ICLR 2025 Papers

Quantum-centric supercomputing presents a compelling framework for large-scale hybrid quantum-classical tasks. Although quantum machine learning (QML) offers theoretical benefits in various applications, challenges such as large-size data encoding in the input stage and the reliance on quantum resources in the inference stage limit its practicality for tasks like fine-tuning large language models (LLMs). Quantum parameter generation, a novel approach of QML, addresses these limitations by using quantum neural networks (QNNs) to generate classical model weights (parameters) exclusively during training, thereby decoupling inference from quantum hardware. In this work, we introduce Quantum Parameter Adaptation (QPA) in the framework of quantum parameter generation, which integrates QNNs with a classical multi-layer perceptron mapping model to generate parameters for fine-tuning methods. Using Gemma-2 and GPT-2 as case studies, QPA demonstrates significant parameter reduction for parameter-efficient fine-tuning methods, such as Low-Rank Adaptation (LoRA), while maintaining comparable or improved performance in text generation tasks. Specifically, QPA reduces the number of parameters to $52.06\%$ of the original LoRA for GPT-2 with a slight performance gain of $0.75\%$, and to $16.84\%$ for Gemma-2, with a marginal performance improvement of $0.07\%$. These results highlight QPA’s ability to achieve efficient parameter reduction without sacrificing performance in the quantum parameter generation framework. This work showcases the potential of quantum-enhanced parameter reduction, offering a scalable quantum-classical solution for fine-tuning LLMs while preserving the feasibility of inference on classical hardware.

Training with larger mini-batches improves the convergence rate and can yield superior performance. However, training with large mini-batches becomes prohibitive for Large Language Models (LLMs), due to the large GPU memory requirement. To address this problem, an effective approach is finding small mini-batch coresets that closely match the gradient of larger mini-batches. However, this approach becomes infeasible and ineffective for LLMs, due to the highly imbalanced mixture of sources in language data, use of the Adam optimizer, and the very large gradient dimensionality of LLMs. In this work, we address the above challenges by proposing *Coresets for Training LLMs* (CoLM). First, we show that mini-batch coresets found by gradient matching do not contain representative examples of the small sources w.h.p., and thus including all examples of the small sources in the mini-batch coresets is crucial for optimal performance. Second, we normalize the gradients by their historical exponential to find mini-batch coresets for training with Adam. Finally, we leverage zeroth-order methods to find smooth gradient of the last *V*-projection matrix and sparsify it to keep the dimensions with the largest normalized gradient magnitude. We apply CoLM to fine-tuning Phi-2, Phi-3, Zephyr, and Llama-3 models with LoRA on MathInstruct and SuperGLUE benchmark. Remarkably, CoLM reduces the memory requirement of fine-tuning by 2x and even outperforms training with 4x larger mini-batches. Moreover, CoLM seamlessly integrates with existing memory-efficient training methods like LoRA, further reducing the memory requirements of training LLMs.

All data modalities are not created equal, even when the signal they measure comes from the same source. In the case of the brain, two of the most important data modalities are the scalp electroencephalogram (EEG), and the intracranial electroencephalogram (iEEG). iEEG benefits from a higher signal-to-noise ratio (SNR), as it measures the electrical activity directly in the brain, while EEG is noisier and has lower spatial and temporal resolutions. Nonetheless, both EEG and iEEG are important sources of data for human neurology, from healthcare to brain–machine interfaces. They are used by human experts, supported by deep learning (DL) models, to accomplish a variety of tasks, such as seizure detection and motor imagery classification. Although the differences between EEG and iEEG are well understood by human experts, the performance of DL models across these two modalities remains under-explored. To help characterize the importance of clean data on the performance of DL models, we propose BrainCodec, a high-fidelity EEG and iEEG neural compressor. We find that training BrainCodec on iEEG and then transferring to EEG yields higher reconstruction quality than training on EEG directly. In addition, we also find that training BrainCodec on both EEG and iEEG improves fidelity when reconstructing EEG. Our work indicates that data sources with higher SNR, such as iEEG, provide better performance across the board also in the medical time-series domain. This finding is consistent with reports coming from natural language processing, where clean data sources appear to have an outsized effect on the performance of the DL model overall. BrainCodec also achieves up to a 64x compression on iEEG and EEG without a notable decrease in quality. BrainCodec markedly surpasses current state-of-the-art compression models both in final compression ratio and in reconstruction fidelity. We also evaluate the fidelity of the compressed signals objectively on a seizure detection and a motor imagery task performed by standard DL models. Here, we find that BrainCodec achieves a reconstruction fidelity high enough to ensure no performance degradation on the downstream tasks. Finally, we collect the subjective assessment of an expert neurologist, that confirms the high reconstruction quality of BrainCodec in a realistic scenario. The code is available at https://github.com/IBM/eeg-ieeg-brain-compressor.

Human sensing, which employs various sensors and advanced deep learning technologies to accurately capture and interpret human body information, has significantly impacted fields like public security and robotics. However, current human sensing primarily depends on modalities such as cameras and LiDAR, each of which has its own strengths and limitations. Furthermore, existing multimodal fusion solutions are typically designed for fixed modality combinations, requiring extensive retraining when modalities are added or removed for diverse scenarios. In this paper, we propose a modality-invariant foundation model for all modalities, X-Fi, to address these issues. X-Fi enables the independent or combinatory use of sensor modalities without additional training by utilizing a transformer structure to accommodate variable input sizes and incorporating a novel "X-fusion" mechanism to preserve modality-specific features during multimodal integration. This approach not only enhances adaptability but also facilitates the learning of complementary features across modalities. Extensive experiments conducted on the MM-Fi and XRF55 datasets, employing six distinct modalities, demonstrate that X-Fi achieves state-of-the-art performance in human pose estimation (HPE) and human activity recognition (HAR) tasks. The findings indicate that our proposed model can efficiently support a wide range of human sensing applications, ultimately contributing to the evolution of scalable, multimodal sensing technologies.

Classifier-free guidance (CFG) has become the standard method for enhancing the quality of conditional diffusion models. However, employing CFG requires either training an unconditional model alongside the main diffusion model or modifying the training procedure by periodically inserting a null condition. There is also no clear extension of CFG to unconditional models. In this paper, we revisit the core principles of CFG and introduce a new method, independent condition guidance (ICG), which provides the benefits of CFG without the need for any special training procedures. Our approach streamlines the training process of conditional diffusion models and can also be applied during inference on any pre-trained conditional model. Additionally, by leveraging the time-step information encoded in all diffusion networks, we propose an extension of CFG, called time-step guidance (TSG), which can be applied to *any* diffusion model, including unconditional ones. Our guidance techniques are easy to implement and have the same sampling cost as CFG. Through extensive experiments, we demonstrate that ICG matches the performance of standard CFG across various conditional diffusion models. Moreover, we show that TSG improves generation quality in a manner similar to CFG, without relying on any conditional information.

We study causal interactions for payoff allocation in cooperative game theory, including quantifying feature attribution for deep learning models. Most feature attribution methods mainly stem from the criteria of the Shapley value, which assigns fair payoffs to players based on their expected contribution in a cooperative game. However, interactions between players in the game do not explicitly appear in the original formulation of the Shapley value. In this work, we reformulate the Shapley value to clarify the role of interactions and discuss implicit assumptions from a game-theoretical perspective. Our theoretical analysis demonstrates that when negative interactions exist—common in deep learning models—the efficiency axiom can lead to the undervaluation of attributions or payoffs. We suggest a new allocation rule that decomposes contributions into interactions and aggregates positive parts for non-convex games. Furthermore, we propose an approximation algorithm to reduce the cost of interaction computation which can be applied to differentiable functions such as deep learning models. Our approach mitigates counterintuitive attribution outcomes observed in existing methods, ensuring that features critical to a model’s decision receive appropriate attribution.

Multi-modal Large Language Models (MLLMs) frequently face challenges from concept drift when dealing with real-world streaming data, wherein distributions change unpredictably. This mainly includes gradual drift due to long-tailed data and sudden drift from Out-Of-Distribution (OOD) data, both of which have increasingly drawn the attention of the research community. While these issues have been extensively studied in the individual domain of vision or language, their impacts on MLLMs in concept drift settings remain largely underexplored. In this paper, we reveal the susceptibility and vulnerability of Vision-Language (VL) models to significant biases arising from gradual drift and sudden drift, particularly in the pre-training. To effectively address these challenges, we propose a unified framework that extends concept drift theory to the multi-modal domain, enhancing the adaptability of the VL model to unpredictable distribution changes. Additionally, a T-distribution based drift adapter is proposed to effectively mitigate the bias induced by the gradual drift, which also facilitates the model in distinguishing sudden distribution changes through explicit distribution modeling. Extensive experiments demonstrate our method enhances the efficiency and accuracy of image-text alignment in the pre-training of VL models, particularly in the concept drift scenario. Moreover, various downstream tasks exhibit significant improvements in our model's ability to adapt to the long-tailed open world. Furthermore, we create a set of multi-modal datasets called OpenMMlo, specifically tailored for the long-tailed open-world setting, to validate our findings. To foster the development of the multi-modal community, we have made both OpenMMlo datasets and our code publicly available at: https://github.com/XiaoyuYoung/ConceptDriftMLLMs.

Multimodal AI has the potential to significantly enhance document-understanding tasks, such as processing receipts, understanding workflows, extracting data from documents, and summarizing reports. Code generation tasks that require long-structured outputs can also be enhanced by multimodality. Despite this, their use in commercial applications is often limited due to limited access to relevant training data and restrictive licensing, which hinders open access. To address these limitations, we introduce BigDocs-7.5M, a high-quality, open-access dataset comprising 7.5 million multimodal documents across 30 tasks. We use an efficient data curation process to ensure that our data is high quality and license-permissive. Our process emphasizes accountability, responsibility, and transparency through filtering rules, traceable metadata, and careful content analysis. Additionally, we introduce BigDocs-Bench,, a benchmark suite with 10 novel tasks where we carefully create datasets that reflect real-world use cases involving reasoning over Graphical User Interfaces (GUI) and code generation from images. Our experiments show that training with BigDocs-Bench, improves average performance up to 25.8% over closed-source GPT-4o in document reasoning and structured output tasks such as Screenshot2HTML or Image2Latex generation. Finally, human evaluations revealed that participants preferred the outputs from models trained with BigDocs over those from GPT-4o. This suggests that BigDocs can help both academics and the open-source community utilize and improve AI tools to enhance multimodal capabilities and document reasoning.

Although large vision-language-action (VLA) models pretrained on extensive robot datasets offer promising generalist policies for robotic learning, they still struggle with spatial-temporal dynamics in interactive robotics, making them less effective in handling complex tasks, such as manipulation. In this work, we introduce visual trace prompting, a simple yet effective approach to facilitate VLA models’ spatial-temporal awareness for action prediction by encoding state-action trajectories visually. We develop a new TraceVLA model by finetuning OpenVLA on our own collected dataset of 150K robot manipulation trajectories using visual trace prompting. Evaluations of TraceVLA across 137 configurations in SimplerEnv and 4 tasks on a physical WidowX robot demonstrate state-of-the-art performance, outperforming OpenVLA by 10% on SimplerEnv and 3.5x on real-robot tasks and exhibiting robust generalization across diverse embodiments and scenarios. To further validate the effectiveness and generality of our method, we present a compact VLA model based on 4B Phi-3-Vision, pretrained on the Open-X-Embodiment and finetuned on our dataset, rivals the 7B OpenVLA baseline while significantly improving inference efficiency.

Circuit representation learning has become pivotal in electronic design automation, enabling critical tasks such as testability analysis, logic reasoning, power estimation, and SAT solving. However, existing models face significant challenges in scaling to large circuits due to limitations like over-squashing in graph neural networks and the quadratic complexity of transformer-based models. To address these issues, we introduce \textbf{DeepGate4}, a scalable and efficient graph transformer specifically designed for large-scale circuits. DeepGate4 incorporates several key innovations: (1) an update strategy tailored for circuit graphs, which reduce memory complexity to sub-linear and is adaptable to any graph transformer; (2) a GAT-based sparse transformer with global and local structural encodings for AIGs; and (3) an inference acceleration CUDA kernel that fully exploit the unique sparsity patterns of AIGs. Our extensive experiments on the ITC99 and EPFL benchmarks show that DeepGate4 significantly surpasses state-of-the-art methods, achieving 15.5\% and 31.1\% performance improvements over the next-best models. Furthermore, the Fused-DeepGate4 variant reduces runtime by 35.1\% and memory usage by 46.8\%, making it highly efficient for large-scale circuit analysis. These results demonstrate the potential of DeepGate4 to handle complex EDA tasks while offering superior scalability and efficiency.

Diffusion models are mainly studied on image data. However, non-image data (e.g., tabular data) are also prevalent in real applications and tend to be noisy due to some inevitable factors in the stage of data collection, degrading the generation quality of diffusion models. In this paper, we consider a novel problem setting where every collected sample is paired with a vector indicating the data quality: risk vector. This setting applies to many scenarios involving noisy data and we propose risk-sensitive SDE, a type of stochastic differential equation (SDE) parameterized by the risk vector, to address it. With some proper coefficients, risk-sensitive SDE can minimize the negative effect of noisy samples on the optimization of diffusion models. We conduct systematic studies for both Gaussian and non-Gaussian noise distributions, providing analytical forms of risk-sensitive SDE. To verify the effectiveness of our method, we have conducted extensive experiments on multiple tabular and time-series datasets, showing that risk-sensitive SDE permits a robust optimization of diffusion models with noisy samples and significantly outperforms previous baselines.

General virtual agents need to handle multimodal observations, master complex action spaces, and self-improve in dynamic, open-domain environments. However, existing environments are often domain-specific and require complex setups, which limits agent development and evaluation in real-world settings. As a result, current evaluations lack in-depth analyses that decompose fundamental agent capabilities. We introduce AgentStudio, a trinity of environments, tools, and benchmarks to address these issues. AgentStudio provides a lightweight, interactive environment with highly generic observation and action spaces, e.g., video observations and GUI/API actions. It integrates tools for creating online benchmark tasks, annotating GUI elements, and labeling actions in videos. Based on our environment and tools, we curate an online task suite that benchmarks both GUI interactions and function calling with efficient auto-evaluation. We also reorganize existing datasets and collect new ones using our tools to establish three datasets: GroundUI, IDMBench, and CriticBench. These datasets evaluate fundamental agent abilities, including GUI grounding, learning from videos, and success detection, pointing to the desiderata for robust, general, and open-ended virtual agents.

Deep learning has achieved advancements across a variety of forefront fields. However, its inherent 'black box' characteristic poses challenges to the comprehension and trustworthiness of the decision-making processes within neural networks. To mitigate these challenges, we introduce InnerSightNet, an inner information analysis algorithm designed to illuminate the inner workings of deep neural networks through the perspectives of community. This approach is aimed at deciphering the intricate patterns of neurons within deep neural networks, thereby shedding light on the networks' information processing and decision-making pathways. InnerSightNet operates in three primary phases, 'neuronization-aggregation-evaluation'. Initially, it transforms learnable units into a structured network of neurons. Subsequently, these neurons are aggregated into distinct communities according to representation attributes. The final phase involves the evaluation of these communities' roles and functionalities, to unpick the information flow and decision-making. By transcending focus on single-layer or individual neuron, InnerSightNet broadens the horizon for deep neural network interpretation. InnerSightNet offers a unique vantage point, enabling insights into the collective behavior of communities within the overarching architecture, thereby enhancing transparency and trust in deep learning systems.

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.

We present a foundation model for zero-shot metric monocular depth estimation. Our model, Depth Pro, synthesizes high-resolution depth maps with unparalleled sharpness and high-frequency details. The predictions are metric, with absolute scale, without relying on the availability of metadata such as camera intrinsics. And the model is fast, producing a 2.25-megapixel depth map in 0.3 seconds on a standard GPU. These characteristics are enabled by a number of technical contributions, including an efficient multi-scale vision transformer for dense prediction, a training protocol that combines real and synthetic datasets to achieve high metric accuracy alongside fine boundary tracing, dedicated evaluation metrics for boundary accuracy in estimated depth maps, and state-of-the-art focal length estimation from a single image. Extensive experiments analyze specific design choices and demonstrate that Depth Pro outperforms prior work along multiple dimensions. We release code & weights at https://github.com/apple/ml-depth-pro

Current text-to-3D generation methods based on score distillation often suffer from geometric inconsistencies, leading to repeated patterns across different poses of 3D assets. This issue, known as the Multi-Face Janus problem, arises because existing methods struggle to maintain consistency across varying poses and are biased toward a canonical pose. While recent work has improved pose control and approximation, these efforts are still limited by this inherent bias, which skews the guidance during generation. To address this, we propose a solution called RecDreamer, which reshapes the underlying data distribution to achieve more consistent pose representation. The core idea behind our method is to rectify the prior distribution, ensuring that pose variation is uniformly distributed rather than biased toward a canonical form. By modifying the prescribed distribution through an auxiliary function, we can reconstruct the density of the distribution to ensure compliance with specific marginal constraints. In particular, we ensure that the marginal distribution of poses follows a uniform distribution, thereby eliminating the biases introduced by the prior knowledge. We incorporate this rectified data distribution into existing score distillation algorithms, a process we refer to as uniform score distillation. To efficiently compute the posterior distribution required for the auxiliary function, RecDreamer introduces a training-free classifier that estimates pose categories in a plug-and-play manner. Additionally, we utilize various approximation techniques for noisy states, significantly improving system performance. Our experimental results demonstrate that RecDreamer effectively mitigates the Multi-Face Janus problem, leading to more consistent 3D asset generation across different poses.

Graph neural networks (GNNs) with attention mechanisms, often referred to as attentive GNNs, have emerged as a prominent paradigm in advanced GNN models in recent years. However, our understanding of the critical process of scoring neighbor nodes remains limited, leading to the underperformance of many existing attentive GNNs. In this paper, we unify the scoring functions of current attentive GNNs and propose Kolmogorov-Arnold Attention (KAA), which integrates the Kolmogorov-Arnold Network (KAN) architecture into the scoring process. KAA enhances the performance of scoring functions across the board and can be applied to nearly all existing attentive GNNs. To compare the expressive power of KAA with other scoring functions, we introduce Maximum Ranking Distance (MRD) to quantitatively estimate their upper bounds in ranking errors for node importance. Our analysis reveals that, under limited parameters and constraints on width and depth, both linear transformation-based and MLP-based scoring functions exhibit finite expressive power. In contrast, our proposed KAA, even with a single-layer KAN parameterized by zero-order B-spline functions, demonstrates nearly infinite expressive power. Extensive experiments on both node-level and graph-level tasks using various backbone models show that KAA-enhanced scoring functions consistently outperform their original counterparts, achieving performance improvements of over 20% in some cases.

Jailbreaking attacks can effectively manipulate open-source large language models (LLMs) to produce harmful responses. However, these attacks exhibit limited transferability, failing to disrupt proprietary LLMs consistently. To reliably identify vulnerabilities in proprietary LLMs, this work investigates the transferability of jailbreaking attacks by analysing their impact on the model's intent perception. By incorporating adversarial sequences, these attacks can redirect the source LLM's focus away from malicious-intent tokens in the original input, thereby obstructing the model's intent recognition and eliciting harmful responses. Nevertheless, these adversarial sequences fail to mislead the target LLM's intent perception, allowing the target LLM to refocus on malicious-intent tokens and abstain from responding. Our analysis further reveals the inherent $\textit{distributional dependency}$ within the generated adversarial sequences, whose effectiveness stems from overfitting the source LLM's parameters, resulting in limited transferability to target LLMs. To this end, we propose the Perceived-importance Flatten (PiF) method, which uniformly disperses the model's focus across neutral-intent tokens in the original input, thus obscuring malicious-intent tokens without relying on overfitted adversarial sequences. Extensive experiments demonstrate that PiF provides an effective and efficient red-teaming evaluation for proprietary LLMs.

As the modern tools of choice for text understanding and generation, large language models (LLMs) are expected to accurately output answers by leveraging the input context. This requires LLMs to possess both context-faithfulness and factual accuracy. While extensive efforts aim to reduce hallucinations through factuality enhancement methods, they also pose risks of hindering context-faithfulness, as factuality enhancement can lead LLMs to become overly confident in their parametric knowledge, causing them to overlook the relevant input context. In this work, we argue that current factuality enhancement methods can significantly undermine the context-faithfulness of LLMs. We first revisit the current factuality enhancement methods and evaluate their effectiveness in enhancing factual accuracy. Next, we evaluate their performance on knowledge editing tasks to assess the potential impact on context-faithfulness. The experimental results reveal that while these methods may yield inconsistent improvements in factual accuracy, they also cause a more severe decline in context-faithfulness, with the largest decrease reaching a striking 69.7\%. To explain these declines, we analyze the hidden states and logit distributions for the tokens representing new knowledge and parametric knowledge respectively, highlighting the limitations of current approaches. Our finding highlights the complex trade-offs inherent in enhancing LLMs. Therefore, we recommend that more research on LLMs' factuality enhancement make efforts to reduce the sacrifice of context-faithfulness.