ICLR 2025 Papers

Large language models (LLMs) have shown remarkable capabilities in natural language processing; however, they still face difficulties when tasked with understanding lengthy contexts and executing effective question answering. These challenges often arise due to the complexity and ambiguity present in longer texts. To enhance the performance of LLMs in such scenarios, we introduce the Long Question Coreference Adaptation (LQCA) method. This innovative framework focuses on coreference resolution tailored to long contexts, allowing the model to identify and manage references effectively. The LQCA method encompasses four key steps: resolving coreferences within sub-documents, computing the distances between mentions, defining a representative mention for coreference, and answering questions through mention replacement. By processing information systematically, the framework provides easier-to-handle partitions for LLMs, promoting better understanding. Experimental evaluations on a range of LLMs and datasets have yielded positive results, with a notable improvements on OpenAI-o1-mini and GPT-4o models, highlighting the effectiveness of leveraging coreference resolution to bridge context gaps in question answering. Our code is public at https://github.com/OceannTwT/LQCA.

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.

Fine-tuned large language models (LLMs) often exhibit overconfidence, particularly when trained on small datasets, resulting in poor calibration and inaccurate uncertainty estimates. Evidential Deep Learning (EDL), an uncertainty-aware approach, enables uncertainty estimation in a single forward pass, making it a promising method for calibrating fine-tuned LLMs. However, despite its computational efficiency, EDL is prone to overfitting, as its training objective can result in overly concentrated probability distributions. To mitigate this, we propose regularizing EDL by incorporating an information bottleneck (IB). Our approach IB-EDL suppresses spurious information in the evidence generated by the model and encourages truly predictive information to influence both the predictions and uncertainty estimates. Extensive experiments across various fine-tuned LLMs and tasks demonstrate that IB-EDL outperforms both existing EDL and non-EDL approaches. By improving the trustworthiness of LLMs, IB-EDL facilitates their broader adoption in domains requiring high levels of confidence calibration.

Retrieval-Augmented Generation (RAG) improves pre-trained models by incorporating external knowledge at test time to enable customized adaptation. We study the risk of datastore leakage in Retrieval-In-Context RAG Language Models (LMs). We show that an adversary can exploit LMs' instruction-following capabilities to easily extract text data verbatim from the datastore of RAG systems built with instruction-tuned LMs via prompt injection. The vulnerability exists for a wide range of modern LMs that span Llama2, Mistral/Mixtral, Vicuna, SOLAR, WizardLM, Qwen1.5, and Platypus2, and the exploitability exacerbates as the model size scales up. We also study multiple effects of RAG setup on the extractability of data, indicating that following unexpected instructions to regurgitate data can be an outcome of failure in effectively utilizing contexts for modern LMs, and further show that such vulnerability can be greatly mitigated by position bias elimination strategies. Extending our study to production RAG models, GPTs, we design an attack that can cause datastore leakage with a near-perfect success rate on 25 randomly selected customized GPTs with at most 2 queries, and we extract text data verbatim at a rate of 41\% from a book of 77,000 words and 3\% from a corpus of 1,569,000 words by prompting the GPTs with only 100 queries generated by themselves.

Operations Research (OR) is vital for decision-making in many industries. While recent OR methods have seen significant improvements in automation and efficiency through integrating Large Language Models (LLMs), they still struggle to produce meaningful explanations. This lack of clarity raises concerns about transparency and trustworthiness in OR applications. To address these challenges, we propose a comprehensive framework, Explainable Operations Research (EOR), emphasizing actionable and understandable explanations accompanying optimization. The core of EOR is the concept of Decision Information, which emerges from what-if analysis and focuses on evaluating the impact of complex constraints (or parameters) changes on decision-making. Specifically, we utilize bipartite graphs to quantify the changes in the OR model and adopt LLMs to improve the explanation capabilities. Additionally, we introduce the first industrial benchmark to rigorously evaluate the effectiveness of explanations and analyses in OR, establishing a new standard for transparency and clarity in the field.

Quantum machine learning (QML) explores the potential advantages of quantum computers for machine learning tasks, with variational QML among the main current approaches. While quantum computers promise to solve problems that are classically intractable, it has been recently shown that a particular quantum algorithm which outperforms all pre-existing classical algorithms can be matched by a newly developed classical approach (often inspired by the quantum algorithm). We say such algorithms have been dequantized. For QML models to be effective, they must be trainable and non-dequantizable. The relationship between these properties is still not fully understood and recent works raised into question to what extent we could ever have QML models which are both trainable and non-dequantizable. This challenges the potential of QML altogether. In this work we answer open questions regarding when trainability and non-dequantization are compatible. We first formalize the key concepts and put them in the context of prior research. We introduce the role of "variationalness" of QML models using well-known quantum circuit architectures as leading examples. Our results provide recipes for variational QML models that are trainable and non-dequantizable. By ensuring that variational QML models are both trainable and non-dequantizable, we pave the way toward practical relevance.

Reinforcement learning (RL) algorithms aim to balance exploiting the current best strategy with exploring new options that could lead to higher rewards. Most common RL algorithms use undirected exploration, i.e., select random sequences of actions. Exploration can also be directed using intrinsic rewards, such as curiosity or model epistemic uncertainty. However, effectively balancing task and intrinsic rewards is challenging and often task-dependent. In this work, we introduce a framework, MaxInfoRL, for balancing intrinsic and extrinsic exploration. MaxInfoRL steers exploration towards informative transitions, by maximizing intrinsic rewards such as the information gain about the underlying task. When combined with Boltzmann exploration, this approach naturally trades off maximization of the value function with that of the entropy over states, rewards, and actions. We show that our approach achieves sublinear regret in the simplified setting of multi-armed bandits. We then apply this general formulation to a variety of off-policy model-free RL methods for continuous state-action spaces, yielding novel algorithms that achieve superior performance across hard exploration problems and complex scenarios such as visual control tasks.

Contextual semantic information plays a pivotal role in the brain's visual interpretation of the surrounding environment. When processing visual information, electrical signals within synapses facilitate the dynamic activation and deactivation of synaptic connections, guided by the contextual semantic information associated with different objects. In the realm of Artificial Intelligence (AI), neural networks have emerged as powerful tools to emulate complex signaling systems, enabling tasks such as classification and segmentation by understanding visual information. However, conventional neural networks have limitations in simulating the conditional activation and deactivation of synapses, collectively known as the connectome, a comprehensive map of neural connections in the brain. Additionally, the pixel-wise inference mechanism of conventional neural networks failed to account for the explicit utilization of contextual semantic information in the prediction process. To overcome these limitations, we developed a novel neural network, dubbed the Shape Memory Network (SMN), which excels in two key areas: (1) faithfully emulating the intricate mechanism of the brain's connectome, and (2) explicitly incorporating contextual semantic information during the inference process. The SMN memorizes the structure suitable for contextual semantic information and leverages this structure at the inference phase. The structural transformation emulates the conditional activation and deactivation of synaptic connections within the connectome. Rigorous experimentation carried out across a range of semantic segmentation benchmarks demonstrated the outstanding performance of the SMN, highlighting its superiority and effectiveness. Furthermore, our pioneering network on connectome emulation reveals the immense potential of the SMN for next-generation neural networks.

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.

Reproducibility remains a significant challenge in machine learning (ML) for healthcare. Datasets, model pipelines, and even task or cohort definitions are often private in this field, leading to a significant barrier in sharing, iterating, and understanding ML results on electronic health record (EHR) datasets. We address a significant part of this problem by introducing the Automatic Cohort Extraction System (ACES) for event-stream data. This library is designed to simultaneously simplify the development of tasks and cohorts for ML in healthcare and also enable their reproduction, both at an exact level for single datasets and at a conceptual level across datasets. To accomplish this, ACES provides: (1) a highly intuitive and expressive domain-specific configuration language for defining both dataset-specific concepts and dataset-agnostic inclusion or exclusion criteria, and (2) a pipeline to automatically extract patient records that meet these defined criteria from real-world data. ACES can be automatically applied to any dataset in either the Medical Event Data Standard (MEDS) or Event Stream GPT (ESGPT) formats, or to *any* dataset in which the necessary task-specific predicates can be extracted in an event-stream form. ACES has the potential to significantly lower the barrier to entry for defining ML tasks in representation learning, redefine the way researchers interact with EHR datasets, and significantly improve the state of reproducibility for ML studies using this modality. ACES is available at: https://github.com/justin13601/aces.

In open-world environments like Minecraft, existing agents face challenges in continuously learning structured knowledge, particularly causality. These challenges stem from the opacity inherent in black-box models and an excessive reliance on prior knowledge during training, which impair their interpretability and generalization capability. To this end, we introduce ADAM, An emboDied causal Agent in Minecraft, which can autonomously navigate the open world, perceive multimodal context, learn causal world knowledge, and tackle complex tasks through lifelong learning. ADAM is empowered by four key components: 1) an interaction module, enabling the agent to execute actions while recording the interaction processes; 2) a causal model module, tasked with constructing an ever-growing causal graph from scratch, which enhances interpretability and reduces reliance on prior knowledge; 3) a controller module, comprising a planner, an actor, and a memory pool, using the learned causal graph to accomplish tasks; 4) a perception module, powered by multimodal large language models, enabling ADAM to perceive like a human player. Extensive experiments show that ADAM constructs a nearly perfect causal graph from scratch, enabling efficient task decomposition and execution with strong interpretability. Notably, in the modified Minecraft game where no prior knowledge is available, ADAM excels with remarkable robustness and generalization capability. ADAM pioneers a novel paradigm that integrates causal methods and embodied agents synergistically. Our project page is at https://opencausalab.github.io/ADAM.

Despite the empirical success of Diffusion Models (DMs) and Variational Autoencoders (VAEs), their generalization performance remains theoretically underexplored, especially lacking a full consideration of the shared encoder-generator structure. Leveraging recent information-theoretic tools, we propose a unified theoretical framework that provides guarantees for the generalization of both the encoder and generator by treating them as randomized mappings. This framework further enables (1) a refined analysis for VAEs, accounting for the generator's generalization, which was previously overlooked; (2) illustrating an explicit trade-off in generalization terms for DMs that depends on the diffusion time $T$; and (3) providing computable bounds for DMs based solely on the training data, allowing the selection of the optimal $T$ and the integration of such bounds into the optimization process to improve model performance. Empirical results on both synthetic and real datasets illustrate the validity of the proposed theory.

Efficiently computing approximate equilibrium strategies in large Imperfect Information Extensive-Form Games (IIEFGs) poses significant challenges due to the game tree's exponential growth. While pruning and abstraction techniques are essential for complexity reduction, existing methods face two key limitations: (i) Seamless integration of pruning with Counterfactual Regret Minimization (CFR) is nontrivial, and (ii) Pruning and abstraction approaches incur prohibitive computational costs, hindering real-world deployment. We propose Expected-Value Pruning and Abstraction (EVPA), a novel online framework that addresses these challenges through three synergistic components: (i) Expected value estimation using approximate Nash equilibrium strategies to quantify information set utilities, (ii) Minimax pruning before CFR to eliminate a large number of sub-optimal actions permanently, and (iii) Dynamic online information abstraction merging information sets based on their current and future expected values in subgames. Experiments on Heads-up No-Limit Texas Hold'em (HUNL) show EVPA outperforms DeepStack's replication and Slumbot with significant win-rate margins in multiple settings. Remarkably, EVPA requires only $1$\%-$2$\% of the solving time to reach an approximate Nash equilibrium compared to DeepStack's replication.

In object detection, the number of instances is commonly used to determine whether a dataset follows a long-tailed distribution, implicitly assuming that the model will perform poorly on categories with fewer instances. This assumption has led to extensive research on category bias in datasets with imbalanced instance distributions. However, even in datasets with relatively balanced instance counts, models still exhibit bias toward certain categories, indicating that instance count alone cannot explain this phenomenon. In this work, we first introduce the concept and measurement of category informativeness. We observe a significant negative correlation between a category’s informativeness and its accuracy, suggesting that informativeness more accurately reflects the learning difficulty of a category. Based on this observation, we propose the Informativeness-Guided Angular Margin Loss (IGAM Loss), which dynamically adjusts the decision space of categories according to their informativeness, thereby mitigating category bias in long-tailed datasets. IGAM Loss not only achieves superior performance on long-tailed benchmark datasets such as LVIS v1.0 and COCO-LT but also demonstrates significant improvements for underrepresented categories in non-long-tailed datasets like Pascal VOC. Extensive experiments confirm the potential of category informativeness as a tool and the generalizability of our proposed method.

Recently, contrastive learning has risen to be a promising paradigm for extracting meaningful data representations. Among various special designs, adding a projection head on top of the encoder during training and removing it for downstream tasks has proven to significantly enhance the performance of contrastive learning. However, despite its empirical success, the underlying mechanism of the projection head remains under-explored. In this paper, we develop an in-depth theoretical understanding of the projection head from the information-theoretic perspective. By establishing the theoretical guarantees on the downstream performance of the features before the projector, we reveal that an effective projector should act as an information bottleneck, filtering out the information irrelevant to the contrastive objective. Based on theoretical insights, we introduce modifications to projectors with training and structural regularizations. Empirically, our methods exhibit consistent improvement in the downstream performance across various real-world datasets, including CIFAR-10, CIFAR-100, and ImageNet-100. We believe our theoretical understanding on the role of the projection head will inspire more principled and advanced designs in this field. Code is available at \url{https://github.com/PKU-ML/Projector_Theory}.

Mask-based explanation methods offer a powerful framework for interpreting deep learning model predictions across diverse data modalities, such as images and time series, in which the central idea is to identify an instance-dependent mask that minimizes the performance drop from the resulting masked input. Different objectives for learning such masks have been proposed, all of which, in our view, can be unified under an information-theoretic framework that balances performance degradation of the masked input with the complexity of the resulting masked representation. Typically, these methods initialize the masks either uniformly or as all-ones. In this paper, we argue that an effective mask initialization strategy is as important as the development of novel learning objectives, particularly in light of the significant computational costs associated with existing mask-based explanation methods. To this end, we introduce a new gradient-based initialization technique called StartGrad, which is the first initialization method specifically designed for mask-based post-hoc explainability methods. Compared to commonly used strategies, StartGrad is provably superior at initialization in striking the aforementioned trade-off. Despite its simplicity, our experiments demonstrate that StartGrad enhances the optimization process of various state-of-the-art mask-explanation methods by reaching target metrics faster and, in some cases, boosting their overall performance.

Current research in online time series forecasting (OTSF) faces two significant issues. The first is information leakage, where models make predictions and are then evaluated on historical time steps that have already been used in backpropagation for parameter updates. The second is practicality: while forecasting in real-world applications typically emphasizes looking ahead and anticipating future uncertainties, prediction sequences in this setting include only one future step with the remaining being observed time points. This necessitates a redefinition of the OTSF setting, focusing on predicting unknown future steps and evaluating unobserved data points. Following this new setting, challenges arise in leveraging incomplete pairs of ground truth and predictions for backpropagation, as well as in generalizing accurate information without overfitting to noise from recent data streams. To address these challenges, we propose a novel dual-stream framework for online forecasting (DSOF): a slow stream that updates with complete data using experience replay, and a fast stream that adapts to recent data through temporal difference learning. This dual-stream approach updates a teacher-student model learned through a residual learning strategy, generating predictions in a coarse-to-fine manner. Extensive experiments demonstrate its improvement in forecasting performance in changing environments. Our code is publicly available at https://github.com/yyalau/iclr2025_dsof.

In modern deep neural networks, the learning dynamics of individual neurons are often obscure, as the networks are trained via global optimization. Conversely, biological systems build on self-organized, local learning, achieving robustness and efficiency with limited global information. Here, we show how self-organization between individual artificial neurons can be achieved by designing abstract bio-inspired local learning goals. These goals are parameterized using a recent extension of information theory, Partial Information Decomposition (PID), which decomposes the information that a set of information sources holds about an outcome into unique, redundant and synergistic contributions. Our framework enables neurons to locally shape the integration of information from various input classes, i.e., feedforward, feedback, and lateral, by selecting which of the three inputs should contribute uniquely, redundantly or synergistically to the output. This selection is expressed as a weighted sum of PID terms, which, for a given problem, can be directly derived from intuitive reasoning or via numerical optimization, offering a window into understanding task-relevant local information processing. Achieving neuron-level interpretability while enabling strong performance using local learning, our work advances a principled information-theoretic foundation for local learning strategies.

In this paper, we present InfoMax, a novel data pruning method, also known as coreset selection, designed to maximize the information content of selected samples while minimizing redundancy. By doing so, InfoMax enhances the overall informativeness of the coreset. The information of individual samples is measured by importance scores, which capture their influence or difficulty in model learning. To quantify redundancy, we use pairwise sample similarities, based on the premise that similar samples contribute similarly to the learning process. We formalize the coreset selection problem as a discrete quadratic programming (DQP) task, with the objective of maximizing the total information content, represented as the sum of individual sample contributions minus the redundancies introduced by similar samples within the coreset. To ensure practical scalability, we introduce an efficient gradient-based solver, complemented by sparsification techniques applied to the similarity matrix and dataset partitioning strategies. This enables InfoMax to seamlessly scale to datasets with millions of samples. Extensive experiments demonstrate the superior performance of InfoMax in various data pruning tasks, including image classification, vision-language pre-training, and instruction tuning for large language models.