ICLR 2025 Papers

Optimal Transport (OT) theory investigates the cost-minimizing transport map that moves a source distribution to a target distribution. Recently, several approaches have emerged for learning the optimal transport map for a given cost function using neural networks. We refer to these approaches as the OT Map. OT Map provides a powerful tool for diverse machine learning tasks, such as generative modeling and unpaired image-to-image translation. However, existing methods that utilize max-min optimization often experience training instability and sensitivity to hyperparameters. In this paper, we propose a novel method to improve stability and achieve a better approximation of the OT Map by exploiting displacement interpolation, dubbed Displacement Interpolation Optimal Transport Model (DIOTM). We derive the dual formulation of displacement interpolation at specific time $t$ and prove how these dual problems are related across time. This result allows us to utilize the entire trajectory of displacement interpolation in learning the OT Map. Our method improves the training stability and achieves superior results in estimating optimal transport maps. We demonstrate that DIOTM outperforms existing OT-based models on image-to-image translation tasks.

Developing inherently interpretable models for prediction has gained prominence in recent years. A subclass of these models, wherein the interpretable network relies on learning high-level concepts, are valued because of closeness of concept representations to human communication. However, the visualization and understanding of the learnt unsupervised dictionary of concepts encounters major limitations, especially for large-scale images. We propose here a novel method that relies on mapping the concept features to the latent space of a pretrained generative model. The use of a generative model enables high quality visualization, and lays out an intuitive and interactive procedure for better interpretation of the learnt concepts by imputing concept activations and visualizing generated modifications. Furthermore, leveraging pretrained generative models has the additional advantage of making the training of the system more efficient. We quantitatively ascertain the efficacy of our method in terms of accuracy of the interpretable prediction network, fidelity of reconstruction, as well as faithfulness and consistency of learnt concepts. The experiments are conducted on multiple image recognition benchmarks for large-scale images. Project page available at https://jayneelparekh.github.io/VisCoIN_project_page/

Verifiers or reward models are often used to enhance the reasoning performance of large language models (LLMs). A common approach is the Best-of-N method, where N candidate solutions generated by the LLM are ranked by a verifier, and the best one is selected. While LLM-based verifiers are typically trained as discriminative classifiers to score solutions, they do not utilize the text generation capabilities of pretrained LLMs. To overcome this limitation, we instead propose training verifiers using the ubiquitous next-token prediction objective, jointly on verification and solution generation. Compared to standard verifiers, such generative verifiers (GenRM) can benefit from several advantages of LLMs: they integrate seamlessly with instruction tuning, enable chain-of-thought reasoning, and can utilize additional test-time compute via majority voting for better verification. We demonstrate that GenRM outperforms discriminative, DPO verifiers, and LLM-as-a-Judge, resulting in large performance gains with Best-of-N, namely 5% → 45.3% on algorithmic tasks, 73% → 93.4% on GSM8K, and 28% →44.6% on easy-to-hard generalization on MATH. Furthermore, we find that training GenRM with synthetic verification rationales is sufficient to pick out subtle errors on math problems. Finally, we demonstrate that generative verifiers scale favorably with model size and inference-time compute.

Transformers have found extensive applications across various domains due to their powerful fitting capabilities. This success can be partially attributed to their inherent nonlinearity. Thus, in addition to the ReLU function employed in the original transformer architecture, researchers have explored alternative modules such as GeLU and SwishGLU to enhance nonlinearity and thereby augment representational capacity. In this paper, we propose a novel category of polynomial composition activations (PolyCom), designed to optimize the dynamics of transformers. Theoretically, we provide a comprehensive mathematical analysis of PolyCom, highlighting its enhanced expressivity and efficacy relative to other activation functions. Notably, we demonstrate that networks incorporating PolyCom achieve the **optimal approximation rate**, indicating that PolyCom networks require minimal parameters to approximate general smooth functions in Sobolev spaces. We conduct empirical experiments on the pre-training configurations of large language models (LLMs), including both dense and sparse architectures. By substituting conventional activation functions with PolyCom, we enable LLMs to capture higher-order interactions within the data, thus improving performance metrics in terms of accuracy and convergence rates. Extensive experimental results demonstrate the effectiveness of our method, showing substantial improvements over other activation functions. Code is available at https://github.com/BryceZhuo/PolyCom.

This study addresses the challenge of noise in training datasets for Direct Preference Optimization (DPO), a method for aligning Large Language Models (LLMs) with human preferences. We categorize noise into pointwise noise, which includes low-quality data points, and pairwise noise, which encompasses erroneous data pair associations that affect preference rankings. Utilizing Distributionally Robust Optimization (DRO), we enhance DPO's resilience to these types of noise. Our theoretical insights reveal that DPO inherently embeds DRO principles, conferring robustness to pointwise noise, with the regularization coefficient $\beta$ playing a critical role in its noise resistance. Extending this framework, we introduce Distributionally Robustifying DPO (Dr. DPO), which integrates pairwise robustness by optimizing against worst-case pairwise scenarios. The novel hyperparameter $\beta'$ in Dr. DPO allows for fine-tuned control over data pair reliability, providing a strategic balance between exploration and exploitation in noisy training environments. Empirical evaluations demonstrate that Dr. DPO substantially improves the quality of generated text and response accuracy in preference datasets, showcasing enhanced performance in both noisy and noise-free settings.

Recent advances in Code Large Language Models (CodeLLMs) have primarily focused on open-ended code generation, often overlooking the crucial aspect of code understanding & reasoning. To bridge this gap, we introduce CodeMMLU, a comprehensive multiple-choice benchmark designed to evaluate the depth of software and code comprehension in LLMs. CodeMMLU includes nearly 20,000 questions spanning diverse domains, including code analysis, defect detection, and software engineering principles across multiple programming languages. Unlike traditional benchmarks that emphasize code generation, CodeMMLU assesses a model’s ability to reason about programs across a wide-range of tasks such as code repair, execution reasoning, and fill-in-the-blank challenges. Our extensive evaluation reveals that even state-of-the-art models struggle with CodeMMLU, highlighting significant gaps in comprehension beyond generation. By emphasizing the essential connection between code understanding and effective AI-assisted development, CodeMMLU provides a critical resource for advancing more reliable and capable coding assistants.

Classification tasks play a fundamental role in various applications, spanning domains such as healthcare, natural language processing and computer vision. With the growing popularity and capacity of machine learning models, people can easily access trained classifiers as a service online or offline. However, model use comes with a cost and classifiers of higher capacity (such as large foundation models) usually incur higher inference costs. To harness the respective strengths of different classifiers, we propose a principled approach, OCCAM, to compute the best classifier assignment strategy over classification queries (termed as the optimal model portfolio) so that the aggregated accuracy is maximized, under user-specified cost budgets. Our approach uses an unbiased and low-variance accuracy estimator and effectively computes the optimal solution by solving an integer linear programming problem. On a variety of real-world datasets, OCCAM achieves 40% cost reduction with little to no accuracy drop.

Masked diffusion models (MDMs) have emerged as a popular research topic for generative modeling of discrete data, thanks to their superior performance over other discrete diffusion models, and are rivaling the auto-regressive models (ARMs) for language modeling tasks. The recent effort in simplifying the masked diffusion framework further leads to alignment with continuous-space diffusion models and more principled training and sampling recipes. In this paper, however, we reveal that both training and sampling of MDMs are theoretically free from the time variable, arguably the key signature of diffusion models, and are instead equivalent to masked models. The connection on the sampling aspect is drawn by our proposed first-hitting sampler (FHS). Specifically, we show that the FHS is theoretically equivalent to MDMs' original generation process while significantly alleviating the time-consuming categorical sampling and achieving a 20$\times$ speedup. In addition, our investigation raises doubts about whether MDMs can truly beat ARMs in text generation. We identify, for the first time, an underlying numerical issue, even with the commonly used 32-bit floating-point precision, which results in inaccurate categorical sampling. We show that it lowers the effective temperature both theoretically and empirically, and the resulting decrease in token diversity makes previous evaluations, which assess the generation quality solely through the incomplete generative perplexity metric, somewhat unfair.

Most existing graph diffusion models have significant bias problems. We observe that the forward diffusion’s maximum perturbation distribution in most models deviates from the standard Gaussian distribution, while reverse sampling consistently starts from a standard Gaussian distribution, which results in a reverse-starting bias. Together with the inherent exposure bias of diffusion models, this results in degraded generation quality. This paper proposes a comprehensive approach to mitigate both biases. To mitigate reverse-starting bias, we employ a newly designed Langevin sampling algorithm to align with the forward maximum perturbation distribution, establishing a new reverse-starting point. To address the exposure bias, we introduce a score correction mechanism based on a newly defined score difference. Our approach, which requires no network modifications, is validated across multiple models, datasets, and tasks, achieving state-of-the-art results.

Large Language Models (LLMs) have become more prevalent in long-context applications such as interactive chatbots, document analysis, and agent workflows, but it is challenging to serve long-context requests with low latency and high throughput. Speculative decoding (SD) is a widely used technique to reduce latency losslessly, but the conventional wisdom suggests that its efficacy is limited to small batch sizes. In MagicDec, we show that surprisingly SD can achieve speedup even for a high throughput inference regime for moderate to long sequences. More interestingly, an intelligent drafting strategy can achieve better speedup with increasing batch size based on our rigorous analysis. MagicDec first identifies the bottleneck shifts with increasing batch size and sequence length, and uses these insights to deploy SD more effectively for high throughput inference. We leverage draft model with sparse KV cache to address the KV bottleneck, which scales with both sequence length and batch size. Additionally, we propose a theoretical model to select the optimal drafting strategy for maximum speedup. Our work highlights the broad applicability of speculative decoding in long-context serving, as it can enhance throughput and reduce latency without compromising accuracy. For moderate to long sequences, we demonstrate up to 2.51x speedup for LLaMA-3.1-8B when serving batch sizes ranging from 32 to 256 on various types of hardware and tasks.

Recent works on open-vocabulary 3D instance segmentation show strong promise but at the cost of slow inference speed and high computation requirements. This high computation cost is typically due to their heavy reliance on aggregated clip features from multi-view, which require computationally expensive 2D foundation models like Segment Anything (SAM) and CLIP. Consequently, this hampers their applicability in many real-world applications that require both fast and accurate predictions. To this end, we propose a novel open-vocabulary 3D instance segmentation approach, named Open-YOLO 3D, that efficiently leverages only 2D object detection from multi-view RGB images for open-vocabulary 3D instance segmentation. We demonstrate that our proposed Multi-View Prompt Distribution (MVPDist) method makes use of multi-view information to account for misclassification from the object detector to predict a reliable label for 3D instance masks. Furthermore, since projections of 3D object instances are already contained within the 2D bounding boxes, we show that our proposed low granularity label maps, which require only a 2D object detector to construct, are sufficient and very fast to predict prompt IDs for 3D instance masks when used with our proposed MVPDist. We validate our Open-YOLO 3D on two benchmarks, ScanNet200 and Replica, under two scenarios: (i) with ground truth masks, where labels are required for given object proposals, and (ii) with class-agnostic 3D proposals generated from a 3D proposal network. Our Open-YOLO 3D achieves state-of-the-art performance on both datasets while obtaining up to $\sim$16$\times$ speedup compared to the best existing method in literature. On ScanNet200 val. set, our Open-YOLO 3D achieves mean average precision (mAP) of 24.7% while operating at 22 seconds per scene. github.com/aminebdj/OpenYOLO3D

Vision foundation models, particularly the ViT family, have revolutionized image understanding by providing rich semantic features. However, despite their success in 2D comprehension, their abilities on grasping 3D spatial relationships are still unclear. In this work, we evaluate and enhance the 3D awareness of ViT-based models. We begin by systematically assessing their ability to learn 3D equivariant features, specifically examining the consistency of semantic embeddings across different viewpoints. Our findings indicate that improved 3D equivariance leads to better performance on various downstream tasks, including pose estimation, tracking, and semantic transfer. Building on this insight, we propose a simple yet effective finetuning strategy based on 3D correspondences, which significantly enhances the 3D understanding of existing vision models. Remarkably, even finetuning on a single object for just one iteration results in substantial performance gains. Code is available on https://github.com/qq456cvb/3DCorrEnhance.

Open-vocabulary semantic segmentation is a challenging task that assigns seen or unseen class labels to individual pixels. While recent works with vision-language models (VLMs) have shown promising results in zero-shot semantic segmentation, they still struggle to accurately localize class-related objects. In this work, we argue that CLIP-based prior works yield patch-wise noisy class predictions while having highly correlated class distributions for each object. Then, we propose Class Distribution-induced Attention Map, dubbed CDAM, that is generated by the Jensen-Shannon divergence between class distributions of two patches that belong to the same (class) object. This CDAM can be used for open-vocabulary semantic segmentation by integrating it into the final layer of CLIP to enhance the capability to accurately localize desired classes. Our class distribution-induced attention scheme can easily work with multi-scale image patches as well as augmented text prompts for further enhancing attention maps. By exploiting class distribution, we also propose robust entropy-based background thresholding for the inference of semantic segmentation. Interestingly, the core idea of our proposed method does not conflict with other prior arts in zero-shot semantic segmentation, thus can be synergetically used together, yielding substantial improvements in performance across popular semantic segmentation benchmarks.

Communication efficiency has garnered significant attention as it is considered the main bottleneck for large-scale decentralized Machine Learning applications in distributed and federated settings. In this regime, clients are restricted to transmitting small amounts of compressed information to their neighbors over a communication graph. Numerous endeavors have been made to address this challenging problem by developing algorithms with compressed communication for decentralized non-convex optimization problems. Despite considerable efforts, current theoretical understandings of the problem are still very limited, and existing algorithms all suffer from various limitations. In particular, these algorithms typically rely on strong, and often infeasible assumptions such as bounded data heterogeneity or require large batch access while failing to achieve linear speedup with the number of clients. In this paper, we introduce MoTEF, a novel approach that integrates communication compression with $\textbf{Mo}$mentum $\textbf{T}$racking and $\textbf{E}$rror $\textbf{F}$eedback. MoTEF is the first algorithm to achieve an asymptotic rate matching that of distributed SGD under arbitrary data heterogeneity, hence resolving a long-standing theoretical obstacle in decentralized optimization with compressed communication. We provide numerical experiments to validate our theoretical findings and confirm the practical superiority of MoTEF.

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 cooperative multi-agent reinforcement learning (MARL), well-designed communication protocols can effectively facilitate consensus among agents, thereby enhancing task performance. Moreover, in large-scale multi-agent systems commonly found in real-world applications, effective communication plays an even more critical role due to the escalated challenge of partial observability compared to smaller-scale setups. In this work, we endeavor to develop a scalable communication protocol for MARL. Unlike previous methods that focus on selecting optimal pairwise communication links—a task that becomes increasingly complex as the number of agents grows—we adopt a global perspective on communication topology design. Specifically, we propose utilizing the exponential topology to enable rapid information dissemination among agents by leveraging its small-diameter and small-size properties. This approach leads to a scalable communication protocol, named ExpoComm. To fully unlock the potential of exponential graphs as communication topologies, we employ memory-based message processors and auxiliary tasks to ground messages, ensuring that they reflect global information and benefit decision-making. Extensive experiments on large-scale cooperative benchmarks, including MAgent and Infrastructure Management Planning, demonstrate the superior performance and robust zero-shot transferability of ExpoComm compared to existing communication strategies. The code is publicly available at [https://github.com/LXXXXR/ExpoComm](https://github.com/LXXXXR/ExpoComm).

Two-stage adaptive robust optimization (ARO) is a powerful approach for planning under uncertainty, balancing first-stage decisions with recourse decisions made after uncertainty is realized. To account for uncertainty, modelers typically define a simple uncertainty set over which potential outcomes are considered. However, classical methods for defining these sets unintentionally capture a wide range of unrealistic outcomes, resulting in overly-conservative and costly planning in anticipation of unlikely contingencies. In this work, we introduce AGRO, a solution algorithm that performs adversarial generation for two-stage adaptive robust optimization using a variational autoencoder. AGRO generates high-dimensional contingencies that are simultaneously adversarial and realistic, improving the robustness of first-stage decisions at a lower planning cost than standard methods. To ensure generated contingencies lie in high-density regions of the uncertainty distribution, AGRO defines a tight uncertainty set as the image of "latent" uncertainty sets under the VAE decoding transformation. Projected gradient ascent is then used to maximize recourse costs over the latent uncertainty sets by leveraging differentiable optimization methods. We demonstrate the cost-efficiency of AGRO by applying it to both a synthetic production-distribution problem and a real-world power system expansion setting. We show that AGRO outperforms the standard column-and-constraint algorithm by up to 1.8% in production-distribution planning and up to 8% in power system expansion.

Anomaly detection, indicating to identify the anomalies that significantly deviate from the majority normal instances of data, has been an important role in machine learning and related applications. Despite the significant success achieved in anomaly detection on image and text data, the accurate Tabular Anomaly Detection (TAD) has still been hindered due to the lack of clear prior semantic information in the tabular data. Most state-of-the-art TAD studies are along the line of reconstruction, which first reconstruct training data and then use reconstruction errors to decide anomalies; however, reconstruction on training data can still hardly distinguish anomalies due to the data entanglement in their representations. To address this problem, in this paper, we propose a novel approach Decomposed Representation Learning (DRL), to re-map data into a tailor-designed constrained space, in order to capture the underlying shared patterns of normal samples and differ anomalous patterns for TAD. Specifically, we enforce the representation of each normal sample in the latent space to be decomposed into a weighted linear combination of randomly generated orthogonal basis vectors, where these basis vectors are both data-free and training-free. Furthermore, we enhance the discriminative capability between normal and anomalous patterns in the latent space by introducing a novel constraint that amplifies the discrepancy between these two categories, supported by theoretical analysis. Finally, extensive experiments on 40 tabular datasets and 16 competing tabular anomaly detection algorithms show that our method achieves state-of-the-art performance.

Policy learning through behavior cloning poses significant challenges, particularly when demonstration data is limited. In this work, we present HyPoGen, a novel optimization-biased hypernetwork for policy generation. The proposed hypernetwork learns to synthesize optimal policy parameters solely from task specifications -- without accessing training data -- by modeling policy generation as an approximation of the optimization process executed over a finite number of steps and assuming these specifications serve as a sufficient representation of the demonstration data. By incorporating structural designs that bias the hypernetwork towards optimization, we can improve its generalization capability while only training on source task demonstrations. During the feed-forward prediction pass, the hypernetwork effectively performs an optimization in the latent (compressed) policy space, which is then decoded into policy parameters for action prediction. Experimental results on locomotion and manipulation benchmarks show that HyPoGen significantly outperforms state-of-the-art methods in generating policies for unseen target tasks without any demonstrations, achieving higher success rates and underscoring the potential of optimization-biased hypernetworks in advancing generalizable policy generation. Our code and data are available at: https://github.com/ReNginx/HyPoGen.