ICLR 2025 Papers

Efficient inference in high-dimensional models is a central challenge in machine learning. We introduce the Gaussian Ensemble Belief Propagation (GEnBP) algorithm, which combines the strengths of the Ensemble Kalman Filter (EnKF) and Gaussian Belief Propagation (GaBP) to address this challenge. GEnBP updates ensembles of prior samples into posterior samples by passing low-rank local messages over the edges of a graphical model, enabling efficient handling of high-dimensional states, parameters, and complex, noisy, black-box generative processes. By utilizing local message passing within a graphical model structure, GEnBP effectively manages complex dependency structures and remains computationally efficient even when the ensemble size is much smaller than the inference dimension --- a common scenario in spatiotemporal modeling, image processing, and physical model inversion. We demonstrate that GEnBP can be applied to various problem structures, including data assimilation, system identification, and hierarchical models, and show through experiments that it outperforms existing belief propagation methods in terms of accuracy and computational efficiency. Supporting code is available at https://github.com/danmackinlay/GEnBP}{github.com/danmackinlay/GEnBP

Recent advancements in text-to-image generation models have dramatically enhanced the generation of photorealistic images from textual prompts, leading to an increased interest in personalized text-to-image applications, particularly in multi-subject scenarios. However, these advances are hindered by two main challenges: firstly, the need to accurately maintain the details of each referenced subject in accordance with the textual descriptions; and secondly, the difficulty in achieving a cohesive representation of multiple subjects in a single image without introducing inconsistencies. To address these concerns, our research introduces the MS-Diffusion framework for layout-guided zero-shot image personalization with multi-subjects. This innovative approach integrates grounding tokens with the feature resampler to maintain detail fidelity among subjects. With the layout guidance, MS-Diffusion further improves the cross-attention to adapt to the multi-subject inputs, ensuring that each subject condition acts on specific areas. The proposed multi-subject cross-attention orchestrates harmonious inter-subject compositions while preserving the control of texts. Comprehensive quantitative and qualitative experiments affirm that this method surpasses existing models in both image and text fidelity, promoting the development of personalized text-to-image generation.

Conventional wisdom attributes the success of Generative Flow Networks (GFlowNets) to their ability to exploit the compositional structure of the sample space for learning generalizable flow functions (Bengio et al., 2021). Despite the abundance of empirical evidence, formalizing this belief with verifiable non-vacuous statistical guarantees has remained elusive. We address this issue with the first data-dependent generalization bounds for GFlowNets. We also elucidate the negative impact of the state space size on the generalization performance of these models via Azuma-Hoeffding-type oracle PAC-Bayesian inequalities. We leverage our theoretical insights to design a novel distributed learning algorithm for GFlowNets, which we call *Subgraph Asynchronous Learning* (SAL). In a nutshell, SAL utilizes a divide-and-conquer strategy: multiple GFlowNets are trained in parallel on smaller subnetworks of the flow network, and then aggregated with an additional GFlowNet that allocates appropriate flow to each subnetwork. Our experiments with synthetic and real-world problems demonstrate the benefits of SAL over centralized training in terms of mode coverage and distribution matching.

The advent of large language models (LLMs) has revolutionized the field of text generation, producing outputs that closely mimic human-like writing. Although academic and industrial institutions have developed detectors to prevent the malicious usage of LLM-generated texts, other research has doubt about the robustness of these systems. To stress test these detectors, we introduce a humanized proxy-attack (HUMPA) strategy that effortlessly compromises LLMs, causing them to produce outputs that align with human-written text and mislead detection systems. Our method attacks the source model by leveraging a reinforcement learning (RL) fine-tuned humanized small language model (SLM) in the decoding phase. Through an in-depth analysis, we demonstrate that our attack strategy is capable of generating responses that are indistinguishable to detectors, preventing them from differentiating between machine-generated and human-written text. We conduct systematic evaluations on extensive datasets using proxy-attacked open-source models, including Llama2-13B, Llama3-70B, and Mixtral-8x7B in both white- and black-box settings. Our findings show that the proxy-attack strategy effectively deceives the leading detectors, resulting in an average AUROC drop of 70.4% across multiple datasets, with a maximum drop of 95.0% on a single dataset. Furthermore, in cross-discipline scenarios, our strategy also bypasses these detectors, leading to a significant relative decrease of up to 90.9%, while in cross-language scenario, the drop reaches 91.3%. Despite our proxy-attack strategy successfully bypassing the detectors with such significant relative drops, we find that the generation quality of the attacked models remains preserved, even within a modest utility budget, when compared to the text produced by the original, unattacked source model.

Large language models (LLMs) have achieved remarkable performance on vari- ous natural language tasks. However, they are trained on static corpora and their knowledge can become outdated quickly in the fast-changing world. This moti- vates the development of knowledge editing methods designed to update certain knowledge in LLMs without changing unrelated others. To make selective edits, previous efforts often sought to update a small amount of parameters in some spe- cific layer(s) of a LLM. Nonetheless, in challenging scenarios, they still fall short in making successful edits while preserving knowledge irrelevant to the updates simultaneously, resulting in a notable editing-locality trade-off. In this work, we question if the trade-offs are caused by the fact that parameter-based updates have a global effect, i.e., edited parameters affect all inputs indiscriminately. In light of this, we explore the feasibility of representation fine-tuning, which applied some linear update to a few representations in a learned subspace, for knowledge edit- ing. While being effective to enhance an LLM’s general ability as demonstrated in the previous work, we theoretically show that this linear update imposes a tension in editing-locality trade-off. Subsequently, BaFT is proposed to break the linear- ity. BaFT computes a weight for each basis that spans a dimension of the subspace based on the input representation. This input-dependent weighting mechanism al- lows BaFT to manage different types of knowledge in an adaptive way, thereby achieving a better editing-locality trade-off. Experiments on three LLMs with five editing benchmarks in diverse scenarios show the superiority of our method.

Abstract Top-k selection algorithms are fundamental in a wide range of applications, including high-performance computing, information retrieval, big data processing, and neural network model training. In this paper, we present RTop-K, a highly efficient parallel row-wise top-k selection algorithm specifically designed for GPUs. RTop-K leverages a binary search-based approach to optimize row-wise top-k selection, providing a scalable and accelerated solution. We conduct a detailed analysis of early stopping in our algorithm, showing that it effectively maintains the testing accuracy of neural network models while substantially improving performance. Our GPU implementation of RTop-K demonstrates superior performance over state-of-the-art row-wise top-k GPU implementations, achieving an average speed-up of up to 11.49× with early stopping and 7.29× without early stopping. Moreover, RTop-K accelerates the overall training workflow of MaxK-GNNs, delivering speed-ups ranging from 11.97% to 33.29% across different models and datasets.

As users increasingly seek guidance from LLMs for decision-making in daily life, many of these decisions are not clear-cut and depend significantly on the personal values and ethical standards of people. We present DailyDilemmas, a dataset of 1,360 moral dilemmas encountered in everyday life. Each dilemma presents two possible actions, along with affected parties and relevant human values for each action. Based on these dilemmas, we gather a repository of human values covering diverse everyday topics, such as interpersonal relationships, workplace, and environmental issues. With DailyDilemmas, we evaluate LLMs on these dilemmas to determine what action they will choose and the values represented by these action choices. Then, we analyze values through the lens of five theoretical frameworks inspired by sociology, psychology, and philosophy, including the World Values Survey, Moral Foundations Theory, Maslow's Hierarchy of Needs, Aristotle's Virtues, and Plutchik's Wheel of Emotions. For instance, we find LLMs are most aligned with self-expression over survival in World Values Survey and care over loyalty in Moral Foundations Theory. Interestingly, we find substantial preference differences in models for some core values. For example, for truthfulness, Mixtral-8x7B neglects it by 9.7% while GPT-4-turbo selects it by 9.4%. We also study the recent guidance released by OpenAI (ModelSpec), and Anthropic (Constitutional AI) to understand how their designated principles reflect their models' actual value prioritization when facing nuanced moral reasoning in daily-life settings. Finally, we find that end users cannot effectively steer such prioritization using system prompts.

Generalization in visual reinforcement learning (VRL) aims to learn agents that can adapt to test environments with unseen visual distractions. Despite advances in robust representations learning, many methods do not take into account the essential downstream task of sequential decision-making. This leads to representations that lack critical long-term information, impairing decision-making abilities in test environments. To tackle this problem, we propose a novel robust action-value representation learning (ROUSER) under the information bottleneck (IB) framework. ROUSER learns robust representations to capture long-term information from the decision-making objective (i.e., action values). Specifically, ROUSER uses IB to encode robust representations by maximizing their mutual information with action values for long-term information, while minimizing mutual information with state-action pairs to discard irrelevant features. As action values are unknown, ROUSER proposes to decompose robust representations of state-action pairs into one-step rewards and robust representations of subsequent pairs. Thus, it can use known rewards to compute the loss for robust representation learning. Moreover, we show that ROUSER accurately estimates action values using learned robust representations, making it applicable to various VRL algorithms. Experiments demonstrate that ROUSER outperforms several state-of-the-art methods in eleven out of twelve tasks, across both unseen background and color distractions.

Self-play methods have demonstrated remarkable success in enhancing model capabilities across various domains. In the context of Reinforcement Learning from Human Feedback (RLHF), self-play not only boosts Large Language Model (LLM) performance but also overcomes the limitations of traditional Bradley-Terry (BT) model assumptions by finding the Nash equilibrium (NE) of a preference-based, two-player constant-sum game. However, existing methods either guarantee only average-iterate convergence, incurring high storage and inference costs, or converge to the NE of a regularized game, failing to accurately reflect true human preferences. In this paper, we introduce Magnetic Preference Optimization (MPO), a novel approach capable of achieving last-iterate convergence to the NE of the original game, effectively overcoming the limitations of existing methods. Building upon Magnetic Mirror Descent (MMD), MPO attains a linear convergence rate, making it particularly suitable for fine-tuning LLMs. To ensure our algorithm is both theoretically sound and practically viable, we present a simple yet effective implementation that adapts the theoretical insights to the RLHF setting. Empirical results demonstrate that MPO can significantly enhance the performance of LLMs, highlighting the potential of self-play methods in alignment.

Reinforcement Learning (RL) has achieved remarkable success in various continuous control tasks, such as robot manipulation and locomotion. Different to mainstream RL which makes decisions at individual steps, recent studies have incorporated action repetition into RL, achieving enhanced action persistence with improved sample efficiency and superior performance. However, existing methods treat all action dimensions as a whole during repetition, ignoring variations among them. This constraint leads to inflexibility in decisions, which reduces policy agility with inferior effectiveness. In this work, we propose a novel repetition framework called SDAR, which implements Spatially Decoupled Action Repetition through performing closed-loop act-or-repeat selection for each action dimension individually. SDAR achieves more flexible repetition strategies, leading to an improved balance between action persistence and diversity. Compared to existing repetition frameworks, SDAR is more sample efficient with higher policy performance and reduced action fluctuation. Experiments are conducted on various continuous control scenarios, demonstrating the effectiveness of spatially decoupled repetition design proposed in this work.

Gradient-based interpretations often require an anchor point of comparison to avoid saturation in computing feature importance. We show that current baselines defined using static functions—constant mapping, averaging or blurring—inject harmful colour, texture or frequency assumptions that deviate from model behaviour. This leads to accumulation of irregular gradients, resulting in attribution maps that are biased, fragile and manipulable. Departing from the static approach, we propose $\texttt{UNI}$ to compute an (un)learnable, debiased and adaptive baseline by perturbing the input towards an $\textit{unlearning direction}$ of steepest ascent. Our method discovers reliable baselines and succeeds in erasing salient features, which in turn locally smooths the high-curvature decision boundaries. Our analyses point to unlearning as a promising avenue for generating faithful, efficient and robust interpretations.

In the broader context of deep learning, Multimodal Large Language Models have achieved significant breakthroughs by leveraging powerful Large Language Models as a backbone to align different modalities into the language space. A prime exemplification is the development of Video Large Language Models (Video-LLMs). While numerous advancements have been proposed to enhance the video understanding capabilities of these models, they are predominantly trained on questions generated directly from video content. However, in real-world scenarios, users often pose questions that extend beyond the informational scope of the video, highlighting the need for Video-LLMs to assess the relevance of the question. We demonstrate that even the best-performing Video-LLMs fail to reject unfit questions-not necessarily due to a lack of video understanding, but because they have not been trained to identify and refuse such questions. To address this limitation, we propose alignment for answerability, a framework that equips Video-LLMs with the ability to evaluate the relevance of a question based on the input video and appropriately decline to answer when the question exceeds the scope of the video, as well as an evaluation framework with a comprehensive set of metrics designed to measure model behavior before and after alignment. Furthermore, we present a pipeline for creating a dataset specifically tailored for alignment for answerability, leveraging existing video-description paired datasets.

We present GameNGen, the first game engine powered entirely by a neural model that also enables real-time interaction with a complex environment over long trajectories at high quality. When trained on the classic game DOOM, GameNGen extracts gameplay and uses it to generate a playable environment that can interactively simulate new trajectories. GameNGen runs at 20 frames per second on a single TPU and remains stable over extended multi-minute play sessions. Next frame prediction achieves a PSNR of 29.4, comparable to lossy JPEG compression. Human raters are only slightly better than random chance at distinguishing short clips of the game from clips of the simulation, even after 5 minutes of auto-regressive generation. GameNGen is trained in two phases: (1) an RL-agent learns to play the game and the training sessions are recorded, and (2) a diffusion model is trained to produce the next frame, conditioned on the sequence of past frames and actions. Conditioning augmentations help ensure stable auto-regressive generation over long trajectories, and decoder fine-tuning improves the fidelity of visual details and text.

Despite a plethora of anomaly detection models developed over the years, their ability to generalize to unseen anomalies remains an issue, particularly in critical systems. This paper aims to address this challenge by introducing Swift Hydra, a new framework for training an anomaly detection method based on generative AI and reinforcement learning (RL). Through featuring an RL policy that operates on the latent variables of a generative model, the framework synthesizes novel and diverse anomaly samples that are capable of bypassing a detection model. These generated synthetic samples are, in turn, used to augment the detection model, further improving its ability to handle challenging anomalies. Swift Hydra also incorporates Mamba models structured as a Mixture of Experts (MoE) to enable scalable adaptation of the number of Mamba experts based on data complexity, effectively capturing diverse feature distributions without increasing the model’s inference time. Empirical evaluations on ADBench benchmark demonstrate that Swift Hydra outperforms other state-of-the-art anomaly detection models while maintaining a relatively short inference time. From these results, our research highlights a new and auspicious paradigm of integrating RL and generative AI for advancing anomaly detection.

Quantum state property estimation (QPE) is a fundamental challenge in quantum many-body problems in physics and chemistry, involving the prediction of characteristics such as correlation and entanglement entropy through statistical analysis of quantum measurement data. Recent advances in deep learning have provided powerful solutions, predominantly using auto-regressive models. These models generally assume an intrinsic ordering among qubits, aiming to approximate the classical probability distribution through sequential training. However, unlike natural language, the entanglement structure of qubits lacks an inherent ordering, hurting the motivation of such models. In this paper, we introduce a novel, non-autoregressive generative model called \textbf{\model}, designed for \underline{\textbf{Qua}}ntum state property estimation using \underline{\textbf{Di}}ffusion \underline{\textbf{M}}odels. \model progressively denoises Gaussian noise into the distribution corresponding to the quantum state, encouraging equal, unbiased treatment of all qubits. \model learns to map physical variables to properties of the ground state of the parameterized Hamiltonian during offline training. Afterwards one can sample from the learned distribution conditioned on previously unseen physical variables to collect measurement records and employ post-processing to predict properties of unknown quantum states. We evaluate \model on large-scale QPE tasks using classically simulated data on the 1D anti-ferromagnetic Heisenberg model with the system size up to 100 qubits. Numerical results demonstrate that \model outperforms baseline models, particularly auto-regressive approaches, under conditions of limited measurement data during training and reduced sample complexity during inference.

The optimal transport (OT) problem has gained significant traction in modern machine learning for its ability to: (1) provide versatile metrics, such as Wasserstein distances and their variants, and (2) determine optimal couplings between probability measures. To reduce the computational complexity of OT solvers, methods like entropic regularization and sliced optimal transport have been proposed. The sliced OT framework improves efficiency by comparing one-dimensional projections (slices) of high-dimensional distributions. However, despite their computational efficiency, sliced-Wasserstein approaches lack a transportation plan between the input measures, limiting their use in scenarios requiring explicit coupling. In this paper, we address two key questions: Can a transportation plan be constructed between two probability measures using the sliced transport framework? If so, can this plan be used to define a metric between the measures? We propose a ‘lifting’ operation to extend one-dimensional optimal transport plans back to the original space of the measures. By computing the expectation of these lifted plans, we derive a new transportation plan, termed expected sliced transport (EST) plans. We further prove that using the EST plan to weight the sum of the individual Euclidean costs $\|x - y\|^p$ for moving from $x$ to $y$ results in a valid metric between the input discrete probability measures. Finally, we demonstrate the connection between our approach and the recently proposed min-SWGG, along with illustrative numerical examples that support our theoretical findings.

The Maximal Update Parametrization ($\mu$P) aims to make the optimal hyperparameters (HPs) of a model independent of its size, allowing them to be swept using a cheap proxy model rather than the full-size target model. We present a new scheme, u-$\mu$P, which improves upon $\mu$P by combining it with Unit Scaling, a method for designing models that makes them easy to train in low-precision. The two techniques have a natural affinity: $\mu$P ensures that the scale of activations is independent of model size, and Unit Scaling ensures that activations, weights and gradients begin training with a scale of one. This synthesis opens the door to a simpler scheme, whose default values are near-optimal. This in turn facilitates a more efficient sweeping strategy, with u-$\mu$P models reaching a lower loss than comparable $\mu$P models and working out-of-the-box in FP8.

Extensive research efforts have been put into characterizing and constructing maximally separating multiset and graph neural networks. However, recent empirical evidence suggests the notion of separation itself doesn't capture several interesting phenomena. On the one hand, the quality of this separation may be very weak, to the extent that the embeddings of "separable" objects might even be considered identical when using fixed finite precision. On the other hand, architectures which aren't capable of separation in theory, somehow achieve separation when taking the network to be wide enough. In this work, we address both of these issues, by proposing a novel pair-wise separation quality analysis framework which is based on an adaptation of Lipschitz and Hölder stability to parametric functions. The proposed framework, which we name Hölder in expectation, allows for separation quality analysis, without restricting the analysis to embeddings that can separate all the input space simultaneously. We prove that common sum-based models are lower-Hölder in expectation, with an exponent that decays rapidly with the network's depth . Our analysis leads to adversarial examples of graphs which can be separated by three 1-WL iterations, but cannot be separated in practice by standard maximally powerful Message Passing Neural Networks (MPNNs). To remedy this, we propose two novel MPNNs with improved separation quality, one of which is lower Lipschitz in expectation. We show these MPNNs can easily classify our adversarial examples, and compare favorably with standard MPNNs on standard graph learning tasks.

In the absence of extensive human-annotated data for complex reasoning tasks, self-improvement -- where models are trained on their own outputs -- has emerged as a primary method for enhancing performance. Recently, the approach to self-improvement has shifted toward a more dynamic, online fashion through iterative training processes. However, the critical factors underlying the mechanism of these self-improving methods remain poorly understood, such as under what conditions self-improvement is effective, and what are the bottlenecks in the current iterations. In this work, we identify and propose methods to monitor two pivotal factors in this iterative process: (1) the model's ability to explore and generate high-quality responses among multiple candidates (exploration); and (2) the reliability of external rewards in selecting the best responses from the generated outputs (exploitation). These factors are inherently moving targets throughout the self-improvement cycles, yet their dynamics are rarely discussed in prior research -- It remains unclear what impedes continual model enhancement after only a few iterations. Using mathematical reasoning as a case study, we begin with a quantitative analysis to track the dynamics of exploration and exploitation, discovering that a model's exploratory capabilities rapidly deteriorate over iterations, and the effectiveness of exploiting external rewards diminishes as well due to shifts in distribution from the original policy. Motivated by these findings, we introduce B-STaR, a Self-Taught Reasoning framework that autonomously adjusts configurations across iterations to Balance exploration and exploitation, thereby optimizing the self-teaching effectiveness based on the current policy model and available rewards. Our experiments in mathematical reasoning demonstrate that B-STaR not only enhances the model's exploratory capabilities throughout training but also achieves a more effective balance between exploration and exploitation, leading to superior performance. Crucially, this work deconstructs the opaque nature of self-training algorithms, elucidating the interpretable dynamics throughout the process and highlighting current limitations for future research to address.