ICLR 2025 Papers

Model-based reinforcement learning (MBRL) seeks to enhance data efficiency by learning a model of the environment and generating synthetic rollouts from it. However, accumulated model errors during these rollouts can distort the data distribution, negatively impacting policy learning and hindering long-term planning. Thus, the accumulation of model errors is a key bottleneck in current MBRL methods. We propose Infoprop, a model-based rollout mechanism that separates aleatoric from epistemic model uncertainty and reduces the influence of the latter on the data distribution. Further, Infoprop keeps track of accumulated model errors along a model rollout and provides termination criteria to limit data corruption. We demonstrate the capabilities of Infoprop in the Infoprop-Dyna algorithm, reporting state-of-the-art performance in Dyna-style MBRL on common MuJoCo benchmark tasks while substantially increasing rollout length and data quality.

Diffusion models for Text-to-Image (T2I) conditional generation have recently achieved tremendous success. Yet, aligning these models with user’s intentions still involves a laborious trial-and-error process, and this challenging alignment problem has attracted considerable attention from the research community. In this work, instead of relying on fine-grained linguistic analyses of prompts, human annotation, or auxiliary vision-language models, we use Mutual Information (MI) to guide model alignment. In brief, our method uses self-supervised fine-tuning and relies on a point-wise MI estimation between prompts and images to create a synthetic fine-tuning set for improving model alignment. Our analysis indicates that our method is superior to the state-of-the-art, yet it only requires the pre-trained denoising network of the T2I model itself to estimate MI, and a simple fine-tuning strategy that improves alignment while maintaining image quality. Code available at https://github.com/Chao0511/mitune.

Most active learning research has focused on methods which perform well when many labels are available, but can be dramatically worse than random selection when label budgets are small. Other methods have focused on the low-budget regime, but do poorly as label budgets increase. As the line between "low" and "high" budgets varies by problem, this is a serious issue in practice. We propose *uncertainty coverage*, an objective which generalizes a variety of low- and high-budget objectives, as well as natural, hyperparameter-light methods to smoothly interpolate between low- and high-budget regimes. We call greedy optimization of the estimate Uncertainty Herding; this simple method is computationally fast, and we prove that it nearly optimizes the distribution-level coverage. In experimental validation across a variety of active learning tasks, our proposal matches or beats state-of-the-art performance in essentially all cases; it is the only method of which we are aware that reliably works well in both low- and high-budget settings.

Ensuring faithfulness to context in large language models (LLMs) and retrieval-augmented generation (RAG) systems is crucial for reliable deployment in real-world applications, as incorrect or unsupported information can erode user trust. Despite advancements on standard benchmarks, faithfulness hallucination—where models generate responses misaligned with the provided context—remains a significant challenge. In this work, we introduce FaithEval, a novel and comprehensive benchmark tailored to evaluate the faithfulness of LLMs in contextual scenarios across three diverse tasks: unanswerable, inconsistent, and counterfactual contexts. These tasks simulate real-world challenges where retrieval mechanisms may surface incomplete, contradictory, or fabricated information. FaithEval comprises 4.9K high-quality problems in total, validated through a rigorous four-stage context construction and validation framework, employing both LLM-based auto-evaluation and human validation. Our extensive study across a wide range of open-source and proprietary models reveals that even state-of-the-art models often struggle to remain faithful to the given context, and that larger models do not necessarily exhibit improved faithfulness. Code is available at: https://github.com/SalesforceAIResearch/FaithEval.

Watermark has been widely deployed by industry to detect AI-generated images. The robustness of such watermark-based detector against evasion attacks in the white-box and black-box settings is well understood in the literature. However, the robustness in the no-box setting is much less understood. In this work, we propose a new transfer evasion attack to image watermark in the no-box setting. Our transfer attack adds a perturbation to a watermarked image to evade multiple surrogate watermarking models trained by the attacker itself, and the perturbed watermarked image also evades the target watermarking model. Our major contribution is to show that, both theoretically and empirically, watermark-based AI-generated image detector based on existing watermarking methods is not robust to evasion attacks even if the attacker does not have access to the watermarking model nor the detection API. Our code is available at: https://github.com/hifi-hyp/Watermark-Transfer-Attack.

Vehicle trajectory prediction is a crucial aspect of autonomous driving, which requires extensive trajectory data to train prediction models to understand the complex, varied, and unpredictable patterns of vehicular interactions. However, acquiring real-world data is expensive, so we advocate using Large Language Models (LLMs) to generate abundant and realistic trajectories of interacting vehicles efficiently. These models rely on textual descriptions of vehicle-to-vehicle interactions on a map to produce the trajectories. We introduce Trajectory-LLM (Traj-LLM), a new approach that takes brief descriptions of vehicular interactions as input and generates corresponding trajectories. Unlike language-based approaches that translate text directly to trajectories, Traj-LLM uses reasonable driving behaviors to align the vehicle trajectories with the text. This results in an "interaction-behavior-trajectory" translation process. We have also created a new dataset, Language-to-Trajectory (L2T), which includes 240K textual descriptions of vehicle interactions and behaviors, each paired with corresponding map topologies and vehicle trajectory segments. By leveraging the L2T dataset, Traj-LLM can adapt interactive trajectories to diverse map topologies. Furthermore, Traj-LLM generates additional data that enhances downstream prediction models, leading to consistent performance improvements across public benchmarks. The source code is released at https://github.com/TJU-IDVLab/Traj-LLM.

In deep learning theory, a critical question is to understand how neural networks learn hierarchical features. In this work, we study the learning of hierarchical polynomials of multiple nonlinear features using three-layer neural networks. We examine a broad class of functions of the form $f^{\star}=g^{\star}\circ \mathbf{p}$, where $\mathbf{p}:\mathbb{R}^{d} \rightarrow \mathbb{R}^{r}$ represents multiple quadratic features with $r \ll d$ and $g^{\star}:\mathbb{R}^{r}\rightarrow \mathbb{R}$ is a polynomial of degree $p$. This can be viewed as a nonlinear generalization of the multi-index model, and also an expansion upon previous work on nonlinear feature learning that focused only on a single feature (i.e. $r = 1$). Our primary contribution shows that a three-layer neural network trained via layerwise gradient descent suffices for - complete recovery of the space spanned by the nonlinear features - efficient learning of the target function $f^{\star}=g^{\star}\circ \mathbf{p}$ or transfer learning of $f=g\circ \mathbf{p}$ with a different link function within $\widetilde{\mathcal{O}}(d^4)$ samples and polynomial time. For such hierarchical targets, our result substantially improves the sample complexity ${\Theta}(d^{2p})$ of the kernel methods, demonstrating the power of efficient feature learning. It is important to highlight that our results leverage novel techniques and thus manage to go beyond all prior settings such as single-index and multi-index models as well as models depending just on one nonlinear feature, contributing to a more comprehensive understanding of feature learning in deep learning.

In this work, we introduce a planning neural operator (PNO) for predicting the value function of a motion planning problem. We recast value function approximation as learning a single operator from the cost function space to the value function space, which is defined by an Eikonal partial differential equation (PDE). Therefore, our PNO model, despite being trained with a finite number of samples at coarse resolution, inherits the zero-shot super-resolution property of neural operators. We demonstrate accurate value function approximation at 16× the training resolution on the MovingAI lab’s 2D city dataset, compare with state-of-the-art neural value function predictors on 3D scenes from the iGibson building dataset and showcase optimal planning with 4-joint robotic manipulators. Lastly, we investigate employing the value function output of PNO as a heuristic function to accelerate motion planning. We show theoretically that the PNO heuristic is $\epsilon$-consistent by introducing an inductive bias layer that guarantees our value functions satisfy the triangle inequality. With our heuristic, we achieve a $30$% decrease in nodes visited while obtaining near optimal path lengths on the MovingAI lab 2D city dataset, compared to classical planning methods (A$^\ast$, RRT$^\ast$).

We study a class of decision-making problems with one-sided feedback, where outcomes are only observable for specific actions. A typical example is bank loans, where the repayment status is known only if a loan is approved and remains undefined if rejected. In such scenarios, conventional approaches to causal decision evaluation and learning from observational data are not directly applicable. In this paper, we introduce a novel value function to evaluate decision rules that addresses the issue of undefined counterfactual outcomes. Without assuming no unmeasured confounders, we establish the identification of the value function using shadow variables. Furthermore, leveraging semiparametric theory, we derive the efficiency bound for the proposed value function and develop efficient methods for decision evaluation and learning. Numerical experiments and a real-world data application demonstrate the empirical performance of our proposed methods.

The widespread deployment of pre-trained language models (PLMs) has exposed them to textual backdoor attacks, particularly those planted during the pre-training stage. These attacks pose significant risks to high-reliability applications, as they can stealthily affect multiple downstream tasks. While certifying robustness against such threats is crucial, existing defenses struggle with the high-dimensional, interdependent nature of textual data and the lack of access to original poisoned pre-training data. To address these challenges, we introduce **F**uzzed **R**andomized **S**moothing (**FRS**), a novel approach for efficiently certifying language model robustness against backdoor attacks. FRS integrates software robustness certification techniques with biphased model parameter smoothing, employing Monte Carlo tree search for proactive fuzzing to identify vulnerable textual segments within the Damerau-Levenshtein space. This allows for targeted and efficient text randomization, while eliminating the need for access to poisoned training data during model smoothing. Our theoretical analysis demonstrates that FRS achieves a broader certified robustness radius compared to existing methods. Extensive experiments across various datasets, model configurations, and attack strategies validate FRS's superiority in terms of defense efficiency, accuracy, and robustness.

Understanding the structure and function of circuits is crucial for electronic design automation (EDA). Circuits can be formulated as And-Inverter graphs (AIGs), enabling efficient implementation of representation learning through graph neural networks (GNNs). Masked modeling paradigms have been proven effective in graph representation learning. However, masking augmentation to original circuits will destroy their logical equivalence, which is unsuitable for circuit representation learning. Moreover, existing masked modeling paradigms often prioritize structural information at the expense of abstract information such as circuit function. To address these limitations, we introduce MGVGA, a novel constrained masked modeling paradigm incorporating masked gate modeling (MGM) and Verilog-AIG alignment (VGA). Specifically, MGM preserves logical equivalence by masking gates in the latent space rather than in the original circuits, subsequently reconstructing the attributes of these masked gates. Meanwhile, large language models (LLMs) have demonstrated an excellent understanding of the Verilog code functionality. Building upon this capability, VGA performs masking operations on original circuits and reconstructs masked gates under the constraints of equivalent Verilog codes, enabling GNNs to learn circuit functions from LLMs. We evaluate MGVGA on various logic synthesis tasks for EDA and show the superior performance of MGVGA compared to previous state-of-the-art methods. Our code is available at https://github.com/wuhy68/MGVGA.

Rating-based human evaluation has become an essential tool to accurately evaluate the impressive performance of large language models (LLMs). However, current rating systems suffer from several important limitations: first, they fail to account for biases that significantly influence evaluation results, second, they require large and expensive preference datasets to obtain accurate ratings, and third, they do not facilitate meaningful comparisons of model ratings across different tasks. To address these issues, we introduce Polyrating, an expressive and flexible rating system based on maximum a posteriori estimation that enables a more nuanced and thorough analysis of model performance at lower costs. Polyrating can detect and quantify biases affecting human preferences, ensuring fairer model comparisons. Further, Polyrating can reduce the cost of human evaluations by up to $41$% for new models and up to $77$% for new tasks by leveraging existing benchmark scores. Lastly, Polyrating enables direct comparisons of ratings across different tasks, providing a comprehensive understanding of an LLMs' strengths, weaknesses, and relative performance across different applications.

The advent of real-time large multimodal models (LMMs) like GPT-4o has sparked considerable interest in efficient LMMs. LMM frameworks typically encode visual inputs into vision tokens (continuous representations) and integrate them and textual instructions into the context of large language models (LLMs), where large-scale parameters and numerous context tokens (predominantly vision tokens) result in substantial computational overhead. Previous efforts towards efficient LMMs always focus on replacing the LLM backbone with smaller models, while neglecting the crucial issue of token quantity. In this paper, we introduce LLaVA-Mini, an efficient LMM with minimal vision tokens. To achieve a high compression ratio of vision tokens while preserving visual information, we first analyze how LMMs understand vision tokens and find that most vision tokens only play a crucial role in the early layers of LLM backbone, where they mainly fuse visual information into text tokens. Building on this finding, LLaVA-Mini introduces modality pre-fusion to fuse visual information into text tokens in advance, thereby facilitating the extreme compression of vision tokens fed to LLM backbone into one token. LLaVA-Mini is a unified large multimodal model that can support the understanding of images, high-resolution images, and videos in an efficient manner. Experiments across 11 image-based and 7 video-based benchmarks demonstrate that LLaVA-Mini outperforms LLaVA-v1.5 with just 1 vision token instead of 576. Efficiency analyses reveal that LLaVA-Mini can reduce FLOPs by 77%, deliver low-latency responses within 40 milliseconds, and process over 10,000 frames of video on the GPU hardware with 24GB of memory.

Physical properties derived from electronic distributions are essential information that determines molecular properties. However, the electron-level information is not accessible in most real-world complex molecules due to the extensive computational costs of determining uncertain electronic distributions. For this reason, existing methods for molecular property prediction have remained in regression models on simplified atom-level molecular descriptors, such as atomic structures and fingerprints. This paper proposes an efficient knowledge transfer method for electron-aware molecular representation learning. To this end, we devised a self-supervised diffusion method that estimates the electron-level information of real-world complex molecules without expensive quantum mechanical calculations. The proposed method achieved state-of-the-art prediction accuracy in the tasks of predicting molecular properties on extensive real-world molecular datasets.

Video Multimodal Large Language Models~(MLLMs) have shown remarkable capability of understanding the video semantics on various downstream tasks. Despite the advancements, there is still a lack of systematic research on visual context representation, which refers to the scheme to select frames from a video and further select the tokens from a frame. In this paper, we explore the design space for visual context representation, and aim to improve the performance of video MLLMs by finding more effective representation schemes. Firstly, we formulate the task of visual context representation as a constrained optimization problem, and model the language modeling loss as a function of the number of frames and the number of embeddings (or tokens) per frame, given the maximum visual context window size. Then, we explore the scaling effects in frame selection and token selection respectively, and fit the corresponding function curve by conducting extensive empirical experiments. We examine the effectiveness of typical selection strategies and present empirical findings to determine the two factors. Furthermore, we study the joint effect of frame selection and token selection, and derive the optimal formula for determining the two factors. We demonstrate that the derived optimal settings show alignment with the best-performed results of empirical experiments. The data and code are available at: https://github.com/RUCAIBox/Opt-Visor.

Machine learning algorithms are becoming increasing prevalent in the modern world, and as a result there has been significant recent study into algorithmic fairness in order to minimize the possibility of unintentional bias or discrimination in these algorithms. Submodular optimization problems also arise in many machine learning applications, including those such as data summarization and clustering where fairness is an important concern. In this paper, we initiate the study of the Fair Submodular Cover Problem (FSC). Given a ground set $U$, a monotone submodular function $f:2^U\to\mathbb{R}_{\ge 0}$, and a threshold $\tau$, the goal of FSC is to find a balanced subset of $U$ with minimum cardinality such that $f(S)\ge\tau$. We first introduce discrete algorithms for FSC that achieve a bicriteria approximation ratio of $(\frac{1}{\varepsilon}, 1-O(\varepsilon))$. We then present a continuous algorithm that achieves a $(\ln\frac{1}{\varepsilon}, 1-O(\varepsilon))$-bicriteria approximation ratio, which matches the best approximation guarantee of submodular cover without a fairness constraint. Finally, we complement our theoretical results with a number of empirical evaluations that demonstrate the efficiency of our algorithms on instances of maximum coverage.

Supervised fine-tuning (SFT) and alignment of large language models (LLMs) are key steps in providing a good user experience. However, the concept of an appropriate alignment is inherently application-dependent, and current methods often rely on heuristic choices to drive optimization. In this work, we formulate SFT and alignment as a constrained optimization problem: the LLM is fine-tuned on a task while being required to meet application-specific requirements, without resorting to heuristics. To solve this, we propose Lagrange Large Language Models (L3Ms), which employ logarithmic barriers to enforce the constraints. This approach allows for the customization of L3Ms across diverse applications while avoiding heuristic-driven processes. We experimentally demonstrate the versatility and efficacy of L3Ms in achieving tailored alignments for various applications.

Visual perspective taking (VPT) is the ability to perceive and reason about the perspectives of others. It is an essential feature of human intelligence, which develops over the first decade of life and requires an ability to process the 3D structure of visual scenes. A growing number of reports have indicated that deep neural networks (DNNs) become capable of analyzing 3D scenes after training on large image datasets. We investigated if this emergent ability for 3D analysis in DNNs is sufficient for VPT with the 3D perception challenge (3D-PC): a novel benchmark for 3D perception in humans and DNNs. The 3D-PC is comprised of three 3D-analysis tasks posed within natural scene images: (i.) a simple test of object depth order, (ii.) a basic VPT task (VPT-basic), and (iii.) a more challenging version of VPT (VPT-perturb) designed to limit the effectiveness of "shortcut" visual strategies. We tested human participants (N=33) and linearly probed or text-prompted over 300 DNNs on the challenge and found that nearly all of the DNNs approached or exceeded human accuracy in analyzing object depth order. Surprisingly, DNN accuracy on this task correlated with their object recognition performance. In contrast, there was an extraordinary gap between DNNs and humans on VPT-basic. Humans were nearly perfect, whereas most DNNs were near chance. Fine-tuning DNNs on VPT-basic brought them close to human performance, but they, unlike humans, dropped back to chance when tested on VPT-perturb. Our challenge demonstrates that the training routines and architectures of today's DNNs are well-suited for learning basic 3D properties of scenes and objects but are ill-suited for reasoning about these properties like humans do. We release our 3D-PC datasets and code to help bridge this gap in 3D perception between humans and machines.

Recent research in the field of machine learning has increasingly focused on the memorization capacity of Transformers, but how efficient they are is not yet well understood. We demonstrate that Transformers can memorize labels with $\tilde{O}(\sqrt{N})$ parameters in a next-token prediction setting for $N$ input sequences of length $n$, which is proved to be optimal up to logarithmic factors. This indicates that Transformers can efficiently perform memorization with little influence from the input length $n$ owing to the benefit of parameter sharing. We also analyze the memorization capacity in the sequence-to-sequence setting, and find that $\tilde{O}(\sqrt{nN})$ parameters are not only sufficient, but also necessary at least for Transformers with hardmax. These results suggest that while self-attention mechanisms can efficiently identify input sequences, the feed-forward network becomes a bottleneck when associating a label to each token.