ICLR 2025 Papers

Computationally intensive decoding procedures---including search, reranking, and self-critique---can improve the quality of language model (LM) outputs in problems spanning code generation, numerical reasoning, and dialog. Existing work typically applies the same decoding procedure for every input to an LM. But not all inputs require the same amount of computation to process. Can we allocate decoding computation adaptively, using more resources to answer questions whose answers will be harder to compute? We present an approach that predicts the distribution of rewards given an input and computation budget, then allocates additional computation to inputs for which it is predicted to be most useful. We apply this approach in two decoding procedures: first, an adaptive best-of-$k$ procedure that dynamically selects the number of samples to generate as input to a reranker; second, a routing procedure that dynamically responds to a query using a decoding procedure that is expensive but accurate, or one that is cheaper but less capable. Across a suite of programming, mathematics, and dialog tasks, we show that accurate computation-allocation procedures can be learned, and reduce computation by up to 50% at no cost to quality.

Negative Prompting (NP) is widely utilized in diffusion models, particularly in text-to-image applications, to prevent the generation of undesired features. In this paper, we show that conventional NP is limited by the assumption of a constant guidance scale, which may lead to highly suboptimal results, or even complete failure, due to the non-stationarity and state-dependence of the reverse process. Based on this analysis, we derive a principled technique called ***D**ynamic **N**egative **G**uidance*, which relies on a near-optimal time and state dependent modulation of the guidance without requiring additional training. Unlike NP, negative guidance requires estimating the posterior class probability during the denoising process, which is achieved with limited additional computational overhead by tracking the discrete Markov Chain during the generative process. We evaluate the performance of DNG class-removal on MNIST and CIFAR10, where we show that DNG leads to higher safety, preservation of class balance and image quality when compared with baseline methods. Furthermore, we show that it is possible to use DNG with Stable Diffusion to obtain more accurate and less invasive guidance than NP.

State-of-the-art methods for forecasting irregularly sampled time series with missing values predominantly rely on just four datasets and a few small toy examples for evaluation. While ordinary differential equations (ODE) are the prevalent models in science and engineering, a baseline model that forecasts a constant value outperforms ODE-based models from the last five years on three of these existing datasets. This unintuitive finding hampers further research on ODE-based models, a more plausible model family. In this paper, we develop a methodology to generate irregularly sampled multivariate time series (IMTS) datasets from ordinary differential equations and to select challenging instances via rejection sampling. Using this methodology, we create Physiome-ODE, a large and sophisticated benchmark of IMTS datasets consisting of 50 individual datasets, derived from real-world ordinary differential equations from research in biology. Physiome-ODE is the first benchmark for IMTS forecasting that we are aware of and an order of magnitude larger than the current evaluation setting of four datasets. Using our benchmark Physiome-ODE, we show qualitatively completely different results than those derived from the current four datasets: on Physiome-ODE ODE-based models can play to their strength and our benchmark can differentiate in a meaningful way between different IMTS forecasting models. This way, we expect to give a new impulse to research on ODE-based time series modeling.

Label smoothing (LS) is a popular regularisation method for training neural networks as it is effective in improving test accuracy and is simple to implement. ''Hard'' one-hot labels are ''smoothed'' by uniformly distributing probability mass to other classes, reducing overfitting. Prior work has shown that in some cases *LS can degrade selective classification (SC)* -- where the aim is to reject misclassifications using a model's uncertainty. In this work, we first demonstrate empirically across an extended range of large-scale tasks and architectures that LS *consistently* degrades SC. We then address a gap in existing knowledge, providing an *explanation* for this behaviour by analysing logit-level gradients: LS degrades the uncertainty rank ordering of correct vs incorrect predictions by regularising the max logit *more* when a prediction is likely to be correct, and *less* when it is likely to be wrong. This elucidates previously reported experimental results where strong classifiers underperform in SC. We then demonstrate the empirical effectiveness of post-hoc *logit normalisation* for recovering lost SC performance caused by LS. Furthermore, linking back to our gradient analysis, we again provide an explanation for why such normalisation is effective.

Learning effective graph similarities is crucial for tasks like clustering, yet selecting the optimal kernel to evaluate such similarities in unsupervised settings remains a major challenge. Despite the development of various graph kernels, determining the most appropriate one for a specific task is particularly difficult in the absence of labeled data. Existing methods often struggle to handle the complex structure of graph data and rely on heuristic approaches that fail to adequately capture the global relationships between graphs. To overcome these limitations, we propose Unsupervised Multiple Kernel Learning for Graphs (UMKL-G), a model that combines multiple graph kernels without requiring labels or predefined local neighbors. Our approach preserves the topology of the data by maintaining ordinal relationships among graphs through a probability simplex, allowing for a unified and adaptive kernel learning process. We provide theoretical guarantees on the stability, robustness, and generalization of our method. Empirical results demonstrate that UMKL-G outperforms individual kernels and other state-of-the-art methods, offering a robust solution for unsupervised graph analysis.

Dataset ownership verification, the process of determining if a dataset is used in a model's training data, is necessary for detecting unauthorized data usage and data contamination. Existing approaches, such as backdoor watermarking, rely on inducing a detectable behavior into the trained model on a part of the data distribution. However, these approaches have limitations, as they can be harmful to the model's performances or require unpractical access to the model's internals. Most importantly, previous approaches lack guarantee against false positives.\ This paper introduces *data taggants*, a novel non-backdoor dataset ownership verification technique. Our method uses pairs of out-of-distribution samples and random labels as secret *keys*, and leverages clean-label targeted data poisoning to subtly alter a dataset, so that models trained on it respond to the key samples with the corresponding key labels. The keys are built as to allow for statistical certificates with black-box access only to the model.\ We validate our approach through comprehensive and realistic experiments on ImageNet1k using ViT and ResNet models with state-of-the-art training recipes. Our findings demonstrate that data taggants can reliably detect models trained on the protected dataset with high confidence, without compromising validation accuracy, and show their superiority over backdoor watermarking. We demonstrate the stealthiness and robustness of our method % shows to be stealthy and robust against various defense mechanisms.

Recent progress in text-guided image inpainting, based on the unprecedented success of text-to-image diffusion models, has led to exceptionally realistic and visually plausible results. However, there is still significant potential for improvement in current text-to-image inpainting models, particularly in better aligning the inpainted area with user prompts. Therefore, we introduce $\textit{HD-Painter}$, a $\textbf{training-free}$ approach that $\textbf{accurately follows prompts}$. To this end, we design the $\textit{Prompt-Aware Introverted Attention (PAIntA)}$ layer enhancing self-attention scores by prompt information resulting in better text aligned generations. To further improve the prompt coherence we introduce the $\textit{Reweighting Attention Score Guidance (RASG)}$ mechanism seamlessly integrating a post-hoc sampling strategy into the general form of DDIM to prevent out-of-distribution latent shifts. Our experiments demonstrate that HD-Painter surpasses existing state-of-the-art approaches quantitatively and qualitatively across multiple metrics and a user study. Code is publicly available at: [https://github.com/Picsart-AI-Research/HD-Painter](https://github.com/Picsart-AI-Research/HD-Painter)

While diffusion models are powerful in generating high-quality, diverse synthetic data for object-centric tasks, existing methods struggle with scene-aware tasks such as Visual Question Answering (VQA) and Human-Object Interaction (HOI) Reasoning, where it is critical to preserve scene attributes in generated images consistent with a multimodal context, i.e. a reference image with accompanying text guidance query. To address this, we introduce **Hummingbird**, the first diffusion-based image generator which, given a multimodal context, generates highly diverse images w.r.t. the reference image while ensuring high fidelity by accurately preserving scene attributes, such as object interactions and spatial relationships from the text guidance. Hummingbird employs a novel Multimodal Context Evaluator that simultaneously optimizes our formulated Global Semantic and Fine-grained Consistency Rewards to ensure generated images preserve the scene attributes of reference images in relation to the text guidance while maintaining diversity. As the first model to address the task of maintaining both diversity and fidelity given a multimodal context, we introduce a new benchmark formulation incorporating MME Perception and Bongard HOI datasets. Benchmark experiments show Hummingbird outperforms all existing methods by achieving superior fidelity while maintaining diversity, validating Hummingbird's potential as a robust multimodal context-aligned image generator in complex visual tasks. Project page: https://roar-ai.github.io/hummingbird

Benign overfitting refers to the phenomenon where an over-parameterized model fits the training data perfectly, including noise in the data, but still generalizes well to the unseen test data. While prior work provides some theoretical understanding of this phenomenon under the in-distribution setup, modern machine learning often operates in a more challenging Out-of-Distribution (OOD) regime, where the target (test) distribution can be rather different from the source (training) distribution. In this work, we take an initial step towards understanding benign overfitting in the OOD regime by focusing on the basic setup of over-parameterized linear models under covariate shift. We provide non-asymptotic guarantees proving that benign overfitting occurs in standard ridge regression, even under the OOD regime when the target covariance satisfies certain structural conditions. We identify several vital quantities relating to source and target covariance, which govern the performance of OOD generalization. Our result is sharp, which provably recovers prior in-distribution benign overfitting guarantee (Tsigler & Bartlett, 2023), as well as under-parameterized OOD guarantee (Ge et al., 2024) when specializing to each setup. Moreover, we also present theoretical results for a more general family of target covariance matrix, where standard ridge regression only achieves a slow statistical rate of $\mathcal{O}(1/\sqrt{n})$ for the excess risk, while Principal Component Regression (PCR) is guaranteed to achieve the fast rate $\mathcal{O}(1/n)$, where $n$ is the number of samples.

Electroencephalography (EEG) is a non-invasive brain-computer interface technology used for recording brain electrical activity. It plays an important role in human life and has been widely uesd in real life, including sleep staging, emotion recognition, and motor imagery. However, existing EEG-related models cannot be well applied in practice, especially in clinical settings, where new patients with individual discrepancies appear every day. Such EEG-based model trained on fixed datasets cannot generalize well to the continual flow of numerous unseen subjects in real-world scenarios. This limitation can be addressed through continual learning (CL), wherein the CL model can continuously learn and advance over time. Inspired by CL, we introduce a novel Unsupervised Individual Continual Learning paradigm for handling this issue in practice. We propose the BrainUICL framework, which enables the EEG-based model to continuously adapt to the incoming new subjects. Simultaneously, BrainUICL helps the model absorb new knowledge during each adaptation, thereby advancing its generalization ability for all unseen subjects. The effectiveness of the proposed BrainUICL has been evaluated on three different mainstream EEG tasks. The BrainUICL can effectively balance both the plasticity and stability during CL, achieving better plasticity on new individuals and better stability across all the unseen individuals, which holds significance in a practical setting.

Large Language Models (LLMs) have displayed massive improvements in reason- ing and decision-making skills and can hold natural conversations with users. Recently, many tool-use benchmark datasets have been proposed. However, existing datasets have the following limitations: (1). Insufficient evaluation scenarios (e.g., only cover limited tool-use scenes). (2). Extensive evaluation costs (e.g., GPT API costs). To address these limitations, in this work, we propose a multi-granularity tool-use benchmark for large language models called MTU-Bench. For the "multi-granularity" property, our MTU-Bench covers five tool usage scenes (i.e., single-turn and single-tool, single-turn and multiple-tool, multiple-turn and single-tool, multiple-turn and multiple-tool, and out-of-distribution tasks). Besides, all evaluation metrics of our MTU-Bench are based on the prediction results and the ground truth without using any GPT or human evaluation metrics. Moreover, our MTU-Bench is collected by transforming existing high-quality datasets to simulate real-world tool usage scenarios, and we also propose an instruction dataset called MTU-Instruct data to enhance the tool-use abilities of existing LLMs. Comprehensive experimental results demonstrate the effectiveness of our MTU-Bench.

Mechanistic interpretability has made great strides in identifying neural network features (e.g., directions in hidden activation space) that mediate concepts (e.g., *the birth year of a Nobel laureate*) and enable predictable manipulation. Distributed alignment search (DAS) leverages supervision from counterfactual data to learn concept features within hidden states, but DAS assumes we can afford to conduct a brute force search over potential feature locations. To address this, we present HyperDAS, a transformer-based hypernetwork architecture that (1) automatically locates the token-positions of the residual stream that a concept is realized in and (2) learns features of those residual stream vectors for the concept. In experiments with Llama3-8B, HyperDAS achieves state-of-the-art performance on the RAVEL benchmark for disentangling concepts in hidden states. In addition, we review the design decisions we made to mitigate the concern that HyperDAS (like all powerful interpretabilty methods) might inject new information into the target model rather than faithfully interpreting it.

The rising popularity of large foundation models has led to a heightened demand for parameter-efficient fine-tuning methods, such as Low-Rank Adaptation (LoRA), which offer performance comparable to full model fine-tuning while requiring only a few additional parameters tailored to the specific base model. When such base models are deprecated and replaced, all associated LoRA modules must be retrained, requiring access to either the original training data or a substantial amount of synthetic data that mirrors the original distribution. However, the original data is often inaccessible due to privacy or licensing issues, and generating synthetic data may be impractical and insufficiently representative. These factors complicate the fine-tuning process considerably. To address this challenge, we introduce a new adapter, Cross-Model Low-Rank Adaptation (LoRA-X), which enables the training-free transfer of LoRA parameters across source and target models, eliminating the need for original or synthetic training data. Our approach imposes the adapter to operate within the subspace of the source base model. This constraint is necessary because our prior knowledge of the target model is limited to its weights, and the criteria for ensuring the adapter’s transferability are restricted to the target base model’s weights and subspace. To facilitate the transfer of LoRA parameters of the source model to a target model, we employ the adapter only in the layers of the target model that exhibit an acceptable level of subspace similarity. Our extensive experiments demonstrate the effectiveness of LoRA-X for text-to-image generation, including Stable Diffusion v1.5 and Stable Diffusion XL.

High-quality benchmarks are the foundation for embodied AI research, enabling significant advancements in long-horizon navigation, manipulation and rearrangement tasks. However, as frontier tasks in robotics get more advanced, they require faster simulation speed, more intricate test environments, and larger demonstration datasets. To this end, we present MS-HAB, a holistic benchmark for low-level manipulation and in-home object rearrangement. First, we provide a GPU-accelerated implementation of the Home Assistant Benchmark (HAB). We support realistic low-level control and achieve over 3x the speed of prior magical grasp implementations at a fraction of the GPU memory usage. Second, we train extensive reinforcement learning (RL) and imitation learning (IL) baselines for future work to compare against. Finally, we develop a rule-based trajectory filtering system to sample specific demonstrations from our RL policies which match predefined criteria for robot behavior and safety. Combining demonstration filtering with our fast environments enables efficient, controlled data generation at scale.

A/B testing is widely used in the internet industry. For online marketplaces (such as advertising markets), standard approaches to A/B testing may lead to biased results when buyers have budget constraints, as budget consumption in one arm of the experiment impacts performance of the other arm. This is often addressed using a budget-split design. Yet such splitting may degrade statistical performance as budgets become too small in each arm. We propose a parallel budget-controlled A/B testing design where we use market segmentation to identify submarkets in the larger market, and we run parallel budget-split experiments in each submarket. We demonstrate the effectiveness of this approach on real experiments on advertising markets at Meta. Then, we formally study interference that derives from such experimental designs, using the first-price pacing equilibrium framework as our model of market equilibration. We propose a debiased surrogate that eliminates the first-order bias of FPPE, and derive a plug-in estimator for the surrogate and establish its asymptotic normality. We then provide an estimation procedure for submarket parallel budget-controlled A/B tests. Finally, we present numerical examples on semi-synthetic data, confirming that the debiasing technique achieves the desired coverage properties.

Discrete diffusion models have gained increasing attention for their ability to model complex distributions with tractable sampling and inference. However, the error analysis for discrete diffusion models remains less well-understood. In this work, we propose a comprehensive framework for the error analysis of discrete diffusion models based on Lévy-type stochastic integrals. By generalizing the Poisson random measure to that with a time-independent and state-dependent intensity, we rigorously establish a stochastic integral formulation of discrete diffusion models and provide the corresponding change of measure theorems that are intriguingly analogous to Itô integrals and Girsanov's theorem for their continuous counterparts. Our framework unifies and strengthens the current theoretical results on discrete diffusion models and obtains the first error bound for the $\tau$-leaping scheme in KL divergence. With error sources clearly identified, our analysis gives new insight into the mathematical properties of discrete diffusion models and offers guidance for the design of efficient and accurate algorithms for real-world discrete diffusion model applications.

This paper introduces rStar, a self-play mutual reasoning approach that significantly improves reasoning capabilities of small language models (SLMs) without fine-tuning or superior models. rStar decouples reasoning into a self-play mutual generation-discrimination process. First, a target SLM augments the Monte Carlo Tree Search (MCTS) with a rich set of human-like reasoning actions to construct higher quality reasoning trajectories. Next, another SLM, with capabilities similar to the target SLM, acts as a discriminator to verify each trajectory generated by the target SLM. The mutually agreed reasoning trajectories are considered mutual consistent, thus are more likely to be correct. Extensive experiments across five SLMs demonstrate rStar can effectively solve diverse reasoning problems, including GSM8K, GSM-Hard, MATH, SVAMP, and StrategyQA. Remarkably, rStar boosts GSM8K accuracy from 12.51\% to 63.91\% for LLaMA2-7B, from 36.46\% to 81.88\% for Mistral-7B, from 74.53\% to 91.13\% for LLaMA3-8B-Instruct. Code is available at https://github.com/zhentingqi/rStar.

In this paper, we present the first structural binarization method for LLM compression to less than 1-bit precision. Although LLMs have achieved remarkable performance, their memory-bound nature during the inference stage hinders the adoption of resource-constrained devices. Reducing weights to 1-bit precision through binarization substantially enhances computational efficiency. We observe that randomly flipping some weights in binarized LLMs does not significantly degrade the model's performance, suggesting the potential for further compression. To exploit this, our STBLLM employs an N:M sparsity technique to achieve structural binarization of the weights. Specifically, we introduce a novel Standardized Importance (SI) metric, which considers weight magnitude and input feature norm to more accurately assess weight significance. Then, we propose a layer-wise approach, allowing different layers of the LLM to be sparsified with varying N:M ratios, thereby balancing compression and accuracy. Furthermore, we implement a fine-grained grouping strategy for less important weights, applying distinct quantization schemes to sparse, intermediate, and dense regions. Finally, we design a specialized CUDA kernel to support structural binarization. We conduct extensive experiments on LLaMA, OPT, and Mistral family. STBLLM achieves a perplexity of 11.07 at 0.55 bits per weight, outperforming the BiLLM by 3×. The results demonstrate that our approach performs better than other compressed binarization LLM methods while significantly reducing memory requirements. Code is released at https://github.com/pprp/STBLLM.

For vision-language models (VLMs), understanding the dynamic properties of objects and their interactions in 3D scenes from videos is crucial for effective reasoning about high-level temporal and action semantics. Although humans are adept at understanding these properties by constructing 3D and temporal (4D) representations of the world, current video understanding models struggle to extract these dynamic semantics, arguably because these models use cross-frame reasoning without underlying knowledge of the 3D/4D scenes. In this work, we introduce **DynSuperCLEVR**, the first video question answering dataset that focuses on language understanding of the dynamic properties of 3D objects. We concentrate on three physical concepts—*velocity*, *acceleration*, and *collisions*—within 4D scenes. We further generate three types of questions, including factual queries, future predictions, and counterfactual reasoning that involve different aspects of reasoning on these 4D dynamic properties. To further demonstrate the importance of explicit scene representations in answering these 4D dynamics questions, we propose **NS-4DPhysics**, a **N**eural-**S**ymbolic VideoQA model integrating **Physics** prior for **4D** dynamic properties with explicit scene representation of videos. Instead of answering the questions directly from the video text input, our method first estimates the 4D world states with a 3D generative model powered by a physical prior, and then uses neural symbolic reasoning to answer the questions based on the 4D world states. Our evaluation on all three types of questions in DynSuperCLEVR shows that previous video question answering models and large multimodal models struggle with questions about 4D dynamics, while our NS-4DPhysics significantly outperforms previous state-of-the-art models.