Daily Papers

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.

Reinforcement learning (RL)-based fine-tuning has emerged as a powerful approach for aligning diffusion models with black-box objectives. Proximal policy optimization (PPO) is the most popular choice of method for policy optimization. While effective in terms of performance, PPO is highly sensitive to hyper-parameters and involves substantial computational overhead. REINFORCE, on the other hand, mitigates some computational complexities such as high memory overhead and sensitive hyper-parameter tuning, but has suboptimal performance due to high-variance and sample inefficiency. While the variance of the REINFORCE can be reduced by sampling multiple actions per input prompt and using a baseline correction term, it still suffers from sample inefficiency. To address these challenges, we systematically analyze the efficiency-effectiveness trade-off between REINFORCE and PPO, and propose leave-one-out PPO (LOOP), a novel RL for diffusion fine-tuning method. LOOP combines variance reduction techniques from REINFORCE, such as sampling multiple actions per input prompt and a baseline correction term, with the robustness and sample efficiency of PPO via clipping and importance sampling. Our results demonstrate that LOOP effectively improves diffusion models on various black-box objectives, and achieves a better balance between computational efficiency and performance.

Molecular discovery, when formulated as an optimization problem, presents significant computational challenges because optimization objectives can be non-differentiable. Evolutionary Algorithms (EAs), often used to optimize black-box objectives in molecular discovery, traverse chemical space by performing random mutations and crossovers, leading to a large number of expensive objective evaluations. In this work, we ameliorate this shortcoming by incorporating chemistry-aware Large Language Models (LLMs) into EAs. Namely, we redesign crossover and mutation operations in EAs using LLMs trained on large corpora of chemical information. We perform extensive empirical studies on both commercial and open-source models on multiple tasks involving property optimization, molecular rediscovery, and structure-based drug design, demonstrating that the joint usage of LLMs with EAs yields superior performance over all baseline models across single- and multi-objective settings. We demonstrate that our algorithm improves both the quality of the final solution and convergence speed, thereby reducing the number of required objective evaluations. Our code is available at http://github.com/zoom-wang112358/MOLLEO

Molecular optimization seeks to improve a molecule through small structural edits while preserving similarity to the starting compound. Recent language-model approaches typically treat this task as prompt-conditioned sequence generation. However, relying on natural language introduces an inherent data-scaling bottleneck, often leads to chemical hallucinations, and ignores the strong context dependence of fragment effects. We present FORGE, a two-stage framework that reformulates molecular optimization as context-aware local editing. By utilizing automatically mined, verified low-to-high edit pairs instead of expensive human text annotations, Stage 1 ranks candidate fragments by their property contribution under the full molecular context to inject chemical prior, and Stage 2 generates explicit fragment replacements. Built on a compact 0.6B language model, FORGE further adapts to unseen black-box objectives through in-context demonstrations. Across Prompt-MolOpt, PMO-1k and ChemCoTBench, FORGE consistently outperforms prior methods, including substantially larger language models and graph methods. These results highlight the value of explicit fragment-level supervision as a more easily obtainable, scalable, and hallucination-less alternative to natural language training.

While large language models (LLMs) exhibit remarkable capabilities across various tasks, they encounter potential security risks such as jailbreak attacks, which exploit vulnerabilities to bypass security measures and generate harmful outputs. Existing jailbreak strategies mainly focus on maximizing attack success rate (ASR), frequently neglecting other critical factors, including the relevance of the jailbreak response to the query and the level of stealthiness. This narrow focus on single objectives can result in ineffective attacks that either lack contextual relevance or are easily recognizable. In this work, we introduce BlackDAN, an innovative black-box attack framework with multi-objective optimization, aiming to generate high-quality prompts that effectively facilitate jailbreaking while maintaining contextual relevance and minimizing detectability. BlackDAN leverages Multiobjective Evolutionary Algorithms (MOEAs), specifically the NSGA-II algorithm, to optimize jailbreaks across multiple objectives including ASR, stealthiness, and semantic relevance. By integrating mechanisms like mutation, crossover, and Pareto-dominance, BlackDAN provides a transparent and interpretable process for generating jailbreaks. Furthermore, the framework allows customization based on user preferences, enabling the selection of prompts that balance harmfulness, relevance, and other factors. Experimental results demonstrate that BlackDAN outperforms traditional single-objective methods, yielding higher success rates and improved robustness across various LLMs and multimodal LLMs, while ensuring jailbreak responses are both relevant and less detectable.

Machine learning models are susceptible to adversarial perturbations: small changes to input that can cause large changes in output. It is also demonstrated that there exist input-agnostic perturbations, called universal adversarial perturbations, which can change the inference of target model on most of the data samples. However, existing methods to craft universal perturbations are (i) task specific, (ii) require samples from the training data distribution, and (iii) perform complex optimizations. Additionally, because of the data dependence, fooling ability of the crafted perturbations is proportional to the available training data. In this paper, we present a novel, generalizable and data-free approaches for crafting universal adversarial perturbations. Independent of the underlying task, our objective achieves fooling via corrupting the extracted features at multiple layers. Therefore, the proposed objective is generalizable to craft image-agnostic perturbations across multiple vision tasks such as object recognition, semantic segmentation, and depth estimation. In the practical setting of black-box attack scenario (when the attacker does not have access to the target model and it's training data), we show that our objective outperforms the data dependent objectives to fool the learned models. Further, via exploiting simple priors related to the data distribution, our objective remarkably boosts the fooling ability of the crafted perturbations. Significant fooling rates achieved by our objective emphasize that the current deep learning models are now at an increased risk, since our objective generalizes across multiple tasks without the requirement of training data for crafting the perturbations. To encourage reproducible research, we have released the codes for our proposed algorithm.

While existing alignment paradigms have been integral in developing large language models (LLMs), LLMs often learn an averaged human preference and struggle to model diverse preferences across cultures, demographics, and communities. We propose Modular Pluralism, a modular framework based on multi-LLM collaboration for pluralistic alignment: it "plugs into" a base LLM a pool of smaller but specialized community LMs, where models collaborate in distinct modes to flexibility support three modes of pluralism: Overton, steerable, and distributional. Modular Pluralism is uniquely compatible with black-box LLMs and offers the modular control of adding new community LMs for previously underrepresented communities. We evaluate Modular Pluralism with six tasks and four datasets featuring questions/instructions with value-laden and perspective-informed responses. Extensive experiments demonstrate that Modular Pluralism advances the three pluralism objectives across six black-box and open-source LLMs. Further analysis reveals that LLMs are generally faithful to the inputs from smaller community LLMs, allowing seamless patching by adding a new community LM to better cover previously underrepresented communities.

With few exceptions, neural networks have been relying on backpropagation and gradient descent as the inference engine in order to learn the model parameters, because the closed-form Bayesian inference for neural networks has been considered to be intractable. In this paper, we show how we can leverage the tractable approximate Gaussian inference's (TAGI) capabilities to infer hidden states, rather than only using it for inferring the network's parameters. One novel aspect it allows is to infer hidden states through the imposition of constraints designed to achieve specific objectives, as illustrated through three examples: (1) the generation of adversarial-attack examples, (2) the usage of a neural network as a black-box optimization method, and (3) the application of inference on continuous-action reinforcement learning. These applications showcase how tasks that were previously reserved to gradient-based optimization approaches can now be approached with analytically tractable inference

Offline model-based optimization aims to maximize a black-box objective function with a static dataset of designs and their scores. In this paper, we focus on biological sequence design to maximize some sequence score. A recent approach employs bidirectional learning, combining a forward mapping for exploitation and a backward mapping for constraint, and it relies on the neural tangent kernel (NTK) of an infinitely wide network to build a proxy model. Though effective, the NTK cannot learn features because of its parametrization, and its use prevents the incorporation of powerful pre-trained Language Models (LMs) that can capture the rich biophysical information in millions of biological sequences. We adopt an alternative proxy model, adding a linear head to a pre-trained LM, and propose a linearization scheme. This yields a closed-form loss and also takes into account the biophysical information in the pre-trained LM. In addition, the forward mapping and the backward mapping play different roles and thus deserve different weights during sequence optimization. To achieve this, we train an auxiliary model and leverage its weak supervision signal via a bi-level optimization framework to effectively learn how to balance the two mappings. Further, by extending the framework, we develop the first learning rate adaptation module Adaptive-eta, which is compatible with all gradient-based algorithms for offline model-based optimization. Experimental results on DNA/protein sequence design tasks verify the effectiveness of our algorithm. Our code is available~https://anonymous.4open.science/r/BIB-ICLR2023-Submission/README.md{here.}

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

In this paper, we introduce a novel approach for addressing the multi-objective optimization problem in large language model merging via black-box multi-objective optimization algorithms. The goal of model merging is to combine multiple models, each excelling in different tasks, into a single model that outperforms any of the individual source models. However, model merging faces two significant challenges: First, existing methods rely heavily on human knowledge or intuition. Second, it's difficult to obtain the great model merging configuration in limited evaluations. To address these challenges, we formalize model merging as a multi-objective optimization problem and propose an automated optimization approach named MM-MO. This method leverages multi-objective optimization algorithms to autonomously search for optimal merging configurations across various tasks, alleviating the need for human intervention. In MM-MO, a weak-to-strong method is employed to enhance the acquisition function, allowing previously evaluated superior configurations to guide the search for new ones. Meanwhile, Fisher information is applied to screen these configurations, increasing the possibility of identifying high-quality merging configuration. Additionally, we designed a sparsity metric as an additional optimization objective to enhance the model's generalization performance across different tasks. We conducted comprehensive experiments with other mainstream model merging methods, demonstrating that the proposed MM-MO algorithm is competitive and effective in achieving high-quality model merging.

We develop a method for generating causal post-hoc explanations of black-box classifiers based on a learned low-dimensional representation of the data. The explanation is causal in the sense that changing learned latent factors produces a change in the classifier output statistics. To construct these explanations, we design a learning framework that leverages a generative model and information-theoretic measures of causal influence. Our objective function encourages both the generative model to faithfully represent the data distribution and the latent factors to have a large causal influence on the classifier output. Our method learns both global and local explanations, is compatible with any classifier that admits class probabilities and a gradient, and does not require labeled attributes or knowledge of causal structure. Using carefully controlled test cases, we provide intuition that illuminates the function of our objective. We then demonstrate the practical utility of our method on image recognition tasks.

Controlled text generation is very important for the practical use of language models because it ensures that the produced text includes only the desired attributes from a specific domain or dataset. Existing methods, however, are inapplicable to black-box models or suffer a significant trade-off between controlling the generated text and maintaining its fluency. This paper introduces the Score-based Progressive Editor (ScoPE), a novel approach designed to overcome these issues. ScoPE modifies the context at the token level during the generation process of a backbone language model. This modification guides the subsequent text to naturally include the target attributes. To facilitate this process, ScoPE employs a training objective that maximizes a target score, thoroughly considering both the ability to guide the text and its fluency. Experimental results on diverse controlled generation tasks demonstrate that ScoPE can effectively regulate the attributes of the generated text while fully utilizing the capability of the backbone large language models. Our codes are available at https://github.com/ysw1021/ScoPE.

Although Deep Neural Networks (DNNs) have demonstrated excellent performance, they are vulnerable to adversarial patches that introduce perceptible and localized perturbations to the input. Generating adversarial patches on images has received much attention, while adversarial patches on videos have not been well investigated. Further, decision-based attacks, where attackers only access the predicted hard labels by querying threat models, have not been well explored on video models either, even if they are practical in real-world video recognition scenes. The absence of such studies leads to a huge gap in the robustness assessment for video models. To bridge this gap, this work first explores decision-based patch attacks on video models. We analyze that the huge parameter space brought by videos and the minimal information returned by decision-based models both greatly increase the attack difficulty and query burden. To achieve a query-efficient attack, we propose a spatial-temporal differential evolution (STDE) framework. First, STDE introduces target videos as patch textures and only adds patches on keyframes that are adaptively selected by temporal difference. Second, STDE takes minimizing the patch area as the optimization objective and adopts spatialtemporal mutation and crossover to search for the global optimum without falling into the local optimum. Experiments show STDE has demonstrated state-of-the-art performance in terms of threat, efficiency and imperceptibility. Hence, STDE has the potential to be a powerful tool for evaluating the robustness of video recognition models.

Despite the improved accuracy of deep neural networks, the discovery of adversarial examples has raised serious safety concerns. Most existing approaches for crafting adversarial examples necessitate some knowledge (architecture, parameters, etc.) of the network at hand. In this paper, we focus on image classifiers and propose a feature-guided black-box approach to test the safety of deep neural networks that requires no such knowledge. Our algorithm employs object detection techniques such as SIFT (Scale Invariant Feature Transform) to extract features from an image. These features are converted into a mutable saliency distribution, where high probability is assigned to pixels that affect the composition of the image with respect to the human visual system. We formulate the crafting of adversarial examples as a two-player turn-based stochastic game, where the first player's objective is to minimise the distance to an adversarial example by manipulating the features, and the second player can be cooperative, adversarial, or random. We show that, theoretically, the two-player game can con- verge to the optimal strategy, and that the optimal strategy represents a globally minimal adversarial image. For Lipschitz networks, we also identify conditions that provide safety guarantees that no adversarial examples exist. Using Monte Carlo tree search we gradually explore the game state space to search for adversarial examples. Our experiments show that, despite the black-box setting, manipulations guided by a perception-based saliency distribution are competitive with state-of-the-art methods that rely on white-box saliency matrices or sophisticated optimization procedures. Finally, we show how our method can be used to evaluate robustness of neural networks in safety-critical applications such as traffic sign recognition in self-driving cars.

We present Learning to Explain (LTX), a model-agnostic framework designed for providing post-hoc explanations for vision models. The LTX framework introduces an "explainer" model that generates explanation maps, highlighting the crucial regions that justify the predictions made by the model being explained. To train the explainer, we employ a two-stage process consisting of initial pretraining followed by per-instance finetuning. During both stages of training, we utilize a unique configuration where we compare the explained model's prediction for a masked input with its original prediction for the unmasked input. This approach enables the use of a novel counterfactual objective, which aims to anticipate the model's output using masked versions of the input image. Importantly, the LTX framework is not restricted to a specific model architecture and can provide explanations for both Transformer-based and convolutional models. Through our evaluations, we demonstrate that LTX significantly outperforms the current state-of-the-art in explainability across various metrics.

Vision Language Models (VLMs) have revolutionized the creation of generalist web agents, empowering them to autonomously complete diverse tasks on real-world websites, thereby boosting human efficiency and productivity. However, despite their remarkable capabilities, the safety and security of these agents against malicious attacks remain critically underexplored, raising significant concerns about their safe deployment. To uncover and exploit such vulnerabilities in web agents, we provide AdvWeb, a novel black-box attack framework designed against web agents. AdvWeb trains an adversarial prompter model that generates and injects adversarial prompts into web pages, misleading web agents into executing targeted adversarial actions such as inappropriate stock purchases or incorrect bank transactions, actions that could lead to severe real-world consequences. With only black-box access to the web agent, we train and optimize the adversarial prompter model using DPO, leveraging both successful and failed attack strings against the target agent. Unlike prior approaches, our adversarial string injection maintains stealth and control: (1) the appearance of the website remains unchanged before and after the attack, making it nearly impossible for users to detect tampering, and (2) attackers can modify specific substrings within the generated adversarial string to seamlessly change the attack objective (e.g., purchasing stocks from a different company), enhancing attack flexibility and efficiency. We conduct extensive evaluations, demonstrating that AdvWeb achieves high success rates in attacking SOTA GPT-4V-based VLM agent across various web tasks. Our findings expose critical vulnerabilities in current LLM/VLM-based agents, emphasizing the urgent need for developing more reliable web agents and effective defenses. Our code and data are available at https://ai-secure.github.io/AdvWeb/ .

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

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.

Distributed blackbox consensus optimization is a fundamental problem in multi-agent systems, where agents must improve a global objective using only local objective queries and limited neighbor communication. Existing methods largely rely on handcrafted update rules and static cooperation patterns, which often struggle to balance local adaptation, global coordination, and communication efficiency in heterogeneous nonconvex environments. In this paper, we take an initial step toward trajectory-driven self-design for distributed black-box consensus optimization. We first redesign the agent-level swarm dynamics with an adaptive internal mechanism tailored to decentralized consensus settings, improving the balance between exploration, convergence, and local escape. Built on top of this adaptive execution layer, we propose Learning to Act and Cooperate (LACMAS), a trajectorydriven framework in which large language models provide sparse highlevel guidance for shaping both agentinternal action behaviors and agentexternal cooperation patterns from historical optimization trajectories. We further introduce a phased cognitive scheduling strategy to activate different forms of adaptation in a resource-aware manner. Experiments on standard distributed black-box benchmarks and real-world distributed tasks show that LAC-MAS consistently improves solution quality, convergence efficiency, and communication efficiency over strong baselines, suggesting a practical route from handcrafted distributed coordination toward self-designing multi-agent optimization systems.

Despite promising performance on open-source large vision-language models (LVLMs), transfer-based targeted attacks often fail against black-box commercial LVLMs. Analyzing failed adversarial perturbations reveals that the learned perturbations typically originate from a uniform distribution and lack clear semantic details, resulting in unintended responses. This critical absence of semantic information leads commercial LVLMs to either ignore the perturbation entirely or misinterpret its embedded semantics, thereby causing the attack to fail. To overcome these issues, we notice that identifying core semantic objects is a key objective for models trained with various datasets and methodologies. This insight motivates our approach that refines semantic clarity by encoding explicit semantic details within local regions, thus ensuring interoperability and capturing finer-grained features, and by concentrating modifications on semantically rich areas rather than applying them uniformly. To achieve this, we propose a simple yet highly effective solution: at each optimization step, the adversarial image is cropped randomly by a controlled aspect ratio and scale, resized, and then aligned with the target image in the embedding space. Experimental results confirm our hypothesis. Our adversarial examples crafted with local-aggregated perturbations focused on crucial regions exhibit surprisingly good transferability to commercial LVLMs, including GPT-4.5, GPT-4o, Gemini-2.0-flash, Claude-3.5-sonnet, Claude-3.7-sonnet, and even reasoning models like o1, Claude-3.7-thinking and Gemini-2.0-flash-thinking. Our approach achieves success rates exceeding 90% on GPT-4.5, 4o, and o1, significantly outperforming all prior state-of-the-art attack methods. Our optimized adversarial examples under different configurations and training code are available at https://github.com/VILA-Lab/M-Attack.

Reinforcement learning from human feedback (RLHF) has emerged as the primary method for aligning large language models (LLMs) with human preferences. The RLHF process typically starts by training a reward model (RM) using human preference data. Conventional RMs are trained on pairwise responses to the same user request, with relative ratings indicating which response humans prefer. The trained RM serves as a proxy for human preferences. However, due to the black-box nature of RMs, their outputs lack interpretability, as humans cannot intuitively understand why an RM thinks a response is good or not. As RMs act as human preference proxies, we believe they should be human-interpretable to ensure that their internal decision processes are consistent with human preferences and to prevent reward hacking in LLM alignment. To build RMs with interpretable preferences, we propose a two-stage approach: i) train an Absolute-Rating Multi-Objective Reward Model (ArmoRM) with multi-dimensional absolute-rating data, each dimension corresponding to a human-interpretable objective (e.g., honesty, verbosity, safety); ii) employ a Mixture-of-Experts (MoE) strategy with a gating network that automatically selects the most suitable reward objectives based on the context. We efficiently trained an ArmoRM with Llama-3 8B and a gating network consisting of a shallow MLP on top of the ArmoRM. Our trained model, ArmoRM-Llama3-8B, obtains state-of-the-art performance on RewardBench, a benchmark evaluating RMs for language modeling. Notably, the performance of our model surpasses the LLM-as-a-judge method with GPT-4 judges by a margin, and approaches the performance of the much larger Nemotron-4 340B reward model.

We consider objective evaluation measures of saliency explanations for complex black-box machine learning models. We propose simple robust variants of two notions that have been considered in recent literature: (in)fidelity, and sensitivity. We analyze optimal explanations with respect to both these measures, and while the optimal explanation for sensitivity is a vacuous constant explanation, the optimal explanation for infidelity is a novel combination of two popular explanation methods. By varying the perturbation distribution that defines infidelity, we obtain novel explanations by optimizing infidelity, which we show to out-perform existing explanations in both quantitative and qualitative measurements. Another salient question given these measures is how to modify any given explanation to have better values with respect to these measures. We propose a simple modification based on lowering sensitivity, and moreover show that when done appropriately, we could simultaneously improve both sensitivity as well as fidelity.

Bayesian Optimization (BO) is widely and successfully adopted for solving optimization problems having an expensive-to-evaluate, black-box, and non-convex objective function. However, the vanilla BO algorithm is not able to exploit possible symmetries characterizing the target problem. An intuitive case is given by optimal location problems, whose decision variables refer to a finite set of points within a continuous space, with the order of points not affecting the value of the objective function. We refer to this setting as optimization over layouts to distinguish from optimization over point-clouds where, instead, the order of points counts. As an instance of optimization over layouts we consider a real-life industrial-relevant application, that is the optimization of the layout of an offshore wind farm: given identical wind turbines, switching any pair of them has not any effect on the annual energy production. Based on Optimal Transport theory, we propose a Permutation-Invariant BO approach, namely PIBO, proved to provide better wind farm layouts when compared to the vanilla BO approach while cutting computation time roughly in half.

Obtaining large pre-trained models that can be fine-tuned to new tasks with limited annotated samples has remained an open challenge for medical imaging data. While pre-trained deep networks on ImageNet and vision-language foundation models trained on web-scale data are prevailing approaches, their effectiveness on medical tasks is limited due to the significant domain shift between natural and medical images. To bridge this gap, we introduce LVM-Med, the first family of deep networks trained on large-scale medical datasets. We have collected approximately 1.3 million medical images from 55 publicly available datasets, covering a large number of organs and modalities such as CT, MRI, X-ray, and Ultrasound. We benchmark several state-of-the-art self-supervised algorithms on this dataset and propose a novel self-supervised contrastive learning algorithm using a graph-matching formulation. The proposed approach makes three contributions: (i) it integrates prior pair-wise image similarity metrics based on local and global information; (ii) it captures the structural constraints of feature embeddings through a loss function constructed via a combinatorial graph-matching objective; and (iii) it can be trained efficiently end-to-end using modern gradient-estimation techniques for black-box solvers. We thoroughly evaluate the proposed LVM-Med on 15 downstream medical tasks ranging from segmentation and classification to object detection, and both for the in and out-of-distribution settings. LVM-Med empirically outperforms a number of state-of-the-art supervised, self-supervised, and foundation models. For challenging tasks such as Brain Tumor Classification or Diabetic Retinopathy Grading, LVM-Med improves previous vision-language models trained on 1 billion masks by 6-7% while using only a ResNet-50.

Existing tasks fall short in evaluating reasoning ability of Large Language Models (LLMs) in an interactive, unknown environment. This deficiency leads to the isolated assessment of deductive, inductive, and abductive reasoning, neglecting the integrated reasoning process that is indispensable for humans discovery of real world. We introduce a novel evaluation paradigm, black-box interaction, to tackle this challenge. A black-box is defined by a hidden function that maps a specific set of inputs to outputs. LLMs are required to unravel the hidden function behind the black-box by interacting with it in given exploration turns, and reasoning over observed input-output pairs. Leveraging this idea, we build the Oracle benchmark which comprises 6 types of black-box task and 96 black-boxes. 19 modern LLMs are benchmarked. o3 ranks first in 5 of the 6 tasks, achieving over 70\% accuracy on most easy black-boxes. But it still struggles with some hard black-box tasks, where its average performance drops below 40\%. Further analysis indicates a universal difficulty among LLMs: They lack the high-level planning capability to develop efficient and adaptive exploration strategies for hypothesis refinement.

In the last years many accurate decision support systems have been constructed as black boxes, that is as systems that hide their internal logic to the user. This lack of explanation constitutes both a practical and an ethical issue. The literature reports many approaches aimed at overcoming this crucial weakness sometimes at the cost of scarifying accuracy for interpretability. The applications in which black box decision systems can be used are various, and each approach is typically developed to provide a solution for a specific problem and, as a consequence, delineating explicitly or implicitly its own definition of interpretability and explanation. The aim of this paper is to provide a classification of the main problems addressed in the literature with respect to the notion of explanation and the type of black box system. Given a problem definition, a black box type, and a desired explanation this survey should help the researcher to find the proposals more useful for his own work. The proposed classification of approaches to open black box models should also be useful for putting the many research open questions in perspective.

We consider the problem of finding an input to a stochastic black box function such that the scalar output of the black box function is as close as possible to a target value in the sense of the expected squared error. While the optimization of stochastic black boxes is classic in (robust) Bayesian optimization, the current approaches based on Gaussian processes predominantly focus either on i) maximization/minimization rather than target value optimization or ii) on the expectation, but not the variance of the output, ignoring output variations due to stochasticity in uncontrollable environmental variables. In this work, we fill this gap and derive acquisition functions for common criteria such as the expected improvement, the probability of improvement, and the lower confidence bound, assuming that aleatoric effects are Gaussian with known variance. Our experiments illustrate that this setting is compatible with certain extensions of Gaussian processes, and show that the thus derived acquisition functions can outperform classical Bayesian optimization even if the latter assumptions are violated. An industrial use case in billet forging is presented.

Pretrained language models sometimes possess knowledge that we do not wish them to, including memorized personal information and knowledge that could be used to harm people. They can also output toxic or harmful text. To mitigate these safety and informational issues, we propose an attack-and-defense framework for studying the task of deleting sensitive information directly from model weights. We study direct edits to model weights because (1) this approach should guarantee that particular deleted information is never extracted by future prompt attacks, and (2) it should protect against whitebox attacks, which is necessary for making claims about safety/privacy in a setting where publicly available model weights could be used to elicit sensitive information. Our threat model assumes that an attack succeeds if the answer to a sensitive question is located among a set of B generated candidates, based on scenarios where the information would be insecure if the answer is among B candidates. Experimentally, we show that even state-of-the-art model editing methods such as ROME struggle to truly delete factual information from models like GPT-J, as our whitebox and blackbox attacks can recover "deleted" information from an edited model 38% of the time. These attacks leverage two key observations: (1) that traces of deleted information can be found in intermediate model hidden states, and (2) that applying an editing method for one question may not delete information across rephrased versions of the question. Finally, we provide new defense methods that protect against some extraction attacks, but we do not find a single universally effective defense method. Our results suggest that truly deleting sensitive information is a tractable but difficult problem, since even relatively low attack success rates have potentially severe societal implications for real-world deployment of language models.

This paper studies the black-box optimization task which aims to find the maxima of a black-box function using a static set of its observed input-output pairs. This is often achieved via learning and optimizing a surrogate function with that offline data. Alternatively, it can also be framed as an inverse modeling task that maps a desired performance to potential input candidates that achieve it. Both approaches are constrained by the limited amount of offline data. To mitigate this limitation, we introduce a new perspective that casts offline optimization as a distributional translation task. This is formulated as learning a probabilistic bridge transforming an implicit distribution of low-value inputs (i.e., offline data) into another distribution of high-value inputs (i.e., solution candidates). Such probabilistic bridge can be learned using low- and high-value inputs sampled from synthetic functions that resemble the target function. These synthetic functions are constructed as the mean posterior of multiple Gaussian processes fitted with different parameterizations on the offline data, alleviating the data bottleneck. The proposed approach is evaluated on an extensive benchmark comprising most recent methods, demonstrating significant improvement and establishing a new state-of-the-art performance. Our code is publicly available at https://github.com/cuong-dm/ROOT.

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

We introduce Evolution Guided General Optimization via Low-rank Learning (EGGROLL), an evolution strategies (ES) algorithm designed to scale backprop-free optimization to large population sizes for modern large neural network architectures with billions of parameters. ES is a set of powerful blackbox optimisation methods that can handle non-differentiable or noisy objectives with excellent scaling potential through parallelisation. Na{ï}ve ES becomes prohibitively expensive at scale due to the computational and memory costs associated with generating matrix perturbations EinR^{mtimes n} and the batched matrix multiplications needed to compute per-member forward passes. EGGROLL overcomes these bottlenecks by generating random matrices Ain R^{mtimes r}, Bin R^{ntimes r} with rll min(m,n) to form a low-rank matrix perturbation A B^top that are used in place of the full-rank perturbation E. As the overall update is an average across a population of N workers, this still results in a high-rank update but with significant memory and computation savings, reducing the auxiliary storage from mn to r(m+n) per layer and the cost of a forward pass from O(mn) to O(r(m+n)) when compared to full-rank ES. A theoretical analysis reveals our low-rank update converges to the full-rank update at a fast Oleft(1{r}right) rate. Our experiments show that (1) EGGROLL does not compromise the performance of ES in tabula-rasa RL settings, despite being faster, (2) it is competitive with GRPO as a technique for improving LLM reasoning, and (3) EGGROLL enables stable pre-training of nonlinear recurrent language models that operate purely in integer datatypes.

LLMs trained on massive datasets may inadvertently acquire sensitive information such as personal details and potentially harmful content. This risk is further heightened in multimodal LLMs as they integrate information from multiple modalities (image and text). Adversaries can exploit this knowledge through multimodal prompts to extract sensitive details. Evaluating how effectively MLLMs can forget such information (targeted unlearning) necessitates the creation of high-quality, well-annotated image-text pairs. While prior work on unlearning has focused on text, multimodal unlearning remains underexplored. To address this gap, we first introduce a multimodal unlearning benchmark, UnLOK-VQA (Unlearning Outside Knowledge VQA), as well as an attack-and-defense framework to evaluate methods for deleting specific multimodal knowledge from MLLMs. We extend a visual question-answering dataset using an automated pipeline that generates varying-proximity samples for testing generalization and specificity, followed by manual filtering for maintaining high quality. We then evaluate six defense objectives against seven attacks (four whitebox, three blackbox), including a novel whitebox method leveraging interpretability of hidden states. Our results show multimodal attacks outperform text- or image-only ones, and that the most effective defense removes answer information from internal model states. Additionally, larger models exhibit greater post-editing robustness, suggesting that scale enhances safety. UnLOK-VQA provides a rigorous benchmark for advancing unlearning in MLLMs.

We present a novel approach for attacking black-box large language models (LLMs) by exploiting their ability to express confidence in natural language. Existing black-box attacks require either access to continuous model outputs like logits or confidence scores (which are rarely available in practice), or rely on proxy signals from other models. Instead, we demonstrate how to prompt LLMs to express their internal confidence in a way that is sufficiently calibrated to enable effective adversarial optimization. We apply our general method to three attack scenarios: adversarial examples for vision-LLMs, jailbreaks and prompt injections. Our attacks successfully generate malicious inputs against systems that only expose textual outputs, thereby dramatically expanding the attack surface for deployed LLMs. We further find that better and larger models exhibit superior calibration when expressing confidence, creating a concerning security paradox where model capability improvements directly enhance vulnerability. Our code is available at this [link](https://github.com/zj-jayzhang/black_box_llm_optimization).

Black-box risk scoring models permeate our lives, yet are typically proprietary or opaque. We propose Distill-and-Compare, a model distillation and comparison approach to audit such models. To gain insight into black-box models, we treat them as teachers, training transparent student models to mimic the risk scores assigned by black-box models. We compare the student model trained with distillation to a second un-distilled transparent model trained on ground-truth outcomes, and use differences between the two models to gain insight into the black-box model. Our approach can be applied in a realistic setting, without probing the black-box model API. We demonstrate the approach on four public data sets: COMPAS, Stop-and-Frisk, Chicago Police, and Lending Club. We also propose a statistical test to determine if a data set is missing key features used to train the black-box model. Our test finds that the ProPublica data is likely missing key feature(s) used in COMPAS.

Future AI systems could conceal their capabilities ('sandbagging') during evaluations, potentially misleading developers and auditors. We stress-tested sandbagging detection techniques using an auditing game. First, a red team fine-tuned five models, some of which conditionally underperformed, as a proxy for sandbagging. Second, a blue team used black-box, model-internals, or training-based approaches to identify sandbagging models. We found that the blue team could not reliably discriminate sandbaggers from benign models. Black-box approaches were defeated by effective imitation of a weaker model. Linear probes, a model-internals approach, showed more promise but their naive application was vulnerable to behaviours instilled by the red team. We also explored capability elicitation as a strategy for detecting sandbagging. Although Prompt-based elicitation was not reliable, training-based elicitation consistently elicited full performance from the sandbagging models, using only a single correct demonstration of the evaluation task. However the performance of benign models was sometimes also raised, so relying on elicitation as a detection strategy was prone to false-positives. In the short-term, we recommend developers remove potential sandbagging using on-distribution training for elicitation. In the longer-term, further research is needed to ensure the efficacy of training-based elicitation, and develop robust methods for sandbagging detection. We open source our model organisms at https://github.com/AI-Safety-Institute/sandbagging_auditing_games and select transcripts and results at https://huggingface.co/datasets/sandbagging-games/evaluation_logs . A demo illustrating the game can be played at https://sandbagging-demo.far.ai/ .

Offline optimization has recently emerged as an increasingly popular approach to mitigate the prohibitively expensive cost of online experimentation. The key idea is to learn a surrogate of the black-box function that underlines the target experiment using a static (offline) dataset of its previous input-output queries. Such an approach is, however, fraught with an out-of-distribution issue where the learned surrogate becomes inaccurate outside the offline data regimes. To mitigate this, existing offline optimizers have proposed numerous conditioning techniques to prevent the learned surrogate from being too erratic. Nonetheless, such conditioning strategies are often specific to particular surrogate or search models, which might not generalize to a different model choice. This motivates us to develop a model-agnostic approach instead, which incorporates a notion of model sharpness into the training loss of the surrogate as a regularizer. Our approach is supported by a new theoretical analysis demonstrating that reducing surrogate sharpness on the offline dataset provably reduces its generalized sharpness on unseen data. Our analysis extends existing theories from bounding generalized prediction loss (on unseen data) with loss sharpness to bounding the worst-case generalized surrogate sharpness with its empirical estimate on training data, providing a new perspective on sharpness regularization. Our extensive experimentation on a diverse range of optimization tasks also shows that reducing surrogate sharpness often leads to significant improvement, marking (up to) a noticeable 9.6% performance boost. Our code is publicly available at https://github.com/cuong-dm/IGNITE

We focus on the problem of black-box adversarial attacks, where the aim is to generate adversarial examples for deep learning models solely based on information limited to output label~(hard label) to a queried data input. We propose a simple and efficient Bayesian Optimization~(BO) based approach for developing black-box adversarial attacks. Issues with BO's performance in high dimensions are avoided by searching for adversarial examples in a structured low-dimensional subspace. We demonstrate the efficacy of our proposed attack method by evaluating both ell_infty and ell_2 norm constrained untargeted and targeted hard label black-box attacks on three standard datasets - MNIST, CIFAR-10 and ImageNet. Our proposed approach consistently achieves 2x to 10x higher attack success rate while requiring 10x to 20x fewer queries compared to the current state-of-the-art black-box adversarial attacks.

The CASH problem has been widely studied in the context of automated configurations of machine learning (ML) pipelines and various solvers and toolkits are available. However, CASH solvers do not directly handle black-box constraints such as fairness, robustness or other domain-specific custom constraints. We present our recent approach [Liu, et al., 2020] that leverages the ADMM optimization framework to decompose CASH into multiple small problems and demonstrate how ADMM facilitates incorporation of black-box constraints.

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

We investigate learning the equilibria in non-stationary multi-agent systems and address the challenges that differentiate multi-agent learning from single-agent learning. Specifically, we focus on games with bandit feedback, where testing an equilibrium can result in substantial regret even when the gap to be tested is small, and the existence of multiple optimal solutions (equilibria) in stationary games poses extra challenges. To overcome these obstacles, we propose a versatile black-box approach applicable to a broad spectrum of problems, such as general-sum games, potential games, and Markov games, when equipped with appropriate learning and testing oracles for stationary environments. Our algorithms can achieve Oleft(Delta^{1/4}T^{3/4}right) regret when the degree of nonstationarity, as measured by total variation Delta, is known, and Oleft(Delta^{1/5}T^{4/5}right) regret when Delta is unknown, where T is the number of rounds. Meanwhile, our algorithm inherits the favorable dependence on number of agents from the oracles. As a side contribution that may be independent of interest, we show how to test for various types of equilibria by a black-box reduction to single-agent learning, which includes Nash equilibria, correlated equilibria, and coarse correlated equilibria.

We introduce a gradient-based approach for the problem of Bayesian optimal experimental design to learn causal models in a batch setting -- a critical component for causal discovery from finite data where interventions can be costly or risky. Existing methods rely on greedy approximations to construct a batch of experiments while using black-box methods to optimize over a single target-state pair to intervene with. In this work, we completely dispose of the black-box optimization techniques and greedy heuristics and instead propose a conceptually simple end-to-end gradient-based optimization procedure to acquire a set of optimal intervention target-state pairs. Such a procedure enables parameterization of the design space to efficiently optimize over a batch of multi-target-state interventions, a setting which has hitherto not been explored due to its complexity. We demonstrate that our proposed method outperforms baselines and existing acquisition strategies in both single-target and multi-target settings across a number of synthetic datasets.

While Large Language Models (LLMs) have demonstrated enhanced capabilities in function-calling, these advancements primarily rely on accessing the functions' responses. This methodology is practical for simpler APIs but faces scalability issues with irreversible APIs that significantly impact the system, such as a database deletion API. Similarly, processes requiring extensive time for each API call and those necessitating forward planning, like automated action pipelines, present complex challenges. Furthermore, scenarios often arise where a generalized approach is needed because algorithms lack direct access to the specific implementations of these functions or secrets to use them. Traditional tool planning methods are inadequate in these cases, compelling the need to operate within black-box environments. Unlike their performance in tool manipulation, LLMs excel in black-box tasks, such as program synthesis. Therefore, we harness the program synthesis capabilities of LLMs to strategize tool usage in black-box settings, ensuring solutions are verified prior to implementation. We introduce TOPGUN, an ingeniously crafted approach leveraging program synthesis for black box tool planning. Accompanied by SwissNYF, a comprehensive suite that integrates black-box algorithms for planning and verification tasks, addressing the aforementioned challenges and enhancing the versatility and effectiveness of LLMs in complex API interactions. The public code for SwissNYF is available at https://github.com/iclr-dummy-user/SwissNYF.

A popular approach for sequential decision-making is to perform simulator-based search guided with Machine Learning (ML) methods like policy learning. On the other hand, model-relaxation heuristics can guide the search effectively if a full declarative model is available. In this work, we consider how a practitioner can improve ML-based black-box planning on settings where a complete symbolic model is not available. We show that specifying an incomplete STRIPS model that describes only part of the problem enables the use of relaxation heuristics. Our findings on several planning domains suggest that this is an effective way to improve ML-based black-box planning beyond collecting more data or tuning ML architectures.

We explore the use of Evolution Strategies (ES), a class of black box optimization algorithms, as an alternative to popular MDP-based RL techniques such as Q-learning and Policy Gradients. Experiments on MuJoCo and Atari show that ES is a viable solution strategy that scales extremely well with the number of CPUs available: By using a novel communication strategy based on common random numbers, our ES implementation only needs to communicate scalars, making it possible to scale to over a thousand parallel workers. This allows us to solve 3D humanoid walking in 10 minutes and obtain competitive results on most Atari games after one hour of training. In addition, we highlight several advantages of ES as a black box optimization technique: it is invariant to action frequency and delayed rewards, tolerant of extremely long horizons, and does not need temporal discounting or value function approximation.

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

The black-box nature of deep neural networks (DNN) has brought to attention the issues of transparency and fairness. Deep Reinforcement Learning (Deep RL or DRL), which uses DNN to learn its policy, value functions etc, is thus also subject to similar concerns. This paper proposes a way to circumvent the issues through the bottom-up design of neural networks with detailed interpretability, where each neuron or layer has its own meaning and utility that corresponds to humanly understandable concept. The framework introduced in this paper is called the Self Reward Design (SRD), inspired by the Inverse Reward Design, and this interpretable design can (1) solve the problem by pure design (although imperfectly) and (2) be optimized like a standard DNN. With deliberate human designs, we show that some RL problems such as lavaland and MuJoCo can be solved using a model constructed with standard NN components with few parameters. Furthermore, with our fish sale auction example, we demonstrate how SRD is used to address situations that will not make sense if black-box models are used, where humanly-understandable semantic-based decision is required.

Large language models (LLMs) have shown increasing power on various natural language processing (NLP) tasks. However, tuning these models for downstream tasks usually needs exorbitant costs or is unavailable due to commercial considerations. Recently, black-box tuning has been proposed to address this problem by optimizing task-specific prompts without accessing the gradients and hidden representations. However, most existing works have yet fully exploited the potential of gradient-free optimization under the scenario of few-shot learning. In this paper, we describe BBT-RGB, a suite of straightforward and complementary techniques for enhancing the efficiency and performance of black-box optimization. Specifically, our method includes three plug-and-play components: (1) Two-stage derivative-free optimization strategy that facilitates fast convergence and mitigates overfitting; (2) Automatic verbalizer construction with its novel usage under few-shot settings; (3) Better prompt initialization policy based on instruction search and auto-selected demonstration. Extensive experiments across various tasks on natural language understanding and inference demonstrate the effectiveness of our method. Our codes are publicly available at https://github.com/QiushiSun/BBT-RGB.

In this paper, we contend that a natural objective of representation learning is to compress and transform the distribution of the data, say sets of tokens, towards a low-dimensional Gaussian mixture supported on incoherent subspaces. The goodness of such a representation can be evaluated by a principled measure, called sparse rate reduction, that simultaneously maximizes the intrinsic information gain and extrinsic sparsity of the learned representation. From this perspective, popular deep network architectures, including transformers, can be viewed as realizing iterative schemes to optimize this measure. Particularly, we derive a transformer block from alternating optimization on parts of this objective: the multi-head self-attention operator compresses the representation by implementing an approximate gradient descent step on the coding rate of the features, and the subsequent multi-layer perceptron sparsifies the features. This leads to a family of white-box transformer-like deep network architectures, named CRATE, which are mathematically fully interpretable. We show, by way of a novel connection between denoising and compression, that the inverse to the aforementioned compressive encoding can be realized by the same class of CRATE architectures. Thus, the so-derived white-box architectures are universal to both encoders and decoders. Experiments show that these networks, despite their simplicity, indeed learn to compress and sparsify representations of large-scale real-world image and text datasets, and achieve performance very close to highly engineered transformer-based models: ViT, MAE, DINO, BERT, and GPT2. We believe the proposed computational framework demonstrates great potential in bridging the gap between theory and practice of deep learning, from a unified perspective of data compression. Code is available at: https://ma-lab-berkeley.github.io/CRATE .

In this paper, we contend that the objective of representation learning is to compress and transform the distribution of the data, say sets of tokens, towards a mixture of low-dimensional Gaussian distributions supported on incoherent subspaces. The quality of the final representation can be measured by a unified objective function called sparse rate reduction. From this perspective, popular deep networks such as transformers can be naturally viewed as realizing iterative schemes to optimize this objective incrementally. Particularly, we show that the standard transformer block can be derived from alternating optimization on complementary parts of this objective: the multi-head self-attention operator can be viewed as a gradient descent step to compress the token sets by minimizing their lossy coding rate, and the subsequent multi-layer perceptron can be viewed as attempting to sparsify the representation of the tokens. This leads to a family of white-box transformer-like deep network architectures which are mathematically fully interpretable. Despite their simplicity, experiments show that these networks indeed learn to optimize the designed objective: they compress and sparsify representations of large-scale real-world vision datasets such as ImageNet, and achieve performance very close to thoroughly engineered transformers such as ViT. Code is at https://github.com/Ma-Lab-Berkeley/CRATE.

Because it is difficult to precisely specify complex objectives, reinforcement learning policies are often optimized using proxy reward functions that only approximate the true goal. However, optimizing proxy rewards frequently leads to reward hacking: the optimized reward function ceases to be a good proxy and the resulting policy performs poorly with respect to the unspecified true reward. Principled solutions to reward hacking have been impeded by the lack of a good definition for the problem. To address this gap, we introduce a definition of reward hacking based on the correlation between proxy and true rewards for states and actions seen by a "base policy" that breaks down under optimization. We show that this definition captures reward hacking behavior across several realistic settings, including in reinforcement learning from human feedback (RLHF). Using our formulation, we show theoretically that regularization to the base policy can effectively prevent reward hacking. While the current practice in RLHF applies a KL penalty between action distributions for this purpose, our theory suggests regularizing the chi^2 divergence between the policies' occupancy measures can be more effective. We intuitively show the benefits of this type of regularization and demonstrate that it better mitigates reward hacking in practice across four realistic settings, including RLHF. Our code is available at https://github.com/cassidylaidlaw/orpo.

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.

Black box optimisation of an unknown function from expensive and noisy evaluations is a ubiquitous problem in machine learning, academic research and industrial production. An abstraction of the problem can be formulated as a kernel based bandit problem (also known as Bayesian optimisation), where a learner aims at optimising a kernelized function through sequential noisy observations. The existing work predominantly assumes feedback is immediately available; an assumption which fails in many real world situations, including recommendation systems, clinical trials and hyperparameter tuning. We consider a kernel bandit problem under stochastically delayed feedback, and propose an algorithm with mathcal{O}(Gamma_k(T)T+E[tau]) regret, where T is the number of time steps, Gamma_k(T) is the maximum information gain of the kernel with T observations, and tau is the delay random variable. This represents a significant improvement over the state of the art regret bound of mathcal{O}(Gamma_k(T)T+E[tau]Gamma_k(T)) reported in Verma et al. (2022). In particular, for very non-smooth kernels, the information gain grows almost linearly in time, trivializing the existing results. We also validate our theoretical results with simulations.

Parameterizing high-fidelity "digital twins" of batteries is a critical yet challenging inverse problem that hinders the pace of battery innovation. Prevailing methods formulate this as a black-box optimization (BBO) task, employing algorithms that are sample-inefficient and blind to the underlying physics. In this work, we introduce a new paradigm that reframes the inverse problem as a reasoning task, and present Battery-Sim-Agent, the first framework to deploy a Large Language Model (LLM) agent in a closed loop with a high-fidelity battery simulator. The agent mimics a human scientist's workflow: it interprets rich, multi-modal feedback from the simulator, forms physically-grounded hypotheses to explain discrepancies, and proposes structured parameter updates. On a systematically constructed benchmark suite spanning diverse battery chemistries, operating conditions, and difficulty levels, our agent significantly outperforms strong BBO baselines like Bayesian optimization in identifying accurate parameters. We further demonstrate the framework's capability in complex long-horizon degradation fitting tasks and validate its practical applicability on real-world battery datasets. Our results highlight the promise of LLM-agents as reasoning-based optimizers for scientific discovery and battery parameter estimation.

The lack of adversarial robustness has been recognized as an important issue for state-of-the-art machine learning (ML) models, e.g., deep neural networks (DNNs). Thereby, robustifying ML models against adversarial attacks is now a major focus of research. However, nearly all existing defense methods, particularly for robust training, made the white-box assumption that the defender has the access to the details of an ML model (or its surrogate alternatives if available), e.g., its architectures and parameters. Beyond existing works, in this paper we aim to address the problem of black-box defense: How to robustify a black-box model using just input queries and output feedback? Such a problem arises in practical scenarios, where the owner of the predictive model is reluctant to share model information in order to preserve privacy. To this end, we propose a general notion of defensive operation that can be applied to black-box models, and design it through the lens of denoised smoothing (DS), a first-order (FO) certified defense technique. To allow the design of merely using model queries, we further integrate DS with the zeroth-order (gradient-free) optimization. However, a direct implementation of zeroth-order (ZO) optimization suffers a high variance of gradient estimates, and thus leads to ineffective defense. To tackle this problem, we next propose to prepend an autoencoder (AE) to a given (black-box) model so that DS can be trained using variance-reduced ZO optimization. We term the eventual defense as ZO-AE-DS. In practice, we empirically show that ZO-AE- DS can achieve improved accuracy, certified robustness, and query complexity over existing baselines. And the effectiveness of our approach is justified under both image classification and image reconstruction tasks. Codes are available at https://github.com/damon-demon/Black-Box-Defense.

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.

Language models can distinguish between testing and deployment phases -- a capability known as evaluation awareness. This has significant safety and policy implications, potentially undermining the reliability of evaluations that are central to AI governance frameworks and voluntary industry commitments. In this paper, we study evaluation awareness in Llama-3.3-70B-Instruct. We show that linear probes can separate real-world evaluation and deployment prompts, suggesting that current models internally represent this distinction. We also find that current safety evaluations are correctly classified by the probes, suggesting that they already appear artificial or inauthentic to models. Our findings underscore the importance of ensuring trustworthy evaluations and understanding deceptive capabilities. More broadly, our work showcases how model internals may be leveraged to support blackbox methods in safety audits, especially for future models more competent at evaluation awareness and deception.

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

Global optimization of expensive, derivative-free black-box functions demands extreme sample efficiency and decision interpretability. While Large Language Models (LLMs) have shown broad capabilities, even state-of-the-art models remain limited in solving continuous black-box optimization tasks and struggle to maintain exploration-exploitation balance. We introduce GPTOpt, an optimization method that equips LLMs with continuous black-box optimization capabilities by fine-tuning Llama 3.1 8B on structured Bayesian optimization (BO) data, including surrogate model information. This provides an explainable framework calibrated to produce surrogate model outputs comparable to a Gaussian process, while keeping the advantages of flexible LLM-based optimization. On a variety of black-box optimization benchmarks, our model shows favorable performance compared to traditional optimizers and transformer-based alternatives, while providing important context and insight into the model's decisions.

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.

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

We study the feasibility of conducting alignment audits: investigations into whether models have undesired objectives. As a testbed, we train a language model with a hidden objective. Our training pipeline first teaches the model about exploitable errors in RLHF reward models (RMs), then trains the model to exploit some of these errors. We verify via out-of-distribution evaluations that the model generalizes to exhibit whatever behaviors it believes RMs rate highly, including ones not reinforced during training. We leverage this model to study alignment audits in two ways. First, we conduct a blind auditing game where four teams, unaware of the model's hidden objective or training, investigate it for concerning behaviors and their causes. Three teams successfully uncovered the model's hidden objective using techniques including interpretability with sparse autoencoders (SAEs), behavioral attacks, and training data analysis. Second, we conduct an unblinded follow-up study of eight techniques for auditing the model, analyzing their strengths and limitations. Overall, our work provides a concrete example of using alignment audits to discover a model's hidden objective and proposes a methodology for practicing and validating progress in alignment auditing.

The growing complexity of machine learning and deep learning models has led to an increased reliance on opaque "black box" systems, making it difficult to understand the rationale behind predictions. This lack of transparency is particularly challenging in high-stakes applications where interpretability is as important as accuracy. Post-hoc explanation methods are commonly used to interpret these models, but they are seldom rigorously evaluated, raising concerns about their reliability. The Python package xai_evals addresses this by providing a comprehensive framework for generating, benchmarking, and evaluating explanation methods across both tabular and image data modalities. It integrates popular techniques like SHAP, LIME, Grad-CAM, Integrated Gradients (IG), and Backtrace, while supporting evaluation metrics such as faithfulness, sensitivity, and robustness. xai_evals enhances the interpretability of machine learning models, fostering transparency and trust in AI systems. The library is open-sourced at https://pypi.org/project/xai-evals/ .

A critical problem in the field of post hoc explainability is the lack of a common foundational goal among methods. For example, some methods are motivated by function approximation, some by game theoretic notions, and some by obtaining clean visualizations. This fragmentation of goals causes not only an inconsistent conceptual understanding of explanations but also the practical challenge of not knowing which method to use when. In this work, we begin to address these challenges by unifying eight popular post hoc explanation methods (LIME, C-LIME, KernelSHAP, Occlusion, Vanilla Gradients, Gradients x Input, SmoothGrad, and Integrated Gradients). We show that these methods all perform local function approximation of the black-box model, differing only in the neighbourhood and loss function used to perform the approximation. This unification enables us to (1) state a no free lunch theorem for explanation methods, demonstrating that no method can perform optimally across all neighbourhoods, and (2) provide a guiding principle to choose among methods based on faithfulness to the black-box model. We empirically validate these theoretical results using various real-world datasets, model classes, and prediction tasks. By bringing diverse explanation methods into a common framework, this work (1) advances the conceptual understanding of these methods, revealing their shared local function approximation objective, properties, and relation to one another, and (2) guides the use of these methods in practice, providing a principled approach to choose among methods and paving the way for the creation of new ones.

Black-box finetuning is an emerging interface for adapting state-of-the-art language models to user needs. However, such access may also let malicious actors undermine model safety. To demonstrate the challenge of defending finetuning interfaces, we introduce covert malicious finetuning, a method to compromise model safety via finetuning while evading detection. Our method constructs a malicious dataset where every individual datapoint appears innocuous, but finetuning on the dataset teaches the model to respond to encoded harmful requests with encoded harmful responses. Applied to GPT-4, our method produces a finetuned model that acts on harmful instructions 99% of the time and avoids detection by defense mechanisms such as dataset inspection, safety evaluations, and input/output classifiers. Our findings question whether black-box finetuning access can be secured against sophisticated adversaries.

From a simple text prompt, generative-AI image models can create stunningly realistic and creative images bounded, it seems, by only our imagination. These models have achieved this remarkable feat thanks, in part, to the ingestion of billions of images collected from nearly every corner of the internet. Many creators have understandably expressed concern over how their intellectual property has been ingested without their permission or a mechanism to opt out of training. As a result, questions of fair use and copyright infringement have quickly emerged. We describe a method that allows us to determine if a model was trained on a specific image or set of images. This method is computationally efficient and assumes no explicit knowledge of the model architecture or weights (so-called black-box membership inference). We anticipate that this method will be crucial for auditing existing models and, looking ahead, ensuring the fairer development and deployment of generative AI models.

Large Language Models (LLMs) have already been widely adopted for automated algorithm design, demonstrating strong abilities in generating and evolving algorithms across various fields. Existing work has largely focused on examining their effectiveness in solving specific problems, with search strategies primarily guided by adaptive prompt designs. In this paper, through investigating the token-wise attribution of the prompts to LLM-generated algorithmic codes, we show that providing high-quality algorithmic code examples can substantially improve the performance of the LLM-driven optimization. Building upon this insight, we propose leveraging prior benchmark algorithms to guide LLM-driven optimization and demonstrate superior performance on two black-box optimization benchmarks: the pseudo-Boolean optimization suite (pbo) and the black-box optimization suite (bbob). Our findings highlight the value of integrating benchmarking studies to enhance both efficiency and robustness of the LLM-driven black-box optimization methods.

Deep neural networks (DNNs) have been shown to outperform traditional machine learning algorithms in a broad variety of application domains due to their effectiveness in modeling complex problems and handling high-dimensional datasets. Many real-life datasets, however, are of increasingly high dimensionality, where a large number of features may be irrelevant for both supervised and unsupervised learning tasks. The inclusion of such features would not only introduce unwanted noise but also increase computational complexity. Furthermore, due to high non-linearity and dependency among a large number of features, DNN models tend to be unavoidably opaque and perceived as black-box methods because of their not well-understood internal functioning. Their algorithmic complexity is often simply beyond the capacities of humans to understand the interplay among myriads of hyperparameters. A well-interpretable model can identify statistically significant features and explain the way they affect the model's outcome. In this paper, we propose an efficient method to improve the interpretability of black-box models for classification tasks in the case of high-dimensional datasets. First, we train a black-box model on a high-dimensional dataset to learn the embeddings on which the classification is performed. To decompose the inner working principles of the black-box model and to identify top-k important features, we employ different probing and perturbing techniques. We then approximate the behavior of the black-box model by means of an interpretable surrogate model on the top-k feature space. Finally, we derive decision rules and local explanations from the surrogate model to explain individual decisions. Our approach outperforms state-of-the-art methods like TabNet and XGboost when tested on different datasets with varying dimensionality between 50 and 20,000 w.r.t metrics and explainability.

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.

Recent work has proposed stateful defense models (SDMs) as a compelling strategy to defend against a black-box attacker who only has query access to the model, as is common for online machine learning platforms. Such stateful defenses aim to defend against black-box attacks by tracking the query history and detecting and rejecting queries that are "similar" and thus preventing black-box attacks from finding useful gradients and making progress towards finding adversarial attacks within a reasonable query budget. Recent SDMs (e.g., Blacklight and PIHA) have shown remarkable success in defending against state-of-the-art black-box attacks. In this paper, we show that SDMs are highly vulnerable to a new class of adaptive black-box attacks. We propose a novel adaptive black-box attack strategy called Oracle-guided Adaptive Rejection Sampling (OARS) that involves two stages: (1) use initial query patterns to infer key properties about an SDM's defense; and, (2) leverage those extracted properties to design subsequent query patterns to evade the SDM's defense while making progress towards finding adversarial inputs. OARS is broadly applicable as an enhancement to existing black-box attacks - we show how to apply the strategy to enhance six common black-box attacks to be more effective against current class of SDMs. For example, OARS-enhanced versions of black-box attacks improved attack success rate against recent stateful defenses from almost 0% to to almost 100% for multiple datasets within reasonable query budgets.

Recent Graphical User Interface (GUI) agents replicate the R1-Zero paradigm, coupling online Reinforcement Learning (RL) with explicit chain-of-thought reasoning prior to object grounding and thereby achieving substantial performance gains. In this paper, we first conduct extensive analysis experiments of three key components of that training pipeline: input design, output evaluation, and policy update-each revealing distinct challenges arising from blindly applying general-purpose RL without adapting to GUI grounding tasks. Input design: Current templates encourage the model to generate chain-of-thought reasoning, but longer chains unexpectedly lead to worse grounding performance. Output evaluation: Reward functions based on hit signals or box area allow models to exploit box size, leading to reward hacking and poor localization quality. Policy update: Online RL tends to overfit easy examples due to biases in length and sample difficulty, leading to under-optimization on harder cases. To address these issues, we propose three targeted solutions. First, we adopt a Fast Thinking Template that encourages direct answer generation, reducing excessive reasoning during training. Second, we incorporate a box size constraint into the reward function to mitigate reward hacking. Third, we revise the RL objective by adjusting length normalization and adding a difficulty-aware scaling factor, enabling better optimization on hard samples. Our GUI-G1-3B, trained on 17K public samples with Qwen2.5-VL-3B-Instruct, achieves 90.3% accuracy on ScreenSpot and 37.1% on ScreenSpot-Pro. This surpasses all prior models of similar size and even outperforms the larger UI-TARS-7B, establishing a new state-of-the-art in GUI agent grounding. The project repository is available at https://github.com/Yuqi-Zhou/GUI-G1.

In this paper, we present a pure-Python library called PyPop7 for black-box optimization (BBO). As population-based methods are becoming increasingly popular for BBO, our design goal is to provide a unified API and elegant implementations for them, particularly in high-dimensional cases. Since population-based methods suffer easily from the curse of dimensionality owing to their random sampling nature, various improvements have been proposed to alleviate this issue via exploiting possible problem structures: such as space decomposition, low-memory approximation, low-rank metric learning, variance reduction, ensemble of random subspaces, model self-adaptation, and smoothing. Now PyPop7 has covered these advances with >72 versions and variants of 13 BBO algorithm families from different research communities. Its open-source code and full-fledged documents are available at https://github.com/Evolutionary-Intelligence/pypop and https://pypop.readthedocs.io, respectively.

External audits of AI systems are increasingly recognized as a key mechanism for AI governance. The effectiveness of an audit, however, depends on the degree of system access granted to auditors. Recent audits of state-of-the-art AI systems have primarily relied on black-box access, in which auditors can only query the system and observe its outputs. However, white-box access to the system's inner workings (e.g., weights, activations, gradients) allows an auditor to perform stronger attacks, more thoroughly interpret models, and conduct fine-tuning. Meanwhile, outside-the-box access to its training and deployment information (e.g., methodology, code, documentation, hyperparameters, data, deployment details, findings from internal evaluations) allows for auditors to scrutinize the development process and design more targeted evaluations. In this paper, we examine the limitations of black-box audits and the advantages of white- and outside-the-box audits. We also discuss technical, physical, and legal safeguards for performing these audits with minimal security risks. Given that different forms of access can lead to very different levels of evaluation, we conclude that (1) transparency regarding the access and methods used by auditors is necessary to properly interpret audit results, and (2) white- and outside-the-box access allow for substantially more scrutiny than black-box access alone.

Gaining insight into how deep convolutional neural network models perform image classification and how to explain their outputs have been a concern to computer vision researchers and decision makers. These deep models are often referred to as black box due to low comprehension of their internal workings. As an effort to developing explainable deep learning models, several methods have been proposed such as finding gradients of class output with respect to input image (sensitivity maps), class activation map (CAM), and Gradient based Class Activation Maps (Grad-CAM). These methods under perform when localizing multiple occurrences of the same class and do not work for all CNNs. In addition, Grad-CAM does not capture the entire object in completeness when used on single object images, this affect performance on recognition tasks. With the intention to create an enhanced visual explanation in terms of visual sharpness, object localization and explaining multiple occurrences of objects in a single image, we present Smooth Grad-CAM++ Simple demo: http://35.238.22.135:5000/, a technique that combines methods from two other recent techniques---SMOOTHGRAD and Grad-CAM++. Our Smooth Grad-CAM++ technique provides the capability of either visualizing a layer, subset of feature maps, or subset of neurons within a feature map at each instance at the inference level (model prediction process). After experimenting with few images, Smooth Grad-CAM++ produced more visually sharp maps with better localization of objects in the given input images when compared with other methods.

Reinforcement learning is increasingly used for code-centric tasks. These tasks include code generation, summarization, understanding, repair, testing, and optimization. This trend is growing faster with large language models and autonomous agents. A key challenge is how to design reward signals that make sense for software. In many RL problems, the reward is a clear number. In software, this is often not possible. The goal is rarely a single numeric objective. Instead, rewards are usually proxies. Common proxies check if the code compiles, passes tests, or satisfies quality metrics. Many reward designs have been proposed for code-related tasks. However, the work is scattered across areas and papers. There is no single survey that brings these approaches together and shows the full landscape of reward design for RL in software. In this survey, we provide the first systematic and comprehensive review of reward engineering for RL in software tasks. We focus on existing methods and techniques. We structure the literature along three complementary dimensions, summarizing the reward-design choices within each. We conclude with challenges and recommendations in the reward design space for SE tasks.

Designing reward functions for efficiently guiding reinforcement learning (RL) agents toward specific behaviors is a complex task. This is challenging since it requires the identification of reward structures that are not sparse and that avoid inadvertently inducing undesirable behaviors. Naively modifying the reward structure to offer denser and more frequent feedback can lead to unintended outcomes and promote behaviors that are not aligned with the designer's intended goal. Although potential-based reward shaping is often suggested as a remedy, we systematically investigate settings where deploying it often significantly impairs performance. To address these issues, we introduce a new framework that uses a bi-level objective to learn behavior alignment reward functions. These functions integrate auxiliary rewards reflecting a designer's heuristics and domain knowledge with the environment's primary rewards. Our approach automatically determines the most effective way to blend these types of feedback, thereby enhancing robustness against heuristic reward misspecification. Remarkably, it can also adapt an agent's policy optimization process to mitigate suboptimalities resulting from limitations and biases inherent in the underlying RL algorithms. We evaluate our method's efficacy on a diverse set of tasks, from small-scale experiments to high-dimensional control challenges. We investigate heuristic auxiliary rewards of varying quality -- some of which are beneficial and others detrimental to the learning process. Our results show that our framework offers a robust and principled way to integrate designer-specified heuristics. It not only addresses key shortcomings of existing approaches but also consistently leads to high-performing solutions, even when given misaligned or poorly-specified auxiliary reward functions.

Recently, methods for skeleton-based human activity recognition have been shown to be vulnerable to adversarial attacks. However, these attack methods require either the full knowledge of the victim (i.e. white-box attacks), access to training data (i.e. transfer-based attacks) or frequent model queries (i.e. black-box attacks). All their requirements are highly restrictive, raising the question of how detrimental the vulnerability is. In this paper, we show that the vulnerability indeed exists. To this end, we consider a new attack task: the attacker has no access to the victim model or the training data or labels, where we coin the term hard no-box attack. Specifically, we first learn a motion manifold where we define an adversarial loss to compute a new gradient for the attack, named skeleton-motion-informed (SMI) gradient. Our gradient contains information of the motion dynamics, which is different from existing gradient-based attack methods that compute the loss gradient assuming each dimension in the data is independent. The SMI gradient can augment many gradient-based attack methods, leading to a new family of no-box attack methods. Extensive evaluation and comparison show that our method imposes a real threat to existing classifiers. They also show that the SMI gradient improves the transferability and imperceptibility of adversarial samples in both no-box and transfer-based black-box settings.

This paper is about the problem of learning a stochastic policy for generating an object (like a molecular graph) from a sequence of actions, such that the probability of generating an object is proportional to a given positive reward for that object. Whereas standard return maximization tends to converge to a single return-maximizing sequence, there are cases where we would like to sample a diverse set of high-return solutions. These arise, for example, in black-box function optimization when few rounds are possible, each with large batches of queries, where the batches should be diverse, e.g., in the design of new molecules. One can also see this as a problem of approximately converting an energy function to a generative distribution. While MCMC methods can achieve that, they are expensive and generally only perform local exploration. Instead, training a generative policy amortizes the cost of search during training and yields to fast generation. Using insights from Temporal Difference learning, we propose GFlowNet, based on a view of the generative process as a flow network, making it possible to handle the tricky case where different trajectories can yield the same final state, e.g., there are many ways to sequentially add atoms to generate some molecular graph. We cast the set of trajectories as a flow and convert the flow consistency equations into a learning objective, akin to the casting of the Bellman equations into Temporal Difference methods. We prove that any global minimum of the proposed objectives yields a policy which samples from the desired distribution, and demonstrate the improved performance and diversity of GFlowNet on a simple domain where there are many modes to the reward function, and on a molecule synthesis task.

Computer-Use Agents (CUAs) are an increasingly deployed class of agents that take actions on GUIs to accomplish user goals. In this paper, we show that CUAs consistently exhibit Blind Goal-Directedness (BGD): a bias to pursue goals regardless of feasibility, safety, reliability, or context. We characterize three prevalent patterns of BGD: (i) lack of contextual reasoning, (ii) assumptions and decisions under ambiguity, and (iii) contradictory or infeasible goals. We develop BLIND-ACT, a benchmark of 90 tasks capturing these three patterns. Built on OSWorld, BLIND-ACT provides realistic environments and employs LLM-based judges to evaluate agent behavior, achieving 93.75% agreement with human annotations. We use BLIND-ACT to evaluate nine frontier models, including Claude Sonnet and Opus 4, Computer-Use-Preview, and GPT-5, observing high average BGD rates (80.8%) across them. We show that BGD exposes subtle risks that arise even when inputs are not directly harmful. While prompting-based interventions lower BGD levels, substantial risk persists, highlighting the need for stronger training- or inference-time interventions. Qualitative analysis reveals observed failure modes: execution-first bias (focusing on how to act over whether to act), thought-action disconnect (execution diverging from reasoning), and request-primacy (justifying actions due to user request). Identifying BGD and introducing BLIND-ACT establishes a foundation for future research on studying and mitigating this fundamental risk and ensuring safe CUA deployment.

Aligning large language models to human preferences is inherently multidimensional, yet most pipelines collapse heterogeneous signals into a single optimizeable objective. We seek to answer what it would take to simultaneously align a model across various domains spanning those with: verifiable rewards (mathematical accuracy), non-verifiable subjective preferences (human values), and complex interactive scenarios (multi-turn AI tutoring dialogues). Such multi-objective reinforcement learning setups are often plagued by the individual objectives being at odds with each other, resulting in inefficient training and little user control during inference. We propose a unified framework that: (i) standardizes {process reward model} (PRM) training across both verifiable and non-verifiable settings to better supervise models' chain-of-thought reasoning; (ii) performs {multi-objective alignment} by training the LLM with our Multi-Action-Head DPO (MAH-DPO) and a vectorized reward where the dimensions of the vector correspond to the various objectives instead of a single scalar; and (iii) demonstrates how such a system provides fine-grained inference-time user control. Experiments across math reasoning, value alignment, and multi-turn dialogue show that our framework improves performance across multiple objectives simultaneously, while minimizing cross-objective trade-offs and enabling flexible inference time user control. The code can be found at https://github.com/pearls-lab/multiobj-align.

When the performance of a machine learning model varies over groups defined by sensitive attributes (e.g., gender or ethnicity), the performance disparity can be expressed in terms of the probability distributions of the input and output variables over each group. In this paper, we exploit this fact to reduce the disparate impact of a fixed classification model over a population of interest. Given a black-box classifier, we aim to eliminate the performance gap by perturbing the distribution of input variables for the disadvantaged group. We refer to the perturbed distribution as a counterfactual distribution, and characterize its properties for common fairness criteria. We introduce a descent algorithm to learn a counterfactual distribution from data. We then discuss how the estimated distribution can be used to build a data preprocessor that can reduce disparate impact without training a new model. We validate our approach through experiments on real-world datasets, showing that it can repair different forms of disparity without a significant drop in accuracy.

Machine Learning as a Service (MLaaS) is often provided as a pay-per-query, black-box system to clients. Such a black-box approach not only hinders open replication, validation, and interpretation of model results, but also makes it harder for white-hat researchers to identify vulnerabilities in the MLaaS systems. Model extraction is a promising technique to address these challenges by reverse-engineering black-box models. Since training data is typically unavailable for MLaaS models, this paper focuses on the realistic version of it: data-free model extraction. We propose a data-free model extraction approach, CaBaGe, to achieve higher model extraction accuracy with a small number of queries. Our innovations include (1) a novel experience replay for focusing on difficult training samples; (2) an ensemble of generators for steadily producing diverse synthetic data; and (3) a selective filtering process for querying the victim model with harder, more balanced samples. In addition, we create a more realistic setting, for the first time, where the attacker has no knowledge of the number of classes in the victim training data, and create a solution to learn the number of classes on the fly. Our evaluation shows that CaBaGe outperforms existing techniques on seven datasets -- MNIST, FMNIST, SVHN, CIFAR-10, CIFAR-100, ImageNet-subset, and Tiny ImageNet -- with an accuracy improvement of the extracted models by up to 43.13%. Furthermore, the number of queries required to extract a clone model matching the final accuracy of prior work is reduced by up to 75.7%.

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.

The purported "black box" nature of neural networks is a barrier to adoption in applications where interpretability is essential. Here we present DeepLIFT (Deep Learning Important FeaTures), a method for decomposing the output prediction of a neural network on a specific input by backpropagating the contributions of all neurons in the network to every feature of the input. DeepLIFT compares the activation of each neuron to its 'reference activation' and assigns contribution scores according to the difference. By optionally giving separate consideration to positive and negative contributions, DeepLIFT can also reveal dependencies which are missed by other approaches. Scores can be computed efficiently in a single backward pass. We apply DeepLIFT to models trained on MNIST and simulated genomic data, and show significant advantages over gradient-based methods. Video tutorial: http://goo.gl/qKb7pL, ICML slides: bit.ly/deeplifticmlslides, ICML talk: https://vimeo.com/238275076, code: http://goo.gl/RM8jvH.

Many deployed learned models are black boxes: given input, returns output. Internal information about the model, such as the architecture, optimisation procedure, or training data, is not disclosed explicitly as it might contain proprietary information or make the system more vulnerable. This work shows that such attributes of neural networks can be exposed from a sequence of queries. This has multiple implications. On the one hand, our work exposes the vulnerability of black-box neural networks to different types of attacks -- we show that the revealed internal information helps generate more effective adversarial examples against the black box model. On the other hand, this technique can be used for better protection of private content from automatic recognition models using adversarial examples. Our paper suggests that it is actually hard to draw a line between white box and black box models.

Note: This paper describes an older version of DeepLIFT. See https://arxiv.org/abs/1704.02685 for the newer version. Original abstract follows: The purported "black box" nature of neural networks is a barrier to adoption in applications where interpretability is essential. Here we present DeepLIFT (Learning Important FeaTures), an efficient and effective method for computing importance scores in a neural network. DeepLIFT compares the activation of each neuron to its 'reference activation' and assigns contribution scores according to the difference. We apply DeepLIFT to models trained on natural images and genomic data, and show significant advantages over gradient-based methods.

We describe PromptBoosting, a query-efficient procedure for building a text classifier from a neural language model (LM) without access to the LM's parameters, gradients, or hidden representations. This form of "black-box" classifier training has become increasingly important as the cost of training and inference in large-scale LMs grows. But existing black-box LM classifier learning approaches are themselves computationally inefficient, typically specializing LMs to the target task by searching in a large space of (discrete or continuous) prompts using zeroth-order optimization methods. Instead of directly optimizing in prompt space, PromptBoosting obtains a small pool of prompts via a gradient-free approach and then constructs a large pool of weak learners by pairing these prompts with different elements of the LM's output distribution. These weak learners are then ensembled using the AdaBoost algorithm. The entire learning process requires only a small number of forward passes and no backward pass. Experiments show that PromptBoosting achieves state-of-the-art performance in multiple black-box few-shot classification tasks, and matches or outperforms full fine-tuning in both few-shot and standard learning paradigms, while training 10x faster than existing black-box methods.

Designing learnable information-theoretic objectives for robot exploration remains challenging. Such objectives aim to guide exploration toward data that reduces uncertainty in model parameters, yet it is often unclear what information the collected data can actually reveal. Although reinforcement learning (RL) can optimize a given objective, constructing objectives that reflect parametric learnability is difficult in high-dimensional robotic systems. Many parameter directions are weakly observable or unidentifiable, and even when identifiable directions are selected, omitted directions can still influence exploration and distort information measures. To address this challenge, we propose Quasi-Optimal Experimental Design (Q{\footnotesize OED}), an adaptive information objective grounded in optimal experimental design. Q{\footnotesize OED} (i) performs eigenspace analysis of the Fisher information matrix to identify an observable subspace and select identifiable parameter directions, and (ii) modifies the exploration objective to emphasize these directions while suppressing nuisance effects from non-critical parameters. Under bounded nuisance influence and limited coupling between critical and nuisance directions, Q{\footnotesize OED} provides a constant-factor approximation to the ideal information objective that explores all parameters. We evaluate Q{\footnotesize OED} on simulated and real-world navigation and manipulation tasks, where identifiable-direction selection and nuisance suppression yield performance improvements of 35.23{\percent} and 21.98{\percent}, respectively. When integrated as an exploration objective in model-based policy optimization, Q{\footnotesize OED} further improves policy performance over established RL baselines.

We initiate the study of proper losses for evaluating generative models in the discrete setting. Unlike traditional proper losses, we treat both the generative model and the target distribution as black-boxes, only assuming ability to draw i.i.d. samples. We define a loss to be black-box proper if the generative distribution that minimizes expected loss is equal to the target distribution. Using techniques from statistical estimation theory, we give a general construction and characterization of black-box proper losses: they must take a polynomial form, and the number of draws from the model and target distribution must exceed the degree of the polynomial. The characterization rules out a loss whose expectation is the cross-entropy between the target distribution and the model. By extending the construction to arbitrary sampling schemes such as Poisson sampling, however, we show that one can construct such a loss.

Recent Meta-learning for Black-Box Optimization (MetaBBO) methods harness neural networks to meta-learn configurations of traditional black-box optimizers. Despite their success, they are inevitably restricted by the limitations of predefined hand-crafted optimizers. In this paper, we present Symbol, a novel framework that promotes the automated discovery of black-box optimizers through symbolic equation learning. Specifically, we propose a Symbolic Equation Generator (SEG) that allows closed-form optimization rules to be dynamically generated for specific tasks and optimization steps. Within Symbol, we then develop three distinct strategies based on reinforcement learning, so as to meta-learn the SEG efficiently. Extensive experiments reveal that the optimizers generated by Symbol not only surpass the state-of-the-art BBO and MetaBBO baselines, but also exhibit exceptional zero-shot generalization abilities across entirely unseen tasks with different problem dimensions, population sizes, and optimization horizons. Furthermore, we conduct in-depth analyses of our Symbol framework and the optimization rules that it generates, underscoring its desirable flexibility and interpretability.

Prompting interfaces allow users to quickly adjust the output of generative models in both vision and language. However, small changes and design choices in the prompt can lead to significant differences in the output. In this work, we develop a black-box framework for generating adversarial prompts for unstructured image and text generation. These prompts, which can be standalone or prepended to benign prompts, induce specific behaviors into the generative process, such as generating images of a particular object or generating high perplexity text.

Utility functions or their equivalents (value functions, objective functions, loss functions, reward functions, preference orderings) are a central tool in most current machine learning systems. These mechanisms for defining goals and guiding optimization run into practical and conceptual difficulty when there are independent, multi-dimensional objectives that need to be pursued simultaneously and cannot be reduced to each other. Ethicists have proved several impossibility theorems that stem from this origin; those results appear to show that there is no way of formally specifying what it means for an outcome to be good for a population without violating strong human ethical intuitions (in such cases, the objective function is a social welfare function). We argue that this is a practical problem for any machine learning system (such as medical decision support systems or autonomous weapons) or rigidly rule-based bureaucracy that will make high stakes decisions about human lives: such systems should not use objective functions in the strict mathematical sense. We explore the alternative of using uncertain objectives, represented for instance as partially ordered preferences, or as probability distributions over total orders. We show that previously known impossibility theorems can be transformed into uncertainty theorems in both of those settings, and prove lower bounds on how much uncertainty is implied by the impossibility results. We close by proposing two conjectures about the relationship between uncertainty in objectives and severe unintended consequences from AI systems.

Machine learning (ML) models, e.g., deep neural networks (DNNs), are vulnerable to adversarial examples: malicious inputs modified to yield erroneous model outputs, while appearing unmodified to human observers. Potential attacks include having malicious content like malware identified as legitimate or controlling vehicle behavior. Yet, all existing adversarial example attacks require knowledge of either the model internals or its training data. We introduce the first practical demonstration of an attacker controlling a remotely hosted DNN with no such knowledge. Indeed, the only capability of our black-box adversary is to observe labels given by the DNN to chosen inputs. Our attack strategy consists in training a local model to substitute for the target DNN, using inputs synthetically generated by an adversary and labeled by the target DNN. We use the local substitute to craft adversarial examples, and find that they are misclassified by the targeted DNN. To perform a real-world and properly-blinded evaluation, we attack a DNN hosted by MetaMind, an online deep learning API. We find that their DNN misclassifies 84.24% of the adversarial examples crafted with our substitute. We demonstrate the general applicability of our strategy to many ML techniques by conducting the same attack against models hosted by Amazon and Google, using logistic regression substitutes. They yield adversarial examples misclassified by Amazon and Google at rates of 96.19% and 88.94%. We also find that this black-box attack strategy is capable of evading defense strategies previously found to make adversarial example crafting harder.

Augmenting large language models (LLMs) with external tools has emerged as a promising approach to extend their utility, empowering them to solve practical tasks. Existing work typically empowers LLMs as tool users with a manually designed workflow, where the LLM plans a series of tools in a step-by-step manner, and sequentially executes each tool to obtain intermediate results until deriving the final answer. However, they suffer from two challenges in realistic scenarios: (1) The handcrafted control flow is often ad-hoc and constraints the LLM to local planning; (2) The LLM is instructed to use only manually demonstrated tools or well-trained Python functions, which limits its generalization to new tools. In this work, we first propose Automatic Tool Chain (ATC), a framework that enables the LLM to act as a multi-tool user, which directly utilizes a chain of tools through programming. To scale up the scope of the tools, we next propose a black-box probing method. This further empowers the LLM as a tool learner that can actively discover and document tool usages, teaching themselves to properly master new tools. For a comprehensive evaluation, we build a challenging benchmark named ToolFlow, which diverges from previous benchmarks by its long-term planning scenarios and complex toolset. Experiments on both existing datasets and ToolFlow illustrate the superiority of our framework. Analysis on different settings also validates the effectiveness and the utility of our black-box probing algorithm.

Frontier AI agents may pursue hidden goals while concealing their pursuit from oversight. Alignment training aims to prevent such behavior by reinforcing the correct goals, but alignment may not always succeed and can lead to unwanted side effects. We propose self-incrimination training, which instead trains agents to produce a visible signal when they covertly misbehave. We train GPT-4.1 and Gemini-2.0 agents to call a report_scheming() tool when behaving deceptively and measure their ability to cause harm undetected in out-of-distribution environments. Self-incrimination significantly reduces the undetected successful attack rate, outperforming matched-capability monitors and alignment baselines while preserving instruction hierarchy and incurring minimal safety tax on general capabilities. Unlike blackbox monitoring, self-incrimination performance is consistent across tasks regardless of how suspicious the misbehavior appears externally. The trained behavior persists under adversarial prompt optimization and generalizes to settings where agents pursue misaligned goals themselves rather than being instructed to misbehave. Our results suggest self-incrimination offers a viable path for reducing frontier misalignment risk, one that neither assumes misbehavior can be prevented nor that it can be reliably classified from the outside.

Sequential decision-making problems with multiple objectives arise naturally in practice and pose unique challenges for research in decision-theoretic planning and learning, which has largely focused on single-objective settings. This article surveys algorithms designed for sequential decision-making problems with multiple objectives. Though there is a growing body of literature on this subject, little of it makes explicit under what circumstances special methods are needed to solve multi-objective problems. Therefore, we identify three distinct scenarios in which converting such a problem to a single-objective one is impossible, infeasible, or undesirable. Furthermore, we propose a taxonomy that classifies multi-objective methods according to the applicable scenario, the nature of the scalarization function (which projects multi-objective values to scalar ones), and the type of policies considered. We show how these factors determine the nature of an optimal solution, which can be a single policy, a convex hull, or a Pareto front. Using this taxonomy, we survey the literature on multi-objective methods for planning and learning. Finally, we discuss key applications of such methods and outline opportunities for future work.

Deep learning models have shown their potential for several applications. However, most of the models are opaque and difficult to trust due to their complex reasoning - commonly known as the black-box problem. Some fields, such as medicine, require a high degree of transparency to accept and adopt such technologies. Consequently, creating explainable/interpretable models or applying post-hoc methods on classifiers to build trust in deep learning models are required. Moreover, deep learning methods can be used for segmentation tasks, which typically require hard-to-obtain, time-consuming manually-annotated segmentation labels for training. This paper introduces three inherently-explainable classifiers to tackle both of these problems as one. The localisation heatmaps provided by the networks -- representing the models' focus areas and being used in classification decision-making -- can be directly interpreted, without requiring any post-hoc methods to derive information for model explanation. The models are trained by using the input image and only the classification labels as ground-truth in a supervised fashion - without using any information about the location of the region of interest (i.e. the segmentation labels), making the segmentation training of the models weakly-supervised through classification labels. The final segmentation is obtained by thresholding these heatmaps. The models were employed for the task of multi-class brain tumour classification using two different datasets, resulting in the best F1-score of 0.93 for the supervised classification task while securing a median Dice score of 0.67pm0.08 for the weakly-supervised segmentation task. Furthermore, the obtained accuracy on a subset of tumour-only images outperformed the state-of-the-art glioma tumour grading binary classifiers with the best model achieving 98.7\% accuracy.

Prompt-based learning has been an effective paradigm for large pretrained language models (LLM), enabling few-shot or even zero-shot learning. Black-box prompt search has received growing interest recently for its distinctive properties of gradient-free optimization, proven particularly useful and powerful for model-as-a-service usage. However, the discrete nature and the complexity of combinatorial optimization hinder the efficiency of modern black-box approaches. Despite extensive research on search algorithms, the crucial aspect of search space design and optimization has been largely overlooked. In this paper, we first conduct a sensitivity analysis by prompting LLM, revealing that only a small number of tokens exert a disproportionate amount of influence on LLM predictions. Leveraging this insight, we propose the Clustering and Pruning for Efficient Black-box Prompt Search (ClaPS), a simple black-box search method that first clusters and prunes the search space to focus exclusively on influential prompt tokens. By employing even simple search methods within the pruned search space, ClaPS achieves state-of-the-art performance across various tasks and LLMs, surpassing the performance of complex approaches while significantly reducing search costs. Our findings underscore the critical role of search space design and optimization in enhancing both the usefulness and the efficiency of black-box prompt-based learning.

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

Model-based reinforcement learning (MBRL) has been shown to be a powerful framework for data-efficiently learning control of continuous tasks. Recent work in MBRL has mostly focused on using more advanced function approximators and planning schemes, with little development of the general framework. In this paper, we identify a fundamental issue of the standard MBRL framework -- what we call the objective mismatch issue. Objective mismatch arises when one objective is optimized in the hope that a second, often uncorrelated, metric will also be optimized. In the context of MBRL, we characterize the objective mismatch between training the forward dynamics model w.r.t.~the likelihood of the one-step ahead prediction, and the overall goal of improving performance on a downstream control task. For example, this issue can emerge with the realization that dynamics models effective for a specific task do not necessarily need to be globally accurate, and vice versa globally accurate models might not be sufficiently accurate locally to obtain good control performance on a specific task. In our experiments, we study this objective mismatch issue and demonstrate that the likelihood of one-step ahead predictions is not always correlated with control performance. This observation highlights a critical limitation in the MBRL framework which will require further research to be fully understood and addressed. We propose an initial method to mitigate the mismatch issue by re-weighting dynamics model training. Building on it, we conclude with a discussion about other potential directions of research for addressing this issue.

While deep learning has led to huge progress in complex image classification tasks like ImageNet, unexpected failure modes, e.g. via spurious features, call into question how reliably these classifiers work in the wild. Furthermore, for safety-critical tasks the black-box nature of their decisions is problematic, and explanations or at least methods which make decisions plausible are needed urgently. In this paper, we address these problems by generating images that optimize a classifier-derived objective using a framework for guided image generation. We analyze the decisions of image classifiers by visual counterfactual explanations (VCEs), detection of systematic mistakes by analyzing images where classifiers maximally disagree, and visualization of neurons and spurious features. In this way, we validate existing observations, e.g. the shape bias of adversarially robust models, as well as novel failure modes, e.g. systematic errors of zero-shot CLIP classifiers. Moreover, our VCEs outperform previous work while being more versatile.

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.

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.

Current LLM safety research predominantly focuses on mitigating Goal Hijacking, preventing attackers from redirecting a model's high-level objective (e.g., from "summarizing emails" to "phishing users"). In this paper, we argue that this perspective is incomplete and highlight a critical vulnerability in Reasoning Alignment. We propose a new adversarial paradigm: Reasoning Hijacking and instantiate it with Criteria Attack, which subverts model judgments by injecting spurious decision criteria without altering the high-level task goal. Unlike Goal Hijacking, which attempts to override the system prompt, Reasoning Hijacking accepts the high-level goal but manipulates the model's decision-making logic by injecting spurious reasoning shortcut. Though extensive experiments on three different tasks (toxic comment, negative review, and spam detection), we demonstrate that even newest models are prone to prioritize injected heuristic shortcuts over rigorous semantic analysis. The results are consistent over different backbones. Crucially, because the model's "intent" remains aligned with the user's instructions, these attacks can bypass defenses designed to detect goal deviation (e.g., SecAlign, StruQ), exposing a fundamental blind spot in the current safety landscape. Data and code are available at https://github.com/Yuan-Hou/criteria_attack

In this work, we study policy poisoning through state manipulation, also known as sensor spoofing, and focus specifically on the case of an agent forming a control policy through batch learning in a linear-quadratic (LQ) system. In this scenario, an attacker aims to trick the learner into implementing a targeted malicious policy by manipulating the batch data before the agent begins its learning process. An attack model is crafted to carry out the poisoning strategically, with the goal of modifying the batch data as little as possible to avoid detection by the learner. We establish an optimization framework to guide the design of such policy poisoning attacks. The presence of bi-linear constraints in the optimization problem requires the design of a computationally efficient algorithm to obtain a solution. Therefore, we develop an iterative scheme based on the Alternating Direction Method of Multipliers (ADMM) which is able to return solutions that are approximately optimal. Several case studies are used to demonstrate the effectiveness of the algorithm in carrying out the sensor-based attack on the batch-learning agent in LQ control systems.

Neural network-based optimization and control methods, often referred to as black-box approaches, are increasingly gaining attention in energy and manufacturing systems, particularly in situations where first-principles models are either unavailable or inaccurate. However, their non-convex nature significantly slows down the optimization and control processes, limiting their application in real-time decision-making processes. To address this challenge, we propose a novel Input Convex Long Short-Term Memory (IC-LSTM) network to enhance the computational efficiency of neural network-based optimization. Through two case studies employing real-time neural network-based optimization for optimizing energy and chemical systems, we demonstrate the superior performance of IC-LSTM-based optimization in terms of runtime. Specifically, in a real-time optimization problem of a real-world solar photovoltaic energy system at LHT Holdings in Singapore, IC-LSTM-based optimization achieved at least 4-fold speedup compared to conventional LSTM-based optimization. These results highlight the potential of IC-LSTM networks to significantly enhance the efficiency of neural network-based optimization and control in practical applications. Source code is available at https://github.com/killingbear999/ICLSTM.

With the surge of large-scale pre-trained models (PTMs), fine-tuning these models to numerous downstream tasks becomes a crucial problem. Consequently, parameter efficient transfer learning (PETL) of large models has grasped huge attention. While recent PETL methods showcase impressive performance, they rely on optimistic assumptions: 1) the entire parameter set of a PTM is available, and 2) a sufficiently large memory capacity for the fine-tuning is equipped. However, in most real-world applications, PTMs are served as a black-box API or proprietary software without explicit parameter accessibility. Besides, it is hard to meet a large memory requirement for modern PTMs. In this work, we propose black-box visual prompting (BlackVIP), which efficiently adapts the PTMs without knowledge about model architectures and parameters. BlackVIP has two components; 1) Coordinator and 2) simultaneous perturbation stochastic approximation with gradient correction (SPSA-GC). The Coordinator designs input-dependent image-shaped visual prompts, which improves few-shot adaptation and robustness on distribution/location shift. SPSA-GC efficiently estimates the gradient of a target model to update Coordinator. Extensive experiments on 16 datasets demonstrate that BlackVIP enables robust adaptation to diverse domains without accessing PTMs' parameters, with minimal memory requirements. Code: https://github.com/changdaeoh/BlackVIP

In science and medicine, model interpretations may be reported as discoveries of natural phenomena or used to guide patient treatments. In such high-stakes tasks, false discoveries may lead investigators astray. These applications would therefore benefit from control over the finite-sample error rate of interpretations. We reframe black box model interpretability as a multiple hypothesis testing problem. The task is to discover "important" features by testing whether the model prediction is significantly different from what would be expected if the features were replaced with uninformative counterfactuals. We propose two testing methods: one that provably controls the false discovery rate but which is not yet feasible for large-scale applications, and an approximate testing method which can be applied to real-world data sets. In simulation, both tests have high power relative to existing interpretability methods. When applied to state-of-the-art vision and language models, the framework selects features that intuitively explain model predictions. The resulting explanations have the additional advantage that they are themselves easy to interpret.

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

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%.

Training against white-box deception detectors has been proposed as a way to make AI systems honest. However, such training risks models learning to obfuscate their deception to evade the detector. Prior work has studied obfuscation only in artificial settings where models were directly rewarded for harmful output. We construct a realistic coding environment where reward hacking via hardcoding test cases naturally occurs, and show that obfuscation emerges in this setting. We introduce a taxonomy of possible outcomes when training against a deception detector. The model either remains honest, or becomes deceptive via two possible obfuscation strategies. (i) Obfuscated activations: the model outputs deceptive text while modifying its internal representations to no longer trigger the detector. (ii) Obfuscated policy: the model outputs deceptive text that evades the detector, typically by including a justification for the reward hack. Empirically, obfuscated activations arise from representation drift during RL, with or without a detector penalty. The probe penalty only incentivizes obfuscated policies; we theoretically show this is expected for policy gradient methods. Sufficiently high KL regularization and detector penalty can yield honest policies, establishing white-box deception detectors as viable training signals for tasks prone to reward hacking.

Deep neural networks for image classification remain vulnerable to adversarial examples -- small, imperceptible perturbations that induce misclassifications. In black-box settings, where only the final prediction is accessible, crafting targeted attacks that aim to misclassify into a specific target class is particularly challenging due to narrow decision regions. Current state-of-the-art methods often exploit the geometric properties of the decision boundary separating a source image and a target image rather than incorporating information from the images themselves. In contrast, we propose Targeted Edge-informed Attack (TEA), a novel attack that utilizes edge information from the target image to carefully perturb it, thereby producing an adversarial image that is closer to the source image while still achieving the desired target classification. Our approach consistently outperforms current state-of-the-art methods across different models in low query settings (nearly 70% fewer queries are used), a scenario especially relevant in real-world applications with limited queries and black-box access. Furthermore, by efficiently generating a suitable adversarial example, TEA provides an improved target initialization for established geometry-based attacks.

We provide the first formal definition of reward hacking, a phenomenon where optimizing an imperfect proxy reward function leads to poor performance according to the true reward function. We say that a proxy is unhackable if increasing the expected proxy return can never decrease the expected true return. Intuitively, it might be possible to create an unhackable proxy by leaving some terms out of the reward function (making it "narrower") or overlooking fine-grained distinctions between roughly equivalent outcomes, but we show this is usually not the case. A key insight is that the linearity of reward (in state-action visit counts) makes unhackability a very strong condition. In particular, for the set of all stochastic policies, two reward functions can only be unhackable if one of them is constant. We thus turn our attention to deterministic policies and finite sets of stochastic policies, where non-trivial unhackable pairs always exist, and establish necessary and sufficient conditions for the existence of simplifications, an important special case of unhackability. Our results reveal a tension between using reward functions to specify narrow tasks and aligning AI systems with human values.

Decision-based evasion attacks repeatedly query a black-box classifier to generate adversarial examples. Prior work measures the cost of such attacks by the total number of queries made to the classifier. We argue this metric is flawed. Most security-critical machine learning systems aim to weed out "bad" data (e.g., malware, harmful content, etc). Queries to such systems carry a fundamentally asymmetric cost: queries detected as "bad" come at a higher cost because they trigger additional security filters, e.g., usage throttling or account suspension. Yet, we find that existing decision-based attacks issue a large number of "bad" queries, which likely renders them ineffective against security-critical systems. We then design new attacks that reduce the number of bad queries by 1.5-7.3times, but often at a significant increase in total (non-bad) queries. We thus pose it as an open problem to build black-box attacks that are more effective under realistic cost metrics.

Recent AI algorithms are blackbox models whose decisions are difficult to interpret. eXplainable AI (XAI) seeks to address lack of AI interpretability and trust by explaining to customers their AI decision, e.g., decision to reject a loan application. The common wisdom is that regulating AI by mandating fully transparent XAI leads to greater social welfare. This paper challenges this notion through a game theoretic model for a policy-maker who maximizes social welfare, firms in a duopoly competition that maximize profits, and heterogenous consumers. The results show that XAI regulation may be redundant. In fact, mandating fully transparent XAI may make firms and customers worse off. This reveals a trade-off between maximizing welfare and receiving explainable AI outputs. We also discuss managerial implications for policy-maker and firms.

We investigate safe multi-agent reinforcement learning, where agents seek to collectively maximize an aggregate sum of local objectives while satisfying their own safety constraints. The objective and constraints are described by {\it general utilities}, i.e., nonlinear functions of the long-term state-action occupancy measure, which encompass broader decision-making goals such as risk, exploration, or imitations. The exponential growth of the state-action space size with the number of agents presents challenges for global observability, further exacerbated by the global coupling arising from agents' safety constraints. To tackle this issue, we propose a primal-dual method utilizing shadow reward and κ-hop neighbor truncation under a form of correlation decay property, where κ is the communication radius. In the exact setting, our algorithm converges to a first-order stationary point (FOSP) at the rate of Oleft(T^{-2/3}right). In the sample-based setting, we demonstrate that, with high probability, our algorithm requires mathcal{O}left(ε^{-3.5}right) samples to achieve an ε-FOSP with an approximation error of O(φ_0^{2κ}), where φ_0in (0,1). Finally, we demonstrate the effectiveness of our model through extensive numerical experiments.

Neural network models have a reputation for being black boxes. We propose to monitor the features at every layer of a model and measure how suitable they are for classification. We use linear classifiers, which we refer to as "probes", trained entirely independently of the model itself. This helps us better understand the roles and dynamics of the intermediate layers. We demonstrate how this can be used to develop a better intuition about models and to diagnose potential problems. We apply this technique to the popular models Inception v3 and Resnet-50. Among other things, we observe experimentally that the linear separability of features increase monotonically along the depth of the model.

Controlling emergent behavioral personas (e.g., sycophancy, hallucination) in Large Language Models (LLMs) is critical for AI safety, yet remains a persistent challenge. Existing solutions face a dilemma: manual prompt engineering is intuitive but unscalable and imprecise, while automatic optimization methods are effective but operate as "black boxes" with no interpretable connection to model internals. We propose a novel framework that adapts gradient ascent to LLMs, enabling targeted prompt discovery. In specific, we propose two methods, RESGA and SAEGA, that both optimize randomly initialized prompts to achieve better aligned representation with an identified persona direction. We introduce fluent gradient ascent to control the fluency of discovered persona steering prompts. We demonstrate RESGA and SAEGA's effectiveness across Llama 3.1, Qwen 2.5, and Gemma 3 for steering three different personas, sycophancy, hallucination, and myopic reward. Crucially, on sycophancy, our automatically discovered prompts achieve significant improvement (49.90% compared with 79.24%). By grounding prompt discovery in mechanistically meaningful features, our method offers a new paradigm for controllable and interpretable behavior modification.

Beyond minimizing a single training loss, many deep learning estimation pipelines rely on an auxiliary objective to quantify and encourage desirable properties of the model (e.g. performance on another dataset, robustness, agreement with a prior). Although the simplest approach to incorporating an auxiliary loss is to sum it with the training loss as a regularizer, recent works have shown that one can improve performance by blending the gradients beyond a simple sum; this is known as gradient surgery. We cast the problem as a constrained minimization problem where the auxiliary objective is minimized among the set of minimizers of the training loss. To solve this bilevel problem, we follow a parameter update direction that combines the training loss gradient and the orthogonal projection of the auxiliary gradient to the training gradient. In a setting where gradients come from mini-batches, we explain how, using a moving average of the training loss gradients, we can carefully maintain this critical orthogonality property. We demonstrate that our method, Bloop, can lead to much better performances on NLP and vision experiments than other gradient surgery methods without EMA.

Semantic text embedding is essential to many tasks in Natural Language Processing (NLP). While black-box models are capable of generating high-quality embeddings, their lack of interpretability limits their use in tasks that demand transparency. Recent approaches have improved interpretability by leveraging domain-expert-crafted or LLM-generated questions, but these methods rely heavily on expert input or well-prompt design, which restricts their generalizability and ability to generate discriminative questions across a wide range of tasks. To address these challenges, we introduce CQG-MBQA (Contrastive Question Generation - Multi-task Binary Question Answering), a general framework for producing interpretable semantic text embeddings across diverse tasks. Our framework systematically generates highly discriminative, low cognitive load yes/no questions through the CQG method and answers them efficiently with the MBQA model, resulting in interpretable embeddings in a cost-effective manner. We validate the effectiveness and interpretability of CQG-MBQA through extensive experiments and ablation studies, demonstrating that it delivers embedding quality comparable to many advanced black-box models while maintaining inherently interpretability. Additionally, CQG-MBQA outperforms other interpretable text embedding methods across various downstream tasks.