ICLR 2025 Papers

Software engineers mainly write code by editing existing programs. In contrast, language models (LMs) autoregressively synthesize programs in a single pass. One explanation for this is the scarcity of sequential edit data. While high-quality instruction data for code synthesis is scarce, edit data for synthesis is even scarcer. To fill this gap, we develop a synthetic data generation algorithm called LintSeq. This algorithm refactors programs into sequences of synthetic edits by using a linter to procedurally sample across interdependent lines of source code. Synthetic edits sampled with LintSeq reflect the syntax and semantics of their programming language. To test the algorithm, we use it to refactor a dataset of instruction + program pairs into instruction + program-diff-sequence tuples. Then, we fine-tune a series of smaller LMs ranging from 2.6B to 14B parameters on both the re-factored and original versions of this dataset. We perform comprehensive evaluations comparing edit sequence code LMs against baselines on HumanEval, MBPP(+), CodeContests, DS-1000, and BigCodeBench. We show that models fine-tuned to iteratively synthesize code match or outperform baselines on pass@1, and exhibit better scaling across higher pass@k as a function of total test-time FLOPs. Finally, we also pretrain our own tiny LMs for code understanding. We show that fine-tuning these models to synthesize code edit-by-edit results in strong performance on HumanEval and MBPP(+) compared to existing code language models of similar scale such as CodeT5+, AlphaCode, and Codex.

The currently leading artificial neural network models of the visual ventral stream - which are derived from a combination of performance optimization and robustification methods - have demonstrated a remarkable degree of behavioral alignment with humans on visual categorization tasks. We show that image perturbations generated by these models can enhance the ability of humans to accurately report the ground truth class. Furthermore, we find that the same models can also be used out-of-the-box to predict the proportion of correct human responses to individual images, providing a simple, human-aligned estimator of the relative difficulty of each image. Motivated by these observations, we propose to augment visual learning in humans in a way that improves human categorization accuracy at test time. Our learning augmentation approach consists of (i) selecting images based on their model-estimated recognition difficulty, and (ii) applying image perturbations that aid recognition for novice learners. We find that combining these model-based strategies leads to categorization accuracy gains of 33-72% relative to control subjects without these interventions, on unmodified, randomly selected held-out test images. Beyond the accuracy gain, the training time for the augmented learning group was also shortened by 20-23%, despite both groups completing the same number of training trials. We demonstrate the efficacy of our approach in a fine-grained categorization task with natural images, as well as two tasks in clinically relevant image domains - histology and dermoscopy - where visual learning is notoriously challenging. To the best of our knowledge, our work is the first application of artificial neural networks to increase visual learning performance in humans by enhancing category-specific image features.

Self-supervised learning has become a cornerstone in computer vision, primarily divided into reconstruction-based methods like masked autoencoders (MAE) and discriminative methods such as contrastive learning (CL). Recent empirical observations reveal that MAE and CL capture different types of representations: CL tends to focus on global patterns, while MAE adeptly captures **both global and subtle local** information simultaneously. Despite a flurry of recent empirical investigations to shed light on this difference, theoretical understanding remains limited, especially on the dominant architecture **vision transformers** (ViTs). In this paper, to provide rigorous insights, we model the visual data distribution by considering two types of spatial features: dominant global features and comparatively minuscule local features, and study the impact of imbalance among these features. We analyze the training dynamics of one-layer softmax-based ViTs on both MAE and CL objectives using gradient descent. Our analysis shows that as the degree of feature imbalance varies, ViTs trained with the MAE objective effectively learn both global and local features to achieve near-optimal reconstruction, while the CL-trained ViTs favor predominantly global features, even under mild imbalance. These results provide a theoretical explanation for distinct behaviors of MAE and CL observed in empirical studies.

To embed structured knowledge within labels into feature representations, prior work (Zeng et al., 2022) proposed to use the Cophenetic Correlation Coefficient (CPCC) as a regularizer during supervised learning. This regularizer calculates pairwise Euclidean distances of class means and aligns them with the corresponding shortest path distances derived from the label hierarchy tree. However, class means may not be good representatives of the class conditional distributions, especially when they are multi-mode in nature. To address this limitation, under the CPCC framework, we propose to use the Earth Mover's Distance (EMD) to measure the pairwise distances among classes in the feature space. We show that our exact EMD method generalizes previous work, and recovers the existing algorithm when class-conditional distributions are Gaussian in the feature space. To further improve the computational efficiency of our method, we introduce the Optimal Transport-CPCC family by exploring four EMD approximation variants. Our most efficient OT-CPCC variant runs in linear time in the size of the dataset, while maintaining competitive performance across datasets and tasks. The code is available at https://github.com/uiuctml/OTCPCC.

Chain-of-thought (CoT) significantly enhances the reasoning performance of large language models (LLM). While current theoretical studies often attribute this improvement to increased expressiveness and computational capacity, we argue that expressiveness is not the primary limitation in the LLM regime, as current large models will fail on simple tasks. Using a parity-learning setup, we demonstrate that CoT can substantially improve sample efficiency even when the representation power is sufficient. Specifically, with CoT, a transformer can learn the function within polynomial samples, whereas without CoT, the required sample size is exponential. Additionally, we show that CoT simplifies the learning process by introducing sparse sequential dependencies among input tokens, and leads to a sparse and interpretable attention. We validate our theoretical analysis with both synthetic and real-world experiments, confirming that sparsity in attention layers is a key factor of the improvement induced by CoT.

Long-horizon combinatorial optimization problems (COPs), such as the Flexible Job-Shop Scheduling Problem (FJSP), often involve complex, interdependent decisions over extended time frames, posing significant challenges for existing solvers. While Rolling Horizon Optimization (RHO) addresses this by decomposing problems into overlapping shorter-horizon subproblems, such overlap often involves redundant computations. In this paper, we present L-RHO, the first learning-guided RHO framework for COPs. L-RHO employs a neural network to intelligently fix variables that in hindsight did not need to be re-optimized, resulting in smaller and thus easier-to-solve subproblems. For FJSP, this means identifying operations with unchanged machine assignments between consecutive subproblems. Applied to FJSP, L-RHO accelerates RHO by up to 54\% while significantly improving solution quality, outperforming other heuristic and learning-based baselines. We also provide in-depth discussions and verify the desirable adaptability and generalization of L-RHO across numerous FJSP variates, distributions, online scenarios and benchmark instances. Moreover, we provide a theoretical analysis to elucidate the conditions under which learning is beneficial.

Reinforcement learning (RL) has emerged as a promising tool for combinatorial optimization (CO) problems due to its ability to learn fast, effective, and generalizable solutions. Nonetheless, existing works mostly focus on one-shot deterministic CO, while sequential stochastic CO (SSCO) has rarely been studied despite its broad applications such as adaptive influence maximization (IM) and infectious disease intervention. In this paper, we study the SSCO problem where we first decide the budget (e.g., number of seed nodes in adaptive IM) allocation for all time steps, and then select a set of nodes for each time step. The few existing studies on SSCO simplify the problems by assuming a uniformly distributed budget allocation over the time horizon, yielding suboptimal solutions. We propose a generic hierarchical RL (HRL) framework called wake-sleep option (WS-option), a two-layer option-based framework that simultaneously decides adaptive budget allocation on the higher layer and node selection on the lower layer. WS-option starts with a coherent formulation of the two-layer Markov decision processes (MDPs), capturing the interdependencies between the two layers of decisions. Building on this, WS-option employs several innovative designs to balance the model's training stability and computational efficiency, preventing the vicious cyclic interference issue between the two layers. Empirical results show that WS-option exhibits significantly improved effectiveness and generalizability compared to traditional methods. Moreover, the learned model can be generalized to larger graphs, which significantly reduces the overhead of computational resources.

Equivariant diffusion models have emerged as the prevailing approach for generat- ing novel crystal materials due to their ability to leverage the physical symmetries of periodic material structures. However, current models do not effectively learn the joint distribution of atom types, fractional coordinates, and lattice structure of the crystal material in a cohesive end-to-end diffusion framework. Also, none of these models work under realistic setups, where users specify the desired characteristics that the generated structures must match. In this work, we introduce TGDMat, a novel text-guided diffusion model designed for 3D periodic material generation. Our approach integrates global structural knowledge through textual descriptions at each denoising step while jointly generating atom coordinates, types, and lattice structure using a periodic-E(3)-equivariant graph neural network (GNN). Extensive experiments using popular datasets on benchmark tasks reveal that TGDMat out- performs existing baseline methods by a good margin. Notably, for the structure prediction task, with just one generated sample, TGDMat outperforms all baseline models, highlighting the importance of text-guided diffusion. Further, in the genera- tion task, TGDMat surpasses all baselines and their text-fusion variants, showcasing the effectiveness of the joint diffusion paradigm. Additionally, incorporating textual knowledge reduces overall training and sampling computational overhead while enhancing generative performance when utilizing real-world textual prompts from experts. Code is available at https://github.com/kdmsit/TGDMat

Recent advancements in Large Language Models (LLMs) have sparked interest in their mathematical reasoning capabilities. While performance on the widely popular GSM8K benchmark has improved, questions remain about whether reported evaluation metrics are reliable, and reasoning abilities of LLMs have advanced. To overcome the limitations of existing evaluations, we introduce GSM-Symbolic, an improved benchmark created from symbolic templates that allow for the generation of a diverse set of questions. GSM-Symbolic enables more controllable evaluations, providing key insights and more reliable metrics for measuring the reasoning capabilities of models. Our findings reveal that LLMs exhibit noticeable variance when responding to different instantiations of the same question. Specifically, the performance of models declines when only the numerical values in the question are altered in the GSM-Symbolic benchmark. Furthermore, we investigate the fragility of mathematical reasoning in these models and demonstrate that their performance significantly deteriorates as the number of clauses in a question increases. We hypothesize that this decline is due to the fact that current LLMs are not capable of genuine logical reasoning; instead, they attempt to replicate the reasoning steps observed in their training data. When we add a single clause that appears relevant to the question, we observe significant performance drops (up to 65%) across all state-of-the-art models, even though the added clause does not contribute to the reasoning chain needed to reach the final answer. Overall, our work provides a more nuanced understanding of LLMs' capabilities and limitations in mathematical reasoning.

Bidirectional models are considered essential for strong text embeddings. Recent approaches to adapt autoregressive language models (LMs) into strong text embedding models have largely had the requirement to modify the LM architecture to be bidirectional. We challenge this premise by introducing ``echo embeddings'' which converts autoregressive LMs into high quality text embedding models \emph{without} changing the architecture or requiring fine-tuning. By repeating the input and extracting embeddings from the repeated tokens—which have access to all original tokens—echo embeddings improve over classical LM embeddings by over 5\% in zero-shot settings. Our zero-shot embeddings nearly match those obtained by bidirectionally-converted LMs that undergo additional masked-language modeling training. Echo embeddings are also compatible with supervised fine-tuning, matching or outperforming bidirectionally-converted LMs in an apples-to-apples comparison, even with an identical compute budget during training and inference. Overall, repetition is a simple and effective strategy to circumvent the need for bidirectional attention in embedding models, paving the way towards a unified architecture for all NLP tasks.

Graph Anomaly Detection (GAD) is crucial for identifying abnormal entities within networks, garnering significant attention across various fields. Traditional unsupervised methods, which decode encoded latent representations of unlabeled data with a reconstruction focus, often fail to capture critical discriminative content, leading to suboptimal anomaly detection. To address these challenges, we present a Diffusion-based Graph Anomaly Detector (DiffGAD). At the heart of DiffGAD is a novel latent space learning paradigm, meticulously designed to enhance the model's proficiency by guiding it with discriminative content. This innovative approach leverages diffusion sampling to infuse the latent space with discriminative content and introduces a content-preservation mechanism that retains valuable information across different scales, significantly improving the model’s adeptness at identifying anomalies with limited time and space complexity. Our comprehensive evaluation of DiffGAD, conducted on six real-world and large-scale datasets with various metrics, demonstrated its exceptional performance. Our code is available at https://github.com/fortunato-all/DiffGAD

Action-constrained reinforcement learning (ACRL) is a generic framework for learning control policies with zero action constraint violation, which is required by various safety-critical and resource-constrained applications. The existing ACRL methods can typically achieve favorable constraint satisfaction but at the cost of either high computational burden incurred by the quadratic programs (QP) or increased architectural complexity due to the use of sophisticated generative models. In this paper, we propose a generic and computationally efficient framework that can adapt a standard unconstrained RL method to ACRL through two modifications: (i) To enforce the action constraints, we leverage the classic acceptance-rejection method, where we treat the unconstrained policy as the proposal distribution and derive a modified policy with feasible actions. (ii) To improve the acceptance rate of the proposal distribution, we construct an augmented two-objective Markov decision process (MDP), which include additional self-loop state transitions and a penalty signal for the rejected actions. This augmented MDP incentives the learned policy to stay close to the feasible action sets. Through extensive experiments in both robot control and resource allocation domains, we demonstrate that the proposed framework enjoys faster training progress, better constraint satisfaction, and a lower action inference time simultaneously than the state-of-the-art ACRL methods. We have made the source code publicly available to encourage further research in this direction.

We present Uni$^2$Det, a brand new framework for unified and universal multi-dataset training on 3D detection, enabling robust performance across diverse domains and generalization to unseen domains. Due to substantial disparities in data distribution and variations in taxonomy across diverse domains, training such a detector by simply merging datasets poses a significant challenge. Motivated by this observation, we introduce multi-stage prompting modules for multi-dataset 3D detection, which leverages prompts based on the characteristics of corresponding datasets to mitigate existing differences. This elegant design facilitates seamless plug-and-play integration within various advanced 3D detection frameworks in a unified manner, while also allowing straightforward adaptation for universal applicability across datasets. Experiments are conducted across multiple dataset consolidation scenarios involving KITTI, Waymo, and nuScenes, demonstrating that our Uni$^2$Det outperforms existing methods by a large margin in multi-dataset training. Notably, results on zero-shot cross-dataset transfer validate the generalization capability of our proposed method. Our code is available at https://github.com/ThomasWangY/Uni2Det.

Video generation technologies are developing rapidly and have broad potential applications. Among these technologies, camera control is crucial for generating professional-quality videos that accurately meet user expectations. However, existing camera control methods still suffer from several limitations, including control precision and the neglect of the control for subject motion dynamics. In this work, we propose I2VControl-Camera, a novel camera control method that significantly enhances controllability while providing adjustability over the strength of subject motion. To improve control precision, we employ point trajectory in the camera coordinate system instead of only extrinsic matrix information as our control signal. To accurately control and adjust the strength of subject motion, we explicitly model the higher-order components of the video trajectory expansion, not merely the linear terms, and design an operator that effectively represents the motion strength. We use an adapter architecture that is independent of the base model structure. Experiments on static and dynamic scenes show that our framework outperformances previous methods both quantitatively and qualitatively. Project page: https://wanquanf.github.io/I2VControlCamera.

Recent research has shown that Random Projection (RP) can effectively improve the performance of pre-trained models in Continual learning (CL). The authors hypothesized that using RP to map features onto a higher-dimensional space can make them more linearly separable. In this work, we theoretically analyze the role of RP and present its benefits for improving the model’s generalization ability in each task and facilitating CL overall. Additionally, we take this result to the next level by proposing a Multi-View Random Projection scheme for a stronger ensemble classifier. In particular, we train a set of linear experts, among which diversity is encouraged based on the principle of AdaBoost, which was initially very challenging to apply to CL. Moreover, we employ a task-based adaptive backbone with distinct prompts dedicated to each task for better representation learning. To properly select these task-specific components and mitigate potential feature shifts caused by misprediction, we introduce a simple yet effective technique called the self-improvement process. Experimentally, our method consistently outperforms state-of-the-art baselines across a wide range of datasets.

Positional encodings (PEs) are essential for effective graph representation learning because they provide position awareness in inherently position-agnostic transformer architectures and increase the expressive capacity of Graph Neural Networks (GNNs). However, designing powerful and efficient PEs for graphs poses significant challenges due to the absence of canonical node ordering and the scale of the graph. In this work, we identify four key properties that graph PEs should satisfy: stability, expressive power, scalability, and genericness. We find that existing eigenvector-based PE methods often fall short of jointly satisfying these criteria. To address this gap, we introduce PEARL, a novel framework of learnable PEs for graphs. Our primary insight is that message-passing GNNs function as nonlinear mappings of eigenvectors, enabling the design of GNN architectures for generating powerful and efficient PEs. A crucial challenge lies in initializing node features in a manner that is both expressive and permutation equivariant. We tackle this by initializing GNNs with random node inputs or standard basis vectors, thereby unlocking the expressive power of message-passing operations, while employing statistical pooling functions to maintain permutation equivariance. Our analysis demonstrates that PEARL approximates equivariant functions of eigenvectors with linear complexity, while rigorously establishing its stability and high expressive power. Experimental evaluations show that PEARL outperforms lightweight versions of eigenvector-based PEs and achieves comparable performance to full eigenvector-based PEs, but with one or two orders of magnitude lower complexity. Our code is available at https://github.com/ehejin/Pearl-PE.

Multimodal Large Language Models (MLLMs) have emerged as a central focus in both industry and academia, but often suffer from biases introduced by visual and language priors, which can lead to multimodal hallucination. These biases arise from the visual encoder and the Large Language Model (LLM) backbone, affecting the attention mechanism responsible for aligning multimodal inputs. Existing decoding-based mitigation methods focus on statistical correlations and overlook the causal relationships between attention mechanisms and model output, limiting their effectiveness in addressing these biases. To tackle this issue, we propose a causal inference framework termed CausalMM that applies structural causal modeling to MLLMs, treating modality priors as a confounder between attention mechanisms and output. Specifically, by employing backdoor adjustment and counterfactual reasoning at both the visual and language attention levels, our method mitigates the negative effects of modality priors and enhances the alignment of MLLM's inputs and outputs, with a maximum score improvement of 65.3% on 6 VLind-Bench indicators and 164 points on MME Benchmark compared to conventional methods. Extensive experiments validate the effectiveness of our approach while being a plug-and-play solution. Our code is available at: https://github.com/The-Martyr/CausalMM.

Material discovery is a critical research area with profound implications for various industries. In this work, we introduce MatExpert, a novel framework that leverages Large Language Models (LLMs) and contrastive learning to accelerate the discovery and design of new solid-state materials. Inspired by the workflow of human materials design experts, our approach integrates three key stages: retrieval, transition, and generation. First, in the retrieval stage, MatExpert identifies an existing material that closely matches the desired criteria. Second, in the transition stage, MatExpert outlines the necessary modifications to transform this material formulation to meet specific requirements outlined by the initial user query. Third, in the generation state, MatExpert performs detailed computations and structural generation to create a new material based on the provided information. Our experimental results demonstrate that MatExpert outperforms state-of-the-art methods in material generation tasks, achieving superior performance across various metrics including validity, distribution, and stability. As such, MatExpert represents a meaningful advancement in computational material discovery using langauge-based generative models.

Since the success of GPT, large language models (LLMs) have revolutionized machine learning and have initiated the so-called *LLM prompting* paradigm. In the era of LLMs, people train a single general-purpose LLM and provide the LLM with different *prompts* to perform different tasks. However, such empirical success largely lacks theoretical understanding. Here, we present the first theoretical study on the LLM prompting paradigm to the best of our knowledge. In this work, we show that prompting is in fact Turing-complete: there exists a finite-size Transformer such that for any computable function, there exists a corresponding prompt following which the Transformer computes the function. Furthermore, we show that even though we use only a single finite-size Transformer, it can still achieve nearly the same complexity bounds as that of the class of all unbounded-size Transformers. Overall, our result reveals that prompting can enable a single finite-size Transformer to be efficiently universal, which establishes a theoretical underpinning for prompt engineering in practice.