ICLR 2025 论文列表

Understanding multi-agent movement is critical across various fields. The conventional approaches typically focus on separate tasks such as trajectory prediction, imputation, or spatial-temporal recovery. Considering the unique formulation and constraint of each task, most existing methods are tailored for only one, limiting the ability to handle multiple tasks simultaneously, which is a common requirement in real-world scenarios. Another limitation is that widely used public datasets mainly focus on pedestrian movements with casual, loosely connected patterns, where interactions between individuals are not always present, especially at a long distance, making them less representative of more structured environments. To overcome these limitations, we propose a Unified Trajectory Generation model, UniTraj, that processes arbitrary trajectories as masked inputs, adaptable to diverse scenarios in the domain of sports games. Specifically, we introduce a Ghost Spatial Masking (GSM) module, embedded within a Transformer encoder, for spatial feature extraction. We further extend recent State Space Models (SSMs), known as the Mamba model, into a Bidirectional Temporal Mamba (BTM) to better capture temporal dependencies. Additionally, we incorporate a Bidirectional Temporal Scaled (BTS) module to thoroughly scan trajectories while preserving temporal missing relationships. Furthermore, we curate and benchmark three practical sports datasets, Basketball-U, Football-U, and Soccer-U, for evaluation. Extensive experiments demonstrate the superior performance of our model. We hope that our work can advance the understanding of human movement in real-world applications, particularly in sports. Our datasets, code, and model weights are available here https://github.com/colorfulfuture/UniTraj-pytorch.

Zeolites are crystalline porous materials that have been widely utilized in petrochemical industries as well as sustainable chemistry areas. Synthesis of zeolites often requires small molecules termed Organic Structure Directing Agents (OSDAs), which are critical in forming the porous structure. Molecule generation models can aid the design of OSDAs, but they are limited by single functionality and lack of interactivity. Meanwhile, large language models (LLMs) such as GPT-4, as general-purpose artificial intelligence systems, excel in instruction comprehension, logical reasoning, and interactive communication. However, LLMs lack in-depth chemistry knowledge and first-principle computation capabilities, resulting in uncontrollable outcomes even after fine-tuning. In this paper, we propose OSDA Agent, an interactive OSDA design framework that leverages LLMs as the brain, coupled with computational chemistry tools. The OSDA Agent consists of three main components: the Actor, responsible for generating potential OSDA structures; the Evaluator, which assesses and scores the generated OSDAs using computational chemistry tools; and the Self-reflector, which produces reflective summaries based on the Evaluator's feedback to refine the Actor's subsequent outputs. Experiments on representative zeolite frameworks show the generation-evaluation-reflection-refinement workflow can perform de novo design of OSDAs with superior generation quality than the pure LLM model, generating candidates consistent with experimentally validated OSDAs and optimizing known OSDAs.

The Mixture-of-Experts (MoE) architecture enables a significant increase in the total number of model parameters with minimal computational overhead. However, it is not clear what performance tradeoffs, if any, exist between MoEs and standard dense transformers. In this paper, we show that as we increase the number of experts (while fixing the number of active parameters), the memorization performance consistently increases while the reasoning capabilities saturate. We begin by analyzing the theoretical limitations of MoEs at reasoning. We prove that there exist graph problems that cannot be solved by any number of experts of a certain width; however, the same task can be easily solved by a dense model with a slightly larger width. On the other hand, we find that on memory-intensive tasks, MoEs can effectively leverage a small number of active parameters with a large number of experts to memorize the data. We empirically validate these findings on synthetic graph problems and memory-intensive closed book retrieval tasks. Lastly, we pre-train a series of MoEs and dense transformers and evaluate them on commonly used benchmarks in math and natural language. We find that increasing the number of experts helps solve knowledge-intensive tasks, but fails to yield the same benefits for reasoning tasks.

Multimodal Large Language Models (MLLMs) exhibit promising advancements across various tasks, yet they still encounter significant trustworthiness issues. Prior studies apply Split Conformal Prediction (SCP) in language modeling to construct prediction sets with statistical guarantees. However, these methods typically rely on internal model logits or are restricted to multiple-choice settings, which hampers their generalizability and adaptability in dynamic, open-ended environments. In this paper, we introduce *TRON*, a **t**wo-step framework for **r**isk c**o**ntrol and assessme**n**t, applicable to any MLLM that supports sampling in both open-ended and closed-ended scenarios. *TRON* comprises two main components: (1) a novel conformal score to **sample** response sets of minimum size, and (2) a nonconformity score to **identify** high-quality responses based on self-consistency theory, controlling the error rates by two specific risk levels. Furthermore, we investigate semantic redundancy in prediction sets within open-ended contexts for the first time, leading to a promising evaluation metric for MLLMs based on average set size. Our comprehensive experiments across four Video Question-Answering (VideoQA) datasets utilizing eight MLLMs show that *TRON* achieves desired error rates bounded by two user-specified risk levels. Additionally, deduplicated prediction sets maintain adaptiveness while being more efficient and stable for risk assessment under different risk levels.

Large Language Models (LLMs), while demonstrating remarkable capabilities across various applications, present significant challenges during inference due to their substantial model size, especially when deployed on edge devices. Activation sparsity offers a promising solution to reduce computation and memory movement, enabling more efficient inference, particularly for small-batch on-device applications. However, current approaches face limitations with non-ReLU activation function, which are foundational to most advanced LLMs, or require heavy continual training. Additionally, the difficulty in predicting active channels and limited achievable sparsity ratios constrain the effectiveness of activation sparsity-based methods. In this paper, we introduce R-Sparse, a training-free activation sparsity approach capable of achieving high sparsity levels in advanced LLMs. We conducted two preliminary investigations into how different components contribute to the output within a single linear layer and found two key observations: (i) the non-sparse components of the input function can be regarded as a few bias terms, and (ii) The full computation can be effectively approximated by an appropriate combination of input channels and weight singular values. Building on this, we replace the linear layers in LLMs with a rank-aware sparse inference method that leverages the sparsity of input channels and singular value components, eliminating the need for active channel prediction like the output sparsity based approaches. Experiments on Llama-2/3 and Mistral models across ten diverse tasks demonstrate that R-Sparse achieves comparable performance at 50\% model-level sparsity, resulting in a significant 43\% end-to-end efficient improvements with customized kernels.

Adversarial multiplayer games are an important object of study in multiagent learning. In particular, polymatrix zero-sum games are a multiplayer setting where Nash equilibria are known to be efficiently computable. Towards understanding the limits of tractability in polymatrix games, we study the computation of Nash equilibria in such games where each pair of players plays either a zero-sum or a coordination game. We are particularly interested in the setting where players can be grouped into a small number of teams of identical interest. While the three-team version of the problem is known to be PPAD-complete, the complexity for two teams has remained open. Our main contribution is to prove that the two-team version remains hard, namely it is CLS-hard. Furthermore, we show that this lower bound is tight for the setting where one of the teams consists of multiple independent adversaries. On the way to obtaining our main result, we prove hardness of finding any stationary point in the simplest type of non-convex-concave min-max constrained optimization problem, namely for a class of bilinear polynomial objective functions.

Modeling the progression of neurodegenerative diseases such as Alzheimer’s disease (AD) is crucial for early detection and prevention given their irreversible nature. However, the scarcity of longitudinal data and complex disease dynamics make the analysis highly challenging. Moreover, longitudinal samples often contain irregular and large intervals between subject visits, which underscore the necessity for advanced data generation techniques that can accurately simulate disease progression over time. In this regime, we propose a novel conditional generative model for synthesizing longitudinal sequences and present its application to neurodegenerative disease data generation conditioned on multiple time-dependent ordinal factors, such as age and disease severity. Our method sequentially generates continuous data by bridging gaps between sparse data points with a diffusion model, ensuring a realistic representation of disease progression. The synthetic data are curated to integrate both cohort-level and individual-specific characteristics, where the cohort-level representations are modeled with an ordinal regression to capture longitudinally monotonic behavior. Extensive experiments on four AD biomarkers validate the superiority of our method over nine baseline approaches, highlighting its potential to be applied to a variety of longitudinal data generation.

Modelling the propagation of electromagnetic wireless signals is critical for designing modern communication systems. Wireless ray tracing simulators model signal propagation based on the 3D geometry and other scene parameters, but their accuracy is fundamentally limited by underlying modelling assumptions and correctness of parameters. In this work, we introduce Wi-GATr, a fully-learnable neural simulation surrogate designed to predict the channel observations based on scene primitives (e. g., surface mesh, antenna position and orientation). Recognizing the inherently geometric nature of these primitives, Wi-GATr leverages an equivariant Geometric Algebra Transformer that operates on a tokenizer specifically tailored for wireless simulation. We evaluate our approach on a range of tasks (i. e., signal strength and delay spread prediction, receiver localization, and geometry reconstruction) and find that Wi-GATr is accurate, fast, sample-efficient, and robust to symmetry-induced transformations. Remarkably, we find our results also translate well to the real world: Wi-GATr demonstrates more than 35% lower error than hybrid techniques, and 70% lower error than a calibrated wireless tracer.

Numerous biological and physical processes can be modeled as systems of interacting entities evolving continuously over time, e.g. the dynamics of communicating cells or physical particles. Learning the dynamics of such systems is essential for predicting the temporal evolution of populations across novel samples and unseen environments. Flow-based models allow for learning these dynamics at the population level - they model the evolution of the entire distribution of samples. However, current flow-based models are limited to a single initial population and a set of predefined conditions which describe different dynamics. We argue that multiple processes in natural sciences have to be represented as vector fields on the Wasserstein manifold of probability densities. That is, the change of the population at any moment in time depends on the population itself due to the interactions between samples. In particular, this is crucial for personalized medicine where the development of diseases and their respective treatment response depend on the microenvironment of cells specific to each patient. We propose *Meta Flow Matching* (MFM), a practical approach to integrate along these vector fields on the Wasserstein manifold by amortizing the flow model over the initial populations. Namely, we embed the population of samples using a Graph Neural Network (GNN) and use these embeddings to train a Flow Matching model. This gives MFM the ability to generalize over the initial distributions, unlike previously proposed methods. We demonstrate the ability of MFM to improve the prediction of individual treatment responses on a large-scale multi-patient single-cell drug screen dataset.

High-quality training triplets (instruction, original image, edited image) are essential for instruction-based image editing. Predominant training datasets (e.g., InsPix2Pix) are created using text-to-image generative models (e.g., Stable Diffusion, DALL-E) which are not trained for image editing. Accordingly, these datasets suffer from inaccurate instruction following, poor detail preserving, and generation artifacts. In this paper, we propose to address the training data quality issue with multi-perspective reward data instead of refining the ground-truth image quality. 1) we first design a quantitative metric system based on best-in-class LVLM (Large Vision Language Model), i.e., GPT-4o in our case, to evaluate the generation quality from 3 perspectives, namely, instruction following, detail preserving, and generation quality. For each perspective, we collected quantitative score in $0\sim 5$ and text descriptive feedback on the specific failure points in ground-truth edited images, resulting in a high-quality editing reward dataset, i.e., RewardEdit20K. 2) We further proposed a novel training framework to seamlessly integrate the metric output, regarded as multi-reward, into editing models to learn from the imperfect training triplets. During training, the reward scores and text descriptions are encoded as embeddings and fed into both the latent space and the U-Net of the editing models as auxiliary conditions. During inference, we set these additional conditions to the highest score with no text description for failure points, to aim at the best generation outcome. 3) We also build a challenging evaluation benchmark with real-world images/photos and diverse editing instructions, named as Real-Edit. Experiments indicate that our multi-reward conditioned model outperforms its no-reward counterpart on two popular editing pipelines, i.e., InsPix2Pix and SmartEdit. Code is released at https://github.com/bytedance/Multi-Reward-Editing.

Synthetic data has been widely used to train large language models, but their generative nature inevitably introduces noisy, non-informative, and misleading learning signals. In this paper, we propose Montessori-Instruct, a novel data synthesis framework that tailors the data synthesis ability of the teacher language model toward the student language model's learning process. Specifically, we utilize local data influence of synthetic training data points on students to characterize students' learning preferences. Then, we train the teacher model with Direct Preference Optimization (DPO) to generate synthetic data tailored toward student learning preferences. Experiments with Llama3-8B-Instruct (teacher) and Llama3-8B (student) on Alpaca Eval and MT-Bench demonstrate that Montessori-Instruct significantly outperforms standard synthesis methods by 18.35\% and 46.24\% relatively. Our method also beats data synthesized by a stronger teacher model, GPT-4o. Further analysis confirms the benefits of teacher's learning to generate more influential training data in the student's improved learning, the advantages of local data influence in accurately measuring student preferences, and the robustness of Montessori-Instruct across different student models. Our code and data are open-sourced at https://github.com/cxcscmu/Montessori-Instruct.

In pretraining data detection, the goal is to detect whether a given sentence is in the dataset used for training a Large Language Model LLM). Recent methods (such as Min-K % and Min-K%++) reveal that most training corpora are likely contaminated with both sensitive content and evaluation benchmarks, leading to inflated test set performance. These methods sometimes fail to detect samples from the pretraining data, primarily because they depend on statistics composed of causal token likelihoods. We introduce Infilling Score, a new test-statistic based on non-causal token likelihoods. Infilling Score can be computed for autoregressive models without re-training using Bayes rule. A naive application of Bayes rule scales linearly with the vocabulary size. However, we propose a ratio test-statistic whose computation is invariant to vocabulary size. Empirically, our method achieves a significant accuracy gain over state-of-the-art methods including Min-K%, and Min-K%++ on the WikiMIA benchmark across seven models with different parameter sizes. Further, we achieve higher AUC compared to reference-free methods on the challenging MIMIR benchmark. Finally, we create a benchmark dataset consisting of recent data sources published after the release of Llama-3; this benchmark provides a statistical baseline to indicate potential corpora used for Llama-3 training.

Recent advances in diffusion models have introduced a new era of text-guided image manipulation, enabling users to create realistic edited images with simple textual prompts. However, there is significant concern about the potential misuse of these methods, especially in creating misleading or harmful content. Although recent defense strategies, which introduce imperceptible adversarial noise to induce model failure, have shown promise, they remain ineffective against more sophisticated manipulations, such as editing with a mask. In this work, we propose DiffusionGuard, a robust and effective defense method against unauthorized edits by diffusion-based image editing models, even in challenging setups. Through a detailed analysis of these models, we introduce a novel objective that generates adversarial noise targeting the early stage of the diffusion process. This approach significantly improves the efficiency and effectiveness of adversarial noises. We also introduce a mask-augmentation technique to enhance robustness against various masks during test time. Finally, we introduce a comprehensive benchmark designed to evaluate the effectiveness and robustness of methods in protecting against privacy threats in realistic scenarios. Through extensive experiments, we show that our method achieves stronger protection and improved mask robustness with lower computational costs compared to the strongest baseline. Additionally, our method exhibits superior transferability and better resilience to noise removal techniques compared to all baseline methods. Our source code is publicly available at https://choi403.github.io/diffusionguard.

Optimization problems are prevalent across various scenarios. Formulating and then solving optimization problems described by natural language often requires highly specialized human expertise, which could block the widespread application of optimization-based decision making. To automate problem formulation and solving, leveraging large language models (LLMs) has emerged as a potential way. However, this kind of approach suffers from the issue of optimization generalization. Namely, the accuracy of most current LLM-based methods and the generality of optimization problem types that they can model are still limited. In this paper, we propose a unified learning-based framework called LLMOPT to boost optimization generalization. Starting from the natural language descriptions of optimization problems and a pre-trained LLM, LLMOPT constructs the introduced five-element formulation as a universal model for learning to define diverse optimization problem types. Then, LLMOPT employs the multi-instruction tuning to enhance both problem formalization and solver code generation accuracy and generality. After that, to prevent hallucinations in LLMs, such as sacrificing solving accuracy to avoid execution errors, the model alignment and self-correction mechanism are adopted in LLMOPT. We evaluate the optimization generalization ability of LLMOPT and compared methods across six real-world datasets covering roughly 20 fields such as health, environment, energy and manufacturing, etc. Extensive experiment results show that LLMOPT is able to model various optimization problem types such as linear/nonlinear programming, mixed integer programming, and combinatorial optimization, and achieves a notable 11.08% average solving accuracy improvement compared with the state-of-the-art methods. The code is available at https://github.com/caigaojiang/LLMOPT.

While generative models have made significant advancements in recent years, they also raise concerns such as privacy breaches and biases. Machine unlearning has emerged as a viable solution, aiming to remove specific training data, e.g., containing private information and bias, from models. In this paper, we study the machine unlearning problem in Image-to-Image (I2I) generative models. Previous studies mainly treat it as a single objective optimization problem, offering a solitary solution, thereby neglecting the varied user expectations towards the trade-off between complete unlearning and model utility. To address this issue, we propose a controllable unlearning framework that uses a control coefficient $\epsilon$ to control the trade-off. We reformulate the I2I generative model unlearning problem into a $\epsilon$-constrained optimization problem and solve it with a gradient-based method to find optimal solutions for unlearning boundaries. These boundaries define the valid range for the control coefficient. Within this range, every yielded solution is theoretically guaranteed with Pareto optimality. We also analyze the convergence rate of our framework under various control functions. Extensive experiments on two benchmark datasets across three mainstream I2I models demonstrate the effectiveness of our controllable unlearning framework.

3D Gaussian Splatting (3DGS) has recently transformed photorealistic reconstruction, achieving high visual fidelity and real-time performance. However, rendering quality significantly deteriorates when test views deviate from the camera angles used during training, posing a major challenge for applications in immersive free-viewpoint rendering and navigation. In this work, we conduct a comprehensive evaluation of 3DGS and related novel view synthesis methods under out-of-distribution (OOD) test camera scenarios. By creating diverse test cases with synthetic and real-world datasets, we demonstrate that most existing methods, including those incorporating various regularization techniques and data-driven priors, struggle to generalize effectively to OOD views. To address this limitation, we introduce SplatFormer, the first point transformer model specifically designed to operate on Gaussian splats. SplatFormer takes as input an initial 3DGS set optimized under limited training views and refines it in a single forward pass, effectively removing potential artifacts in OOD test views. To our knowledge, this is the first successful application of point transformers directly on 3DGS sets, surpassing the limitations of previous multi-scene training methods, which could handle only a restricted number of input views during inference. Our model significantly improves rendering quality under extreme novel views, achieving state-of-the-art performance in these challenging scenarios and outperforming various 3DGS regularization techniques, multi-scene models tailored for sparse view synthesis, and diffusion-based frameworks. The project url is https://sergeyprokudin.github.io/splatformer.

Software is prone to security vulnerabilities. Program analysis tools to detect them have limited effectiveness in practice due to their reliance on human labeled specifications. Large language models (or LLMs) have shown impressive code generation capabilities but they cannot do complex reasoning over code to detect such vulnerabilities especially since this task requires whole-repository analysis. We propose IRIS, a neuro-symbolic approach that systematically combines LLMs with static analysis to perform whole-repository reasoning for security vulnerability detection. Specifically, IRIS leverages LLMs to infer taint specifications and perform contextual analysis, alleviating needs for human specifications and inspection. For evaluation, we curate a new dataset, CWE-Bench-Java, comprising 120 manually validated security vulnerabilities in real-world Java projects. A state-of-the-art static analysis tool CodeQL detects only 27 of these vulnerabilities whereas IRIS with GPT-4 detects 55 (+28) and improves upon CodeQL's average false discovery rate by 5% points. Furthermore, IRIS identifies 4 previously unknown vulnerabilities which cannot be found by existing tools. IRIS is available publicly at https://github.com/iris-sast/iris.

Large Language Models (LLMs) have become an indispensable part of natural language processing tasks. However, autoregressive sampling has become an efficiency bottleneck. Multi-Draft Speculative Decoding (MDSD) is a recent approach where, when generating each token, a small draft model generates multiple drafts, and the target LLM verifies them in parallel, ensuring that the final output conforms to the target model distribution. The two main design choices in MDSD are the draft sampling method and the verification algorithm. For a fixed draft sampling method, the optimal acceptance rate is a solution to an optimal transport problem, but the complexity of this problem makes it difficult to solve for the optimal acceptance rate and measure the gap between existing verification algorithms and the theoretical upper bound. This paper discusses the dual of the optimal transport problem, providing a way to efficiently compute the optimal acceptance rate. For the first time, we measure the theoretical upper bound of MDSD efficiency for vocabulary sizes in the thousands and quantify the gap between existing verification algorithms and this bound. We also compare different draft sampling methods based on their optimal acceptance rates. Our results show that the draft sampling method strongly influences the optimal acceptance rate, with sampling without replacement outperforming sampling with replacement. Additionally, existing verification algorithms do not reach the theoretical upper bound for both without replacement and with replacement sampling. Our findings suggest that carefully designed draft sampling methods can potentially improve the optimal acceptance rate and enable the development of verification algorithms that closely match the theoretical upper bound.

Bias in machine learning models can lead to unfair decision making, and while it has been well-studied in the image and text domains, it remains underexplored in action recognition. Action recognition models often suffer from background bias (i.e., inferring actions based on background cues) and foreground bias (i.e., relying on subject appearance), which can be detrimental to real-life applications such as autonomous vehicles or assisted living monitoring. While prior approaches have mainly focused on mitigating background bias using specialized augmentations, we thoroughly study both foreground and background bias. We propose ALBAR, a novel adversarial training method that mitigates foreground and background biases without requiring specialized knowledge of the bias attributes. Our framework applies an adversarial cross-entropy loss to the sampled static clip (where all the frames are the same) and aims to make its class probabilities uniform using a proposed entropy maximization loss. Additionally, we introduce a gradient penalty loss for regularization against the debiasing process. We evaluate our method on established background and foreground bias protocols, setting a new state-of-the-art and strongly improving combined debiasing performance by over 12% absolute on HMDB51. Furthermore, we identify an issue of background leakage in the existing UCF101 protocol for bias evaluation which provides a shortcut to predict actions and does not provide an accurate measure of the debiasing capability of a model. We address this issue by proposing more fine-grained segmentation boundaries for the actor, where our method also outperforms existing approaches.