-based perspective to general alignment settings, such as reinforcement learning with verifiable rewards (RLVR), where only environmental rewards are available. Within this unified framework, we propose f-Group Relative Policy Optimization (f-GRPO), a class of on-policy reinforcement learning, and f-Hybrid Alignment Loss (f-HAL), a hybrid on/off policy objectives, for general LLM alignment based on variational representation of f-divergences. We provide theoretical guarantees that these classes of objectives improve the average reward after alignment. Empirically, we validate our framework on both RLVR (Math Reasoning) and PA tasks (Safety Alignment), demonstrating superior performance and flexibility compared to current methods.

We introduce Gravity, another algorithm for gradient-based optimization. In this paper, we explain how our novel idea change parameters to reduce the deep learning model's loss. It has three intuitive hyper-parameters that the best values for them are proposed. Also, we propose an alternative to moving average. To compare the performance of the Gravity optimizer with two common optimizers, Adam and RMSProp, five standard datasets were trained on two VGGNet models with a batch size of 128 for 100 epochs. Gravity hyper-parameters did not need to be tuned for different models. As will be explained more in the paper, to investigate the direct impact of the optimizer itself on loss reduction no overfitting prevention technique was used. The obtained results show that the Gravity optimizer has more stable performance than Adam and RMSProp and gives greater values of validation accuracy for datasets with more output classes like CIFAR-100 (Fine).

In recent years, large language models (LLMs) have made remarkable progress, with model optimization primarily relying on gradient-based optimizers such as Adam. However, these gradient-based methods impose stringent hardware requirements, demanding high-concurrency, high-memory GPUs. Moreover, they require all neural network operations to be differentiable, thereby excluding many promising non-differentiable architectures from practical use. To address these limitations, we propose EA4LLM, an evolutionary algorithm for optimizing LLMs, and, for the first time, empirically verify full-parameter optimization from the pretraining stage across model sizes ranging from 0.5B to 32B. We conduct extensive experiments and provide key insights into how evolutionary algorithms can effectively optimize neural networks. Our work challenges the prevailing assumption that gradient-based optimization is the only viable approach for training neural networks. It also holds significant potential to reduce the computational cost of training large language models, thereby enabling groups with limited computational resources to participate in deep learning research.

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

Aligning language models with preferences can be posed as approximating a target distribution representing some desired behavior. Existing approaches differ both in the functional form of the target distribution and the algorithm used to approximate it. For instance, Reinforcement Learning from Human Feedback (RLHF) corresponds to minimizing a reverse KL from an implicit target distribution arising from a KL penalty in the objective. On the other hand, Generative Distributional Control (GDC) has an explicit target distribution and minimizes a forward KL from it using the Distributional Policy Gradient (DPG) algorithm. In this paper, we propose a new approach, f-DPG, which allows the use of any f-divergence to approximate any target distribution that can be evaluated. f-DPG unifies both frameworks (RLHF, GDC) and the approximation methods (DPG, RL with KL penalties). We show the practical benefits of various choices of divergence objectives and demonstrate that there is no universally optimal objective but that different divergences present different alignment and diversity trade-offs. We show that Jensen-Shannon divergence strikes a good balance between these objectives, and frequently outperforms forward KL divergence by a wide margin, leading to significant improvements over prior work. These distinguishing characteristics between divergences persist as the model size increases, highlighting the importance of selecting appropriate divergence objectives.

Wasserstein gradient flow has emerged as a promising approach to solve optimization problems over the space of probability distributions. A recent trend is to use the well-known JKO scheme in combination with input convex neural networks to numerically implement the proximal step. The most challenging step, in this setup, is to evaluate functions involving density explicitly, such as entropy, in terms of samples. This paper builds on the recent works with a slight but crucial difference: we propose to utilize a variational formulation of the objective function formulated as maximization over a parametric class of functions. Theoretically, the proposed variational formulation allows the construction of gradient flows directly for empirical distributions with a well-defined and meaningful objective function. Computationally, this approach replaces the computationally expensive step in existing methods, to handle objective functions involving density, with inner loop updates that only require a small batch of samples and scale well with the dimension. The performance and scalability of the proposed method are illustrated with the aid of several numerical experiments involving high-dimensional synthetic and real datasets.

Generative models form the backbone of modern machine learning, underpinning state-of-the-art systems in text, vision, and multimodal applications. While Maximum Likelihood Estimation has traditionally served as the dominant training paradigm, recent work have highlighted its limitations, particularly in generalization and susceptibility to catastrophic forgetting compared to Reinforcement Learning techniques, such as Policy Gradient methods. However, these approaches depend on explicit reward signals, which are often unavailable in practice, leaving open the fundamental problem of how to align generative models when only high-quality datasets are accessible. In this work, we address this challenge via a Bilevel Optimization framework, where the reward function is treated as the optimization variable of an outer-level problem, while a policy gradient objective defines the inner-level. We then conduct a theoretical analysis of this optimization problem in a tractable setting and extract insights that, as we demonstrate, generalize to applications such as tabular classification and model-based reinforcement learning. We release the code at https://github.com/abenechehab/nll_to_po .

In multi-goal Reinforcement Learning, an agent can share experience between related training tasks, resulting in better generalization for new tasks at test time. However, when the goal space has discontinuities and the reward is sparse, a majority of goals are difficult to reach. In this context, a curriculum over goals helps agents learn by adapting training tasks to their current capabilities. In this work we propose Stein Variational Goal Generation (SVGG), which samples goals of intermediate difficulty for the agent, by leveraging a learned predictive model of its goal reaching capabilities. The distribution of goals is modeled with particles that are attracted in areas of appropriate difficulty using Stein Variational Gradient Descent. We show that SVGG outperforms state-of-the-art multi-goal Reinforcement Learning methods in terms of success coverage in hard exploration problems, and demonstrate that it is endowed with a useful recovery property when the environment changes.

We propose a categorical semantics of gradient-based machine learning algorithms in terms of lenses, parametrised maps, and reverse derivative categories. This foundation provides a powerful explanatory and unifying framework: it encompasses a variety of gradient descent algorithms such as ADAM, AdaGrad, and Nesterov momentum, as well as a variety of loss functions such as as MSE and Softmax cross-entropy, shedding new light on their similarities and differences. Our approach to gradient-based learning has examples generalising beyond the familiar continuous domains (modelled in categories of smooth maps) and can be realized in the discrete setting of boolean circuits. Finally, we demonstrate the practical significance of our framework with an implementation in Python.

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.

Structure-Based molecule optimization (SBMO) aims to optimize molecules with both continuous coordinates and discrete types against protein targets. A promising direction is to exert gradient guidance on generative models given its remarkable success in images, but it is challenging to guide discrete data and risks inconsistencies between modalities. To this end, we leverage a continuous and differentiable space derived through Bayesian inference, presenting Molecule Joint Optimization (MolJO), the gradient-based SBMO framework that facilitates joint guidance signals across different modalities while preserving SE(3)-equivariance. We introduce a novel backward correction strategy that optimizes within a sliding window of the past histories, allowing for a seamless trade-off between explore-and-exploit during optimization. MolJO achieves state-of-the-art performance on CrossDocked2020 benchmark (Success Rate 51.3%, Vina Dock -9.05 and SA 0.78), more than 4x improvement in Success Rate compared to the gradient-based counterpart, and 2x "Me-Better" Ratio as much as 3D baselines. Furthermore, we extend MolJO to a wide range of optimization settings, including multi-objective optimization and challenging tasks in drug design such as R-group optimization and scaffold hopping, further underscoring its versatility. Code is available at https://github.com/AlgoMole/MolCRAFT.

There has been a large literature of neural architecture search, but most existing work made use of heuristic rules that largely constrained the search flexibility. In this paper, we first relax these manually designed constraints and enlarge the search space to contain more than 10^{160} candidates. In the new space, most existing differentiable search methods can fail dramatically. We then propose a novel algorithm named Gradual One-Level Differentiable Neural Architecture Search (GOLD-NAS) which introduces a variable resource constraint to one-level optimization so that the weak operators are gradually pruned out from the super-network. In standard image classification benchmarks, GOLD-NAS can find a series of Pareto-optimal architectures within a single search procedure. Most of the discovered architectures were never studied before, yet they achieve a nice tradeoff between recognition accuracy and model complexity. We believe the new space and search algorithm can advance the search of differentiable NAS.

Decision-focused learning (DFL) is an emerging paradigm that integrates machine learning (ML) and constrained optimization to enhance decision quality by training ML models in an end-to-end system. This approach shows significant potential to revolutionize combinatorial decision-making in real-world applications that operate under uncertainty, where estimating unknown parameters within decision models is a major challenge. This paper presents a comprehensive review of DFL, providing an in-depth analysis of both gradient-based and gradient-free techniques used to combine ML and constrained optimization. It evaluates the strengths and limitations of these techniques and includes an extensive empirical evaluation of eleven methods across seven problems. The survey also offers insights into recent advancements and future research directions in DFL. Code and benchmark: https://github.com/PredOpt/predopt-benchmarks

Machine learning systems typically assume that the distributions of training and test sets match closely. However, a critical requirement of such systems in the real world is their ability to generalize to unseen domains. Here, we propose an inter-domain gradient matching objective that targets domain generalization by maximizing the inner product between gradients from different domains. Since direct optimization of the gradient inner product can be computationally prohibitive -- requires computation of second-order derivatives -- we derive a simpler first-order algorithm named Fish that approximates its optimization. We demonstrate the efficacy of Fish on 6 datasets from the Wilds benchmark, which captures distribution shift across a diverse range of modalities. Our method produces competitive results on these datasets and surpasses all baselines on 4 of them. We perform experiments on both the Wilds benchmark, which captures distribution shift in the real world, as well as datasets in DomainBed benchmark that focuses more on synthetic-to-real transfer. Our method produces competitive results on both benchmarks, demonstrating its effectiveness across a wide range of domain generalization tasks.

Generative flow networks (GFlowNets) are a family of algorithms that learn a generative policy to sample discrete objects x with non-negative reward R(x). Learning objectives guarantee the GFlowNet samples x from the target distribution p^*(x) propto R(x) when loss is globally minimized over all states or trajectories, but it is unclear how well they perform with practical limits on training resources. We introduce an efficient evaluation strategy to compare the learned sampling distribution to the target reward distribution. As flows can be underdetermined given training data, we clarify the importance of learned flows to generalization and matching p^*(x) in practice. We investigate how to learn better flows, and propose (i) prioritized replay training of high-reward x, (ii) relative edge flow policy parametrization, and (iii) a novel guided trajectory balance objective, and show how it can solve a substructure credit assignment problem. We substantially improve sample efficiency on biochemical design tasks.

Reinforcement learning is the method of choice to train models in sampling-based setups with binary outcome feedback, such as navigation, code generation, and mathematical problem solving. In such settings, models implicitly induce a likelihood over correct rollouts. However, we observe that reinforcement learning does not maximize this likelihood, and instead optimizes only a lower-order approximation. Inspired by this observation, we introduce Maximum Likelihood Reinforcement Learning (MaxRL), a sampling-based framework to approximate maximum likelihood using reinforcement learning techniques. MaxRL addresses the challenges of non-differentiable sampling by defining a compute-indexed family of sample-based objectives that interpolate between standard reinforcement learning and exact maximum likelihood as additional sampling compute is allocated. The resulting objectives admit a simple, unbiased policy-gradient estimator and converge to maximum likelihood optimization in the infinite-compute limit. Empirically, we show that MaxRL Pareto-dominates existing methods in all models and tasks we tested, achieving up to 20x test-time scaling efficiency gains compared to its GRPO-trained counterpart. We also observe MaxRL to scale better with additional data and compute. Our results suggest MaxRL is a promising framework for scaling RL training in correctness based settings.

Direct alignment methods are increasingly used to align large language models (LLMs) with human preferences. However, many real-world alignment problems involve multiple conflicting objectives, where naive aggregation of preferences can lead to unstable training and poor trade-offs. In particular, weighted loss methods may fail to identify update directions that simultaneously improve all objectives, and existing multi-objective approaches often rely on explicit reward models, introducing additional complexity and distorting user-specified preferences. The contributions of this paper are two-fold. First, we propose a Reward-free Alignment framework for Conflicted Objectives (RACO) that directly leverages pairwise preference data and resolves gradient conflicts via a novel clipped variant of conflict-averse gradient descent. We provide convergence guarantees to Pareto-critical points that respect user-specified objective weights, and further show that clipping can strictly improve convergence rate in the two-objective setting. Second, we improve our method using some heuristics and conduct experiments to demonstrate the compatibility of the proposed framework for LLM alignment. Both qualitative and quantitative evaluations on multi-objective summarization and safety alignment tasks across multiple LLM families (Qwen 3, Llama 3, Gemma 3) show that our method consistently achieves better Pareto trade-offs compared to existing multi-objective alignment baselines.

We study the potential of using large language models (LLMs) as an interactive optimizer for solving maximization problems in a text space using natural language and numerical feedback. Inspired by the classical optimization literature, we classify the natural language feedback into directional and non-directional, where the former is a generalization of the first-order feedback to the natural language space. We find that LLMs are especially capable of optimization when they are provided with {directional feedback}. Based on this insight, we design a new LLM-based optimizer that synthesizes directional feedback from the historical optimization trace to achieve reliable improvement over iterations. Empirically, we show our LLM-based optimizer is more stable and efficient in solving optimization problems, from maximizing mathematical functions to optimizing prompts for writing poems, compared with existing techniques.

We consider the problem of weakly supervised object detection, where the training samples are annotated using only image-level labels that indicate the presence or absence of an object category. In order to model the uncertainty in the location of the objects, we employ a dissimilarity coefficient based probabilistic learning objective. The learning objective minimizes the difference between an annotation agnostic prediction distribution and an annotation aware conditional distribution. The main computational challenge is the complex nature of the conditional distribution, which consists of terms over hundreds or thousands of variables. The complexity of the conditional distribution rules out the possibility of explicitly modeling it. Instead, we exploit the fact that deep learning frameworks rely on stochastic optimization. This allows us to use a state of the art discrete generative model that can provide annotation consistent samples from the conditional distribution. Extensive experiments on PASCAL VOC 2007 and 2012 data sets demonstrate the efficacy of our proposed approach.

Combinatorial optimization (CO) is naturally discrete, making machine learning based on differentiable optimization inapplicable. Karalias & Loukas (2020) adapted the probabilistic method to incorporate CO into differentiable optimization. Their work ignited the research on unsupervised learning for CO, composed of two main components: probabilistic objectives and derandomization. However, each component confronts unique challenges. First, deriving objectives under various conditions (e.g., cardinality constraints and minimum) is nontrivial. Second, the derandomization process is underexplored, and the existing derandomization methods are either random sampling or naive rounding. In this work, we aim to tackle prevalent (i.e., commonly involved) conditions in unsupervised CO. First, we concretize the targets for objective construction and derandomization with theoretical justification. Then, for various conditions commonly involved in different CO problems, we derive nontrivial objectives and derandomization to meet the targets. Finally, we apply the derivations to various CO problems. Via extensive experiments on synthetic and real-world graphs, we validate the correctness of our derivations and show our empirical superiority w.r.t. both optimization quality and speed.

A major challenge in training large-scale machine learning models is configuring the training process to maximize model performance, i.e., finding the best training setup from a vast design space. In this work, we unlock a gradient-based approach to this problem. We first introduce an algorithm for efficiently calculating metagradients -- gradients through model training -- at scale. We then introduce a "smooth model training" framework that enables effective optimization using metagradients. With metagradient descent (MGD), we greatly improve on existing dataset selection methods, outperform accuracy-degrading data poisoning attacks by an order of magnitude, and automatically find competitive learning rate schedules.

The paradigm shift from item-centric ranking to answer-centric synthesis is redefining the role of search engines. While recent industrial progress has applied generative techniques to closed-set item ranking in e-commerce, research and deployment of open-ended generative search on large content platforms remain limited. This setting introduces challenges, including robustness to noisy retrieval, non-negotiable safety guarantees, and alignment with diverse user needs. In this work, we introduce SearchLLM, the first large language model (LLM) for open-ended generative search. We design a hierarchical, multi-dimensional reward system that separates bottom-line constraints, including factual grounding, basic answer quality and format compliance, from behavior optimization objectives that promote robustness to noisy retrieval and alignment with user needs. Concretely, our reward model evaluates responses conditioned on the user query, session history, and retrieved evidence set, combining rule-based checks with human-calibrated LLM judges to produce an interpretable score vector over these dimensions. We introduce a Gated Aggregation Strategy to derive the training reward for optimizing SearchLLM with Group Relative Policy Optimization (GRPO). We deploy SearchLLM in the AI search entry of RedNote. Offline evaluations and online A/B tests show improved generation quality and user engagement, increasing Valid Consumption Rate by 1.03% and reducing Re-search Rate by 2.81%, while upholding strict safety and reliability standards.

The recent success and openness of DeepSeek-R1 have brought widespread attention to Group Relative Policy Optimization (GRPO) as a reinforcement learning method for large reasoning models (LRMs). In this work, we analyze the GRPO objective under a binary reward setting and reveal an inherent limitation of question-level difficulty bias. We also identify a connection between GRPO and traditional discriminative methods in supervised learning. Motivated by these insights, we introduce a new Discriminative Constrained Optimization (DisCO) framework for reinforcing LRMs, grounded in the principle of discriminative learning. The main differences between DisCO and GRPO and its recent variants are: (1) it replaces the group relative objective with a discriminative objective defined by a scoring function; (2) it abandons clipping-based surrogates in favor of non-clipping RL surrogate objectives used as scoring functions; (3) it employs a simple yet effective constrained optimization approach to enforce the KL divergence constraint, ensuring stable training. As a result, DisCO offers notable advantages over GRPO and its variants: (i) it completely eliminates difficulty bias by adopting discriminative objectives; (ii) it addresses the entropy instability in GRPO and its variants through the use of non-clipping scoring functions and a constrained optimization approach; (iii) it allows the incorporation of advanced discriminative learning techniques to address data imbalance, where a significant number of questions have more negative than positive generated answers during training. Our experiments on enhancing the mathematical reasoning capabilities of SFT-finetuned models show that DisCO significantly outperforms GRPO and its improved variants such as DAPO, achieving average gains of 7\% over GRPO and 6\% over DAPO across six benchmark tasks for an 1.5B model.

Offline goal-conditioned reinforcement learning (GCRL) is a promising approach for pretraining generalist policies on large datasets of reward-free trajectories, akin to the self-supervised objectives used to train foundation models for computer vision and natural language processing. However, scaling GCRL to longer horizons remains challenging due to the combination of sparse rewards and discounting, which obscures the comparative advantages of primitive actions with respect to distant goals. Hierarchical RL methods achieve strong empirical results on long-horizon goal-reaching tasks, but their reliance on modular, timescale-specific policies and subgoal generation introduces significant additional complexity and hinders scaling to high-dimensional goal spaces. In this work, we introduce an algorithm to train a flat (non-hierarchical) goal-conditioned policy by bootstrapping on subgoal-conditioned policies with advantage-weighted importance sampling. Our approach eliminates the need for a generative model over the (sub)goal space, which we find is key for scaling to high-dimensional control in large state spaces. We further show that existing hierarchical and bootstrapping-based approaches correspond to specific design choices within our derivation. Across a comprehensive suite of state- and pixel-based locomotion and manipulation benchmarks, our method matches or surpasses state-of-the-art offline GCRL algorithms and scales to complex, long-horizon tasks where prior approaches fail. Project page: https://johnlyzhou.github.io/saw/

Can a small amount of verified goal information steer the expensive self-supervised pretraining of foundation models? Standard pretraining optimizes a fixed proxy objective (e.g., next-token prediction), which can misallocate compute away from downstream capabilities of interest. We introduce V-Pretraining: a value-based, modality-agnostic method for controlled continued pretraining in which a lightweight task designer reshapes the pretraining task to maximize the value of each gradient step. For example, consider self-supervised learning (SSL) with sample augmentation. The V-Pretraining task designer selects pretraining tasks (e.g., augmentations) for which the pretraining loss gradient is aligned with a gradient computed over a downstream task (e.g., image segmentation). This helps steer pretraining towards relevant downstream capabilities. Notably, the pretrained model is never updated on downstream task labels; they are used only to shape the pretraining task. Under matched learner update budgets, V-Pretraining of 0.5B--7B language models improves reasoning (GSM8K test Pass@1) by up to 18% relative over standard next-token prediction using only 12% of GSM8K training examples as feedback. In vision SSL, we improve the state-of-the-art results on ADE20K by up to 1.07 mIoU and reduce NYUv2 RMSE while improving ImageNet linear accuracy, and we provide pilot evidence of improved token efficiency in continued pretraining.

We introduce Equilibrium Propagation, a learning framework for energy-based models. It involves only one kind of neural computation, performed in both the first phase (when the prediction is made) and the second phase of training (after the target or prediction error is revealed). Although this algorithm computes the gradient of an objective function just like Backpropagation, it does not need a special computation or circuit for the second phase, where errors are implicitly propagated. Equilibrium Propagation shares similarities with Contrastive Hebbian Learning and Contrastive Divergence while solving the theoretical issues of both algorithms: our algorithm computes the gradient of a well defined objective function. Because the objective function is defined in terms of local perturbations, the second phase of Equilibrium Propagation corresponds to only nudging the prediction (fixed point, or stationary distribution) towards a configuration that reduces prediction error. In the case of a recurrent multi-layer supervised network, the output units are slightly nudged towards their target in the second phase, and the perturbation introduced at the output layer propagates backward in the hidden layers. We show that the signal 'back-propagated' during this second phase corresponds to the propagation of error derivatives and encodes the gradient of the objective function, when the synaptic update corresponds to a standard form of spike-timing dependent plasticity. This work makes it more plausible that a mechanism similar to Backpropagation could be implemented by brains, since leaky integrator neural computation performs both inference and error back-propagation in our model. The only local difference between the two phases is whether synaptic changes are allowed or not.

Peptide therapeutics, a major class of medicines, have achieved remarkable success across diseases such as diabetes and cancer, with landmark examples such as GLP-1 receptor agonists revolutionizing the treatment of type-2 diabetes and obesity. Despite their success, designing peptides that satisfy multiple conflicting objectives, such as target binding affinity, solubility, and membrane permeability, remains a major challenge. Classical drug development and structure-based design are ineffective for such tasks, as they fail to optimize global functional properties critical for therapeutic efficacy. Existing generative frameworks are largely limited to continuous spaces, unconditioned outputs, or single-objective guidance, making them unsuitable for discrete sequence optimization across multiple properties. To address this, we present PepTune, a multi-objective discrete diffusion model for the simultaneous generation and optimization of therapeutic peptide SMILES. Built on the Masked Discrete Language Model (MDLM) framework, PepTune ensures valid peptide structures with state-dependent masking schedules and penalty-based objectives. To guide the diffusion process, we propose a Monte Carlo Tree Search (MCTS)-based strategy that balances exploration and exploitation to iteratively refine Pareto-optimal sequences. MCTS integrates classifier-based rewards with search-tree expansion, overcoming gradient estimation challenges and data sparsity inherent to discrete spaces. Using PepTune, we generate diverse, chemically-modified peptides optimized for multiple therapeutic properties, including target binding affinity, membrane permeability, solubility, hemolysis, and non-fouling characteristics on various disease-relevant targets. In total, our results demonstrate that MCTS-guided discrete diffusion is a powerful and modular approach for multi-objective sequence design in discrete state spaces.

Developing efficient multi-objective optimization methods to compute the Pareto set of optimal compromises between conflicting objectives remains a key challenge, especially for large-scale and expensive problems. To bridge this gap, we introduce SPREAD, a generative framework based on Denoising Diffusion Probabilistic Models (DDPMs). SPREAD first learns a conditional diffusion process over points sampled from the decision space and then, at each reverse diffusion step, refines candidates via a sampling scheme that uses an adaptive multiple gradient descent-inspired update for fast convergence alongside a Gaussian RBF-based repulsion term for diversity. Empirical results on multi-objective optimization benchmarks, including offline and Bayesian surrogate-based settings, show that SPREAD matches or exceeds leading baselines in efficiency, scalability, and Pareto front coverage.

The vast majority of modern deep learning models are trained with momentum-based first-order optimizers. The momentum term governs the optimizer's memory by determining how much each past gradient contributes to the current convergence direction. Fundamental momentum methods, such as Nesterov Accelerated Gradient and the Heavy Ball method, as well as more recent optimizers such as AdamW and Lion, all rely on the momentum coefficient that is customarily set to β= 0.9 and kept constant during model training, a strategy widely used by practitioners, yet suboptimal. In this paper, we introduce an adaptive memory mechanism that replaces constant momentum with a dynamic momentum coefficient that is adjusted online during optimization. We derive our method by approximating the objective function using two planes: one derived from the gradient at the current iterate and the other obtained from the accumulated memory of the past gradients. To the best of our knowledge, such a proximal framework was never used for momentum-based optimization. Our proposed approach is novel, extremely simple to use, and does not rely on extra assumptions or hyperparameter tuning. We implement adaptive memory variants of both SGD and AdamW across a wide range of learning tasks, from simple convex problems to large-scale deep learning scenarios, demonstrating that our approach can outperform standard SGD and Adam with hand-tuned momentum coefficients. Finally, our work opens doors for new ways of inducing adaptivity in optimization.

Reinforcement learning with verifiable reward has recently emerged as a central paradigm for post-training large language models (LLMs); however, prevailing mean-based methods, such as Group Relative Policy Optimization (GRPO), suffer from entropy collapse and limited reasoning gains. We argue that these issues stem from overemphasizing high-probability output sequences while neglecting rare but informative reasoning paths. To address these challenges, we propose Risk-based Policy Optimization (RiskPO), which substitutes classical mean-based objectives with principled risk measures. Specifically, we introduce a Mixed Value-at-Risk objective that integrates weighted attention over multiple regions of the reward distribution, thereby amplifying gradient signals on challenging instances and preventing overconfident convergence. We further design a bundling scheme that aggregates multiple questions into bundles, thus enriching the feedback signal and yielding more stable and informative training dynamics. Theoretically, we prove that the risk-averse update alleviates entropy collapse and promotes exploration. Numerically, RiskPO achieves consistent and significant improvements in mathematical reasoning, multi-modal reasoning, and code generation benchmarks, surpassing GRPO and its variants on both Pass@1 and Pass@k metrics. Our results demonstrate that risk-based optimization provides a rigorous and effective paradigm for enhancing LLM reasoning capabilities.

This paper explores multi-scenario optimization on large platforms using multi-agent reinforcement learning (MARL). We address this by treating scenarios like search, recommendation, and advertising as a cooperative, partially observable multi-agent decision problem. We introduce the Multi-Agent Recurrent Deterministic Policy Gradient (MARDPG) algorithm, which aligns different scenarios under a shared objective and allows for strategy communication to boost overall performance. Our results show marked improvements in metrics such as click-through rate (CTR), conversion rate, and total sales, confirming our method's efficacy in practical settings.

Recent works have shown that deep neural networks are vulnerable to adversarial examples that find samples close to the original image but can make the model misclassify. Even with access only to the model's output, an attacker can employ black-box attacks to generate such adversarial examples. In this work, we propose a simple and lightweight defense against black-box attacks by adding random noise to hidden features at intermediate layers of the model at inference time. Our theoretical analysis confirms that this method effectively enhances the model's resilience against both score-based and decision-based black-box attacks. Importantly, our defense does not necessitate adversarial training and has minimal impact on accuracy, rendering it applicable to any pre-trained model. Our analysis also reveals the significance of selectively adding noise to different parts of the model based on the gradient of the adversarial objective function, which can be varied during the attack. We demonstrate the robustness of our defense against multiple black-box attacks through extensive empirical experiments involving diverse models with various architectures.

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

Although large language models (LLMs) have shown great potential in recommender systems, the prohibitive computational costs for fine-tuning LLMs on entire datasets hinder their successful deployment in real-world scenarios. To develop affordable and effective LLM-based recommender systems, we focus on the task of coreset selection which identifies a small subset of fine-tuning data to optimize the test loss, thereby facilitating efficient LLMs' fine-tuning. Although there exist some intuitive solutions of subset selection, including distribution-based and importance-based approaches, they often lead to suboptimal performance due to the misalignment with downstream fine-tuning objectives or weak generalization ability caused by individual-level sample selection. To overcome these challenges, we propose GORACS, which is a novel Group-level Optimal tRAnsport-guided Coreset Selection framework for LLM-based recommender systems. GORACS is designed based on two key principles for coreset selection: 1) selecting the subsets that minimize the test loss to align with fine-tuning objectives, and 2) enhancing model generalization through group-level data selection. Corresponding to these two principles, GORACS has two key components: 1) a Proxy Optimization Objective (POO) leveraging optimal transport and gradient information to bound the intractable test loss, thus reducing computational costs by avoiding repeated LLM retraining, and 2) a two-stage Initialization-Then-Refinement Algorithm (ITRA) for efficient group-level selection. Our extensive experiments across diverse recommendation datasets and tasks validate that GORACS significantly reduces fine-tuning costs of LLMs while achieving superior performance over the state-of-the-art baselines and full data training. The source code of GORACS are available at https://github.com/Mithas-114/GORACS.

In this study, we investigate the DIstribution Correction Estimation (DICE) methods, an important line of work in offline reinforcement learning (RL) and imitation learning (IL). DICE-based methods impose state-action-level behavior constraint, which is an ideal choice for offline learning. However, they typically perform much worse than current state-of-the-art (SOTA) methods that solely use action-level behavior constraint. After revisiting DICE-based methods, we find there exist two gradient terms when learning the value function using true-gradient update: forward gradient (taken on the current state) and backward gradient (taken on the next state). Using forward gradient bears a large similarity to many offline RL methods, and thus can be regarded as applying action-level constraint. However, directly adding the backward gradient may degenerate or cancel out its effect if these two gradients have conflicting directions. To resolve this issue, we propose a simple yet effective modification that projects the backward gradient onto the normal plane of the forward gradient, resulting in an orthogonal-gradient update, a new learning rule for DICE-based methods. We conduct thorough theoretical analyses and find that the projected backward gradient brings state-level behavior regularization, which reveals the mystery of DICE-based methods: the value learning objective does try to impose state-action-level constraint, but needs to be used in a corrected way. Through toy examples and extensive experiments on complex offline RL and IL tasks, we demonstrate that DICE-based methods using orthogonal-gradient updates (O-DICE) achieve SOTA performance and great robustness.

Training neural networks requires significant computational resources and energy. Methods like mixed-precision and quantization-aware training reduce bit usage, yet they still depend heavily on computationally expensive gradient-based optimization. In this work, we propose a paradigm shift: eliminate gradients altogether. One might hope that, in a finite quantized space, finding optimal weights with out gradients would be easier but we theoretically prove that this problem is NP-hard even in simple settings where the continuous case is efficiently solvable. To address this, we introduce a novel heuristic optimization framework that avoids full weight updates and significantly improves efficiency. Empirically, our method achieves performance comparable to that of full-precision gradient-based training on standard datasets and architectures, while using up to 3x less energy and requiring up to 5x fewer parameter updates.

Explaining the output of a deep network remains a challenge. In the case of an image classifier, one type of explanation is to identify pixels that strongly influence the final decision. A starting point for this strategy is the gradient of the class score function with respect to the input image. This gradient can be interpreted as a sensitivity map, and there are several techniques that elaborate on this basic idea. This paper makes two contributions: it introduces SmoothGrad, a simple method that can help visually sharpen gradient-based sensitivity maps, and it discusses lessons in the visualization of these maps. We publish the code for our experiments and a website with our results.

In recent years, various powerful policy gradient algorithms have been proposed in deep reinforcement learning. While all these algorithms build on the Policy Gradient Theorem, the specific design choices differ significantly across algorithms. We provide a holistic overview of on-policy policy gradient algorithms to facilitate the understanding of both their theoretical foundations and their practical implementations. In this overview, we include a detailed proof of the continuous version of the Policy Gradient Theorem, convergence results and a comprehensive discussion of practical algorithms. We compare the most prominent algorithms on continuous control environments and provide insights on the benefits of regularization. All code is available at https://github.com/Matt00n/PolicyGradientsJax.

We study the problem of attributing the prediction of a deep network to its input features, a problem previously studied by several other works. We identify two fundamental axioms---Sensitivity and Implementation Invariance that attribution methods ought to satisfy. We show that they are not satisfied by most known attribution methods, which we consider to be a fundamental weakness of those methods. We use the axioms to guide the design of a new attribution method called Integrated Gradients. Our method requires no modification to the original network and is extremely simple to implement; it just needs a few calls to the standard gradient operator. We apply this method to a couple of image models, a couple of text models and a chemistry model, demonstrating its ability to debug networks, to extract rules from a network, and to enable users to engage with models better.

Test-time alignment of Large Language Models (LLMs) to human preferences offers a flexible way to generate responses aligned to diverse objectives without extensive retraining of LLMs. Existing methods achieve alignment to multiple objectives simultaneously (e.g., instruction-following, helpfulness, conciseness) by optimizing their corresponding reward functions. However, they often rely on predefined weights or optimize for averages, sacrificing one objective for another and leading to unbalanced outcomes. To address this, we introduce Robust Multi-Objective Decoding (RMOD), a novel inference-time algorithm that optimizes for improving worst-case rewards. RMOD formalizes the robust decoding problem as a maximin two-player game between reward weights and the sampling policy, solving for the Nash equilibrium. We show that the game reduces to a convex optimization problem to find the worst-case weights, while the best response policy can be computed analytically. We also introduce a practical RMOD variant designed for efficient decoding with contemporary LLMs, incurring minimal computational overhead compared to non-robust Multi-Objective Decoding (MOD) methods. Our experimental results showcase the effectiveness of RMOD in generating responses equitably aligned with diverse objectives, outperforming baselines up to 20%.

There are two widely known issues with properly training Recurrent Neural Networks, the vanishing and the exploding gradient problems detailed in Bengio et al. (1994). In this paper we attempt to improve the understanding of the underlying issues by exploring these problems from an analytical, a geometric and a dynamical systems perspective. Our analysis is used to justify a simple yet effective solution. We propose a gradient norm clipping strategy to deal with exploding gradients and a soft constraint for the vanishing gradients problem. We validate empirically our hypothesis and proposed solutions in the experimental section.

We introduce a variational reasoning framework for language models that treats thinking traces as latent variables and optimizes them through variational inference. Starting from the evidence lower bound (ELBO), we extend it to a multi-trace objective for tighter bounds and propose a forward-KL formulation that stabilizes the training of the variational posterior. We further show that rejection sampling finetuning and binary-reward RL, including GRPO, can be interpreted as local forward-KL objectives, where an implicit weighting by model accuracy naturally arises from the derivation and reveals a previously unnoticed bias toward easier questions. We empirically validate our method on the Qwen 2.5 and Qwen 3 model families across a wide range of reasoning tasks. Overall, our work provides a principled probabilistic perspective that unifies variational inference with RL-style methods and yields stable objectives for improving the reasoning ability of language models. Our code is available at https://github.com/sail-sg/variational-reasoning.

Exploration bonuses in reinforcement learning guide long-horizon exploration by defining custom intrinsic objectives. Several exploration objectives like count-based bonuses, pseudo-counts, and state-entropy maximization are non-stationary and hence are difficult to optimize for the agent. While this issue is generally known, it is usually omitted and solutions remain under-explored. The key contribution of our work lies in transforming the original non-stationary rewards into stationary rewards through an augmented state representation. For this purpose, we introduce the Stationary Objectives For Exploration (SOFE) framework. SOFE requires identifying sufficient statistics for different exploration bonuses and finding an efficient encoding of these statistics to use as input to a deep network. SOFE is based on proposing state augmentations that expand the state space but hold the promise of simplifying the optimization of the agent's objective. We show that SOFE improves the performance of several exploration objectives, including count-based bonuses, pseudo-counts, and state-entropy maximization. Moreover, SOFE outperforms prior methods that attempt to stabilize the optimization of intrinsic objectives. We demonstrate the efficacy of SOFE in hard-exploration problems, including sparse-reward tasks, pixel-based observations, 3D navigation, and procedurally generated environments.

Most algorithms in reinforcement learning (RL) require that the objective is formalised with a Markovian reward function. However, it is well-known that certain tasks cannot be expressed by means of an objective in the Markov rewards formalism, motivating the study of alternative objective-specification formalisms in RL such as Linear Temporal Logic and Multi-Objective Reinforcement Learning. To date, there has not yet been any thorough analysis of how these formalisms relate to each other in terms of their expressivity. We fill this gap in the existing literature by providing a comprehensive comparison of 17 salient objective-specification formalisms. We place these formalisms in a preorder based on their expressive power, and present this preorder as a Hasse diagram. We find a variety of limitations for the different formalisms, and argue that no formalism is both dominantly expressive and straightforward to optimise with current techniques. For example, we prove that each of Regularised RL, (Outer) Nonlinear Markov Rewards, Reward Machines, Linear Temporal Logic, and Limit Average Rewards can express a task that the others cannot. The significance of our results is twofold. First, we identify important expressivity limitations to consider when specifying objectives for policy optimization. Second, our results highlight the need for future research which adapts reward learning to work with a greater variety of formalisms, since many existing reward learning methods assume that the desired objective takes a Markovian form. Our work contributes towards a more cohesive understanding of the costs and benefits of different RL objective-specification formalisms.

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.

Supervised fine-tuning (SFT) is the standard approach for post-training large language models (LLMs), yet it often shows limited generalization. We trace this limitation to its default training objective: negative log likelihood (NLL). While NLL is classically optimal when training from scratch, post-training operates in a different paradigm and could violate its optimality assumptions, where models already encode task-relevant priors and supervision can be long and noisy. To this end, we study a general family of probability-based objectives and characterize their effectiveness under different conditions. Through comprehensive experiments and extensive ablation studies across 7 model backbones, 14 benchmarks, and 3 domains, we uncover a critical dimension that governs objective behavior: the model-capability continuum. Near the model-strong end, prior-leaning objectives that downweight low-probability tokens (e.g., -p, -p^{10}, thresholded variants) consistently outperform NLL; toward the model-weak end, NLL dominates; in between, no single objective prevails. Our theoretical analysis further elucidates how objectives trade places across the continuum, providing a principled foundation for adapting objectives to model capability. Our code is available at https://github.com/GaotangLi/Beyond-Log-Likelihood.

Intervention-based model steering offers a lightweight and interpretable alternative to prompting and fine-tuning. However, by adapting strong optimization objectives from fine-tuning, current methods are susceptible to overfitting and often underperform, sometimes generating unnatural outputs. We hypothesize that this is because effective steering requires the faithful identification of internal model mechanisms, not the enforcement of external preferences. To this end, we build on the principles of distributed alignment search (DAS), the standard for causal variable localization, to propose a new steering method: Concept DAS (CDAS). While we adopt the core mechanism of DAS, distributed interchange intervention (DII), we introduce a novel distribution matching objective tailored for the steering task by aligning intervened output distributions with counterfactual distributions. CDAS differs from prior work in two main ways: first, it learns interventions via weak-supervised distribution matching rather than probability maximization; second, it uses DIIs that naturally enable bi-directional steering and allow steering factors to be derived from data, reducing the effort required for hyperparameter tuning and resulting in more faithful and stable control. On AxBench, a large-scale model steering benchmark, we show that CDAS does not always outperform preference-optimization methods but may benefit more from increased model scale. In two safety-related case studies, overriding refusal behaviors of safety-aligned models and neutralizing a chain-of-thought backdoor, CDAS achieves systematic steering while maintaining general model utility. These results indicate that CDAS is complementary to preference-optimization approaches and conditionally constitutes a robust approach to intervention-based model steering. Our code is available at https://github.com/colored-dye/concept_das.

LLM-based agents for machine learning engineering (MLE) predominantly rely on tree search, a form of gradient-free optimization that uses scalar validation scores to rank candidates. As LLM reasoning capabilities improve, exhaustive enumeration becomes increasingly inefficient compared to directed updates, analogous to how accurate gradients enable efficient descent over random search. We introduce Gome, an MLE agent that operationalizes gradient-based optimization. Gome maps structured diagnostic reasoning to gradient computation, success memory to momentum, and multi-trace execution to distributed optimization. Under a closed-world protocol that isolates architectural effects from external knowledge, Gome achieves a state-of-the-art 35.1\% any-medal rate on MLE-Bench with a restricted 12-hour budget on a single V100 GPU. Scaling experiments across 10 models reveal a critical crossover: with weaker models, tree search retains advantages by compensating for unreliable reasoning through exhaustive exploration; as reasoning capability strengthens, gradient-based optimization progressively outperforms, with the gap widening at frontier-tier models. Given the rapid advancement of reasoning-oriented LLMs, this positions gradient-based optimization as an increasingly favorable paradigm. We release our codebase and GPT-5 traces at https://github.com/microsoft/RD-Agent.

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.