ICLR 2025 Papers

Identifying and localizing objects within images is a fundamental challenge, and numerous efforts have been made to enhance model accuracy by experimenting with diverse architectures and refining training strategies. Nevertheless, a prevalent limitation in existing models is overemphasizing the current input while ignoring the information from the entire dataset. We introduce an innovative $\textbf{R}etriever-\textbf{D}ictionary$ (RD) module to address this issue. This architecture enables YOLO-based models to efficiently retrieve features from a Dictionary that contains the insight of the dataset, which is built by the knowledge from Visual Models (VM), Large Language Models (LLM), or Visual Language Models (VLM). The flexible RD enables the model to incorporate such explicit knowledge that enhances the ability to benefit multiple tasks, specifically, segmentation, detection, and classification, from pixel to image level. The experiments show that using the RD significantly improves model performance, achieving more than a 3\% increase in mean Average Precision for object detection with less than a 1\% increase in model parameters. Beyond 1-stage object detection models, the RD module improves the effectiveness of 2-stage models and DETR-based architectures, such as Faster R-CNN and Deformable DETR. Code is released at https://github.com/henrytsui000/YOLO.

Optimizing computing circuits such as multipliers and adders is a fundamental challenge in modern integrated circuit design. Recent efforts propose formulating this optimization problem as a reinforcement learning (RL) proxy task, offering a promising approach to search high-speed and area-efficient circuit design solutions. However, we show that the RL-based formulation (proxy task) converges to a local optimal design solution (original task) due to the deceptive reward signals and incrementally localized actions in the RL-based formulation. To address this challenge, we propose a novel model-based circuit genetic evolution (MUTE) framework, which reformulates the problem as a genetic evolution process by proposing a grid-based genetic representation of design solutions. This novel formulation avoids misleading rewards by evaluating and improving generated solutions using the true objective value rather than proxy rewards. To promote globally diverse exploration, MUTE proposes a multi-granularity genetic crossover operator that recombines design substructures at varying column ranges between two grid-based genetic solutions. To the best of our knowledge, MUTE is the first to reformulate the problem as a circuit genetic evolution process, which enables effectively searching for global optimal design solutions. We evaluate MUTE on several fundamental computing circuits, including multipliers, adders, and multiply-accumulate circuits. Experiments on these circuits demonstrate that MUTE significantly Pareto-dominates state-of-the-art approaches in terms of both area and delay. Moreover, experiments demonstrate that circuits designed by MUTE well generalize to large-scale computation-intensive circuits as well.

Ensemble methods are commonly used for enhancing robustness in machine learning. However, due to the ''transferability'' of adversarial examples, the performance of an ensemble model can be seriously affected even it contains a set of independently trained sub-models. To address this issue, we propose an efficient data transformation method based on a cute ''weakness allocation'' strategy, to diversify non-robust features. Our approach relies on a fine-grained analysis on the relation between non-robust features and adversarial attack directions. Moreover, our approach enjoys several other advantages, e.g., it does not require any communication between sub-models and the construction complexity is also quite low. We conduct a set of experiments to evaluate the performance of our proposed method and compare it with several popular baselines. The results suggest that our approach can achieve significantly improved robust accuracy over most existing ensemble methods, and meanwhile preserve high clean accuracy.

Segmenting an object in a video presents significant challenges. Each pixel must be accurately labeled, and these labels must remain consistent across frames. The difficulty increases when the segmentation is with arbitrary granularity, meaning the number of segments can vary arbitrarily, and masks are defined based on only one or a few sample images. In this paper, we address this issue by employing a pre-trained text to image diffusion model supplemented with an additional tracking mechanism. We demonstrate that our approach can effectively manage various segmentation scenarios and outperforms state-of-the-art alternatives. The project page is available at https://segment-me-in-time.github.io/

Advanced sensors and IoT devices have improved the monitoring and control of complex industrial enterprises. They have also created an interdependent fabric of geographically distributed process operations (clients) across these enterprises. Granger causality is an effective approach to detect and quantify interdependencies by examining how the state of one client affects the states of others over time. Understanding these interdependencies helps capture how localized events, such as faults and disruptions, can propagate throughout the system, potentially leading to widespread operational impacts. However, the large volume and complexity of industrial data present significant challenges in effectively modeling these interdependencies. This paper develops a federated approach to learning Granger causality. We utilize a linear state space system framework that leverages low-dimensional state estimates to analyze interdependencies. This helps address bandwidth limitations and the computational burden commonly associated with centralized data processing. We propose augmenting the client models with the Granger causality information learned by the server through a Machine Learning (ML) function. We examine the co-dependence between the augmented client and server models and reformulate the framework as a standalone ML algorithm providing conditions for its sublinear and linear convergence rates. We also study the convergence of the framework to a centralized oracle model. Moreover, we include a differential privacy analysis to ensure data security while preserving causal insights. Using synthetic data, we conduct comprehensive experiments to demonstrate the robustness of our approach to perturbations in causality, the scalability to the size of communication, number of clients, and the dimensions of raw data. We also evaluate the performance on two real-world industrial control system datasets by reporting the volume of data saved by decentralization.

Engineering molecules to exhibit precise 3D intermolecular interactions with their environment forms the basis of chemical design. In ligand-based drug design, bioisosteric analogues of known bioactive hits are often identified by virtually screening chemical libraries with shape, electrostatic, and pharmacophore similarity scoring functions. We instead hypothesize that a generative model which learns the joint distribution over 3D molecular structures and their interaction profiles may facilitate 3D interaction-aware chemical design. We specifically design ShEPhERD, an SE(3)-equivariant diffusion model which jointly diffuses/denoises 3D molecular graphs and representations of their shapes, electrostatic potential surfaces, and (directional) pharmacophores to/from Gaussian noise. Inspired by traditional ligand discovery, we compose 3D similarity scoring functions to assess ShEPhERD’s ability to conditionally generate novel molecules with desired interaction profiles. We demonstrate ShEPhERD’s potential for impact via exemplary drug design tasks including natural product ligand hopping, protein-blind bioactive hit diversification, and bioisosteric fragment merging.

Frontier AI systems are making transformative impacts across society, but such benefits are not without costs: models trained on web-scale datasets containing personal and private data raise profound concerns about data privacy and security. Language models are trained on extensive corpora including potentially sensitive or proprietary information, and the risk of data leakage, where the model response reveals pieces of such information, remains inadequately understood. Prior work has investigated that sequence complexity and the number of repetitions are the primary drivers of memorization. In this work, we examine the most vulnerable class of data: highly complex sequences that are presented only once during training. These sequences often contain the most sensitive information and pose considerable risk if memorized. By analyzing the progression of memorization for these sequences throughout training, we uncover a striking observation: many memorized sequences persist in the model's memory, exhibiting resistance to catastrophic forgetting even after just one encounter. Surprisingly, these sequences may not appear memorized immediately after their first exposure but can later be “uncovered” during training, even in the absence of subsequent exposures - a phenomenon we call "latent memorization." Latent memorization presents a serious challenge for data privacy, as sequences that seem hidden at the final checkpoint of a model may still be easily recoverable. We demonstrate how these hidden sequences can be revealed through random weight perturbations, and we introduce a diagnostic test based on cross-entropy loss to accurately identify latent memorized sequences.

In this work, we address the cooperation problem among large language model (LLM) based embodied agents, where agents must cooperate to achieve a common goal. Previous methods often execute actions extemporaneously and incoherently, without long-term strategic and cooperative planning, leading to redundant steps, failures, and even serious repercussions in complex tasks like search-and-rescue missions where discussion and cooperative plan are crucial. To solve this issue, we propose Cooperative Plan Optimization (CaPo) to enhance the cooperation efficiency of LLM-based embodied agents. Inspired by human cooperation schemes, CaPo improves cooperation efficiency with two phases: 1) meta plan generation, and 2) progress-adaptive meta plan and execution. In the first phase, all agents analyze the task, discuss, and cooperatively create a meta-plan that decomposes the task into subtasks with detailed steps, ensuring a long-term strategic and coherent plan for efficient coordination. In the second phase, agents execute tasks according to the meta-plan and dynamically adjust it based on their latest progress (e.g., discovering a target object) through multi-turn discussions. This progress-based adaptation eliminates redundant actions, improving the overall cooperation efficiency of agents. Experimental results on the ThreeDworld Multi-Agent Transport and Communicative Watch-And-Help tasks demonstrate CaPo's much higher task completion rate and efficiency compared with state-of-the-arts. The code is released at https://github.com/jliu4ai/CaPo.

Large language models (LLMs) often produce errors, including factual inaccuracies, biases, and reasoning failures, collectively referred to as "hallucinations". Recent studies have demonstrated that LLMs' internal states encode information regarding the truthfulness of their outputs, and that this information can be utilized to detect errors. In this work, we show that the internal representations of LLMs encode much more information about truthfulness than previously recognized. We first discover that the truthfulness information is concentrated in specific tokens, and leveraging this property significantly enhances error detection performance. Yet, we show that such error detectors fail to generalize across datasets, implying that---contrary to prior claims---truthfulness encoding is not universal but rather multifaceted. Next, we show that internal representations can also be used for predicting the types of errors the model is likely to make, facilitating the development of tailored mitigation strategies. Lastly, we reveal a discrepancy between LLMs' internal encoding and external behavior: they may encode the correct answer, yet consistently generate an incorrect one. Taken together, these insights deepen our understanding of LLM errors from the model's internal perspective, which can guide future research on enhancing error analysis and mitigation.

The powerful capabilities of LLMs stem from their rich training data and high-quality labeled datasets, making the training of strong LLMs a resource-intensive process, which elevates the importance of IP protection for such LLMs. Compared to gathering high-quality labeled data, directly sampling outputs from these fully trained LLMs as training data presents a more cost-effective approach. This practice—where a suspect model is fine-tuned using high-quality data derived from these LLMs, thereby gaining capabilities similar to the target model—can be seen as a form of IP infringement against the original LLM. In recent years, LLM watermarks have been proposed and used to detect whether a text is AI-generated. Intuitively, if data sampled from a watermarked LLM is used for training, the resulting model would also be influenced by this watermark. This raises the question: can we directly use such watermarks to detect IP infringement of LLMs? In this paper, we explore the potential of LLM watermarks for detecting model infringement. We find that there are two issues with direct detection: (1) The queries used to sample output from the suspect LLM have a significant impact on detectability. (2) The watermark that is easily learned by LLMs exhibits instability regarding the watermark's hash key during detection. To address these issues, we propose LIDet, a detection method that leverages available anchor LLMs to select suitable queries for sampling from the suspect LLM. Additionally, it adapts the detection threshold to mitigate detection failures caused by different hash keys. To demonstrate the effectiveness of this approach, we construct a challenging model set containing multiple suspect LLMs on which direct detection methods struggle to yield effective results. Our method achieves over 90\% accuracy in distinguishing between infringing and clean models, demonstrating the feasibility of using LLM watermarks to detect LLM IP infringement.

We present Timer-XL, a causal Transformer for unified time series forecasting. To uniformly predict multidimensional time series, we generalize next token prediction, predominantly adopted for 1D token sequences, to multivariate next token prediction. The paradigm formulates various forecasting tasks as a long-context prediction problem. We opt for decoder-only Transformers that capture causal dependencies from varying-length contexts for unified forecasting, making predictions on non-stationary univariate time series, multivariate series with complicated dynamics and correlations, as well as covariate-informed contexts that include exogenous variables. Technically, we propose a universal TimeAttention to capture fine-grained intra- and inter-series dependencies of flattened time series tokens (patches), which is further enhanced by deft position embedding for temporal causality and variable equivalence. Timer-XL achieves state-of-the-art performance across task-specific forecasting benchmarks through a unified approach. Based on large-scale pre-training, Timer-XL achieves state-of-the-art zero-shot performance, making it a promising architecture for pre-trained time series models. Code is available at this repository: https://github.com/thuml/Timer-XL.

Speech language models align with human brain responses to natural language to an impressive degree. However, current models rely heavily on low-level speech features, indicating they lack brain-relevant semantics which limits their utility as model organisms of semantic processing in the brain. In this work, we address this limitation by inducing brain-relevant bias directly into the models via fine-tuning with fMRI recordings of people listening to natural stories--a process we name brain-tuning. After testing it on 3 different pretrained model families, we show that brain-tuning not only improves overall alignment with new brain recordings in semantic language regions, but also reduces the reliance on low-level speech features for this alignment. Excitingly, we further show that brain-tuning leads to 1) consistent improvements in performance on semantic downstream tasks and 2) a representational space with increased semantic preference. Our results provide converging evidence, for the first time, that incorporating brain signals into the training of language models improves the models’ semantic understanding. We make the code available at https://github.com/bridge-ai-neuro/brain-tuning.

Real-world formal theorem proving often depends on a wealth of context, including definitions, lemmas, comments, file structure, and other information. We introduce $\texttt{miniCTX}$, which tests a model's ability to prove formal mathematical theorems that depend on new context that is not seen during training. $\texttt{miniCTX}$ contains theorems sourced from real Lean projects and textbooks, each associated with a context that can span tens of thousands of tokens. Models are tasked with proving a theorem given access to code from the theorem's repository, which contains context that is needed for the proof. As a baseline for $\texttt{miniCTX}$, we tested fine-tuning and prompting methods that condition theorem proving on preceding context. Both approaches substantially outperform traditional methods that rely solely on state information. We found that this ability to use context is not captured by previous benchmarks such as $\texttt{miniF2F}$. Alongside $\texttt{miniCTX}$, we offer $\texttt{ntp-toolkit}$ for automatically extracting and annotating theorem proving data, making it easy to add new projects into $\texttt{miniCTX}$ to ensure that contexts are not seen during training. $\texttt{miniCTX}$ offers a challenging and realistic evaluation of neural theorem provers.

Mamba is an efficient sequence model that rivals Transformers and demonstrates significant potential as a foundational architecture for various tasks. Quantization is commonly used in neural networks to reduce model size and computational latency. However, applying quantization to Mamba remains underexplored, and existing quantization methods, which have been effective for CNN and Transformer models, appear inadequate for Mamba models (e.g., Quarot suffers a 21% accuracy drop on Vim-T$\dagger$ even under W8A8). We have pioneered the exploration of this issue and identified several key challenges. First, significant outliers arepresent in gate projections, output projections, and matrix multiplications. Second, Mamba’s unique parallel scan further amplifies these outliers, leading to uneven and heavy-tailed data distributions. Third, even with the application of the Hadamard transform, the variance across channels in weights and activations still remains inconsistent. To these ends, we propose MambaQuant, a post-training quantization (PTQ) framework consisting of: 1) Karhunen-Lo`eve Transformation (KLT) enhanced rotation, rendering the rotation matrix adaptable to diverse channel distributions. 2) Smooth-Fused rotation, which equalizes channel variances and can merge additional parameters into model weights. Experiments show that MambaQuant can quantize both weights and activations into 8-bit with less than 1% accuracy loss for Mamba-based vision and language tasks. To our knowledge, MambaQuant is the first comprehensive PTQ design for the Mamba family, paving the way for further advancements in its application.

We propose a training-free and robust solution to offer camera movement control for off-the-shelf video diffusion models. Unlike previous work, our method does not require any supervised finetuning on camera-annotated datasets or self-supervised training via data augmentation. Instead, it is plug-and-play with most pretrained video diffusion models and can generate camera-controllable videos with a single image or text prompt as input. The inspiration for our work comes from the layout prior that intermediate latents encode for the generated results, thus rearranging noisy pixels in them will cause the output content to relocate as well. As camera moving could also be seen as a type of pixel rearrangement caused by perspective change, videos can be reorganized following specific camera motion if their noisy latents change accordingly. Building on this, we propose **CamTrol**, which enables robust camera control for video diffusion models. It is achieved by a two-stage process. First, we model image layout rearrangement through explicit camera movement in 3D point cloud space. Second, we generate videos with camera motion by leveraging the layout prior of noisy latents formed by a series of rearranged images. Extensive experiments have demonstrated its superior performance in both video generation and camera motion alignment compared with other finetuned methods. Furthermore, we show the capability of CamTrol to generalize to various base models, as well as its impressive applications in scalable motion control, dealing with complicated trajectories and unsupervised 3D video generation. Videos available at https://lifedecoder.github.io/CamTrol/.

Motif-scaffolding is a fundamental component of protein design, which aims to construct the scaffold structure that stabilizes motifs conferring desired functions. Recent advances in generative models are promising for designing scaffolds, with two main approaches: training-based and sampling-based methods. Training-based methods are resource-heavy and slow, while training-free sampling-based methods are flexible but require numerous sampling steps and costly, unstable guidance. To speed up and improve sampling-based methods, we analyzed failure cases and found that errors stem from the trade-off between generation and guidance. Thus we proposed to exploit the spatial context and adjust the generative direction to be consistent with guidance to overcome this trade-off. Motivated by this, we formulate motif-scaffolding as a Geometric Inverse Design task inspired by the image inverse problem, and present Evolution-ViA-reconstruction (EVA), a novel sampling-based coupled flow framework on geometric manifolds, which starts with a pretrained flow-based generative model. EVA uses motif-coupled priors to leverage spatial contexts, guiding the generative process along a straighter probability path, with generative directions aligned with guidance in the early sampling steps. EVA is 70× faster than SOTA model RFDiffusion with competitive and even better performance on benchmark tests. Further experiments on real-world cases including vaccine design, multi-motif scaffolding and motif optimal placement searching demonstrate EVA's superior efficiency and effectiveness.

Recently, 3D assets created via reconstruction and generation have matched the quality of manually crafted assets, highlighting their potential for replacement. However, this potential is largely unrealized because these assets always need to be converted to meshes for 3D industry applications, and the meshes produced by current mesh extraction methods are significantly inferior to Artist-Created Meshes (AMs), i.e., meshes created by human artists. Specifically, current mesh extraction methods rely on dense faces and ignore geometric features, leading to inefficiencies, complicated post-processing, and lower representation quality. To address these issues, we introduce MeshAnything, a model that treats mesh extraction as a generation problem, producing AMs aligned with specified shapes. By converting 3D assets in any 3D representation into AMs, MeshAnything can be integrated with various 3D asset production methods, thereby enhancing their application across the 3D industry. The architecture of MeshAnything comprises a VQ-VAE and a shape-conditioned decoder-only transformer. We first learn a mesh vocabulary using the VQ-VAE, then train the shape-conditioned decoder-only transformer on this vocabulary for shape-conditioned autoregressive mesh generation. Our extensive experiments show that our method generates AMs with hundreds of times fewer faces, significantly improving storage, rendering, and simulation efficiencies, while achieving precision comparable to previous methods.

We introduce MIRReS, a novel two-stage inverse rendering framework that jointly reconstructs and optimizes explicit geometry, materials, and lighting from multi-view images. Unlike previous methods that rely on implicit irradiance fields or oversimplified ray tracing, our method begins with an initial stage that extracts an explicit triangular mesh. In the second stage, we refine this representation using a physically-based inverse rendering model with multi-bounce path tracing and Monte Carlo integration. This enables our method to accurately estimate indirect illumination effects, including self-shadowing and internal reflections, leading to a more precise intrinsic decomposition of shape, material, and lighting. To address the noise issue in Monte Carlo integration, we incorporate reservoir sampling, improving convergence and enabling efficient gradient-based optimization with low sample counts. Through both qualitative and quantitative assessments across various scenarios, especially those with complex shadows, we demonstrate that our method achieves state-of-the-art decomposition performance. Furthermore, our optimized explicit geometry seamlessly integrates with modern graphics engines supporting downstream applications such as scene editing, relighting, and material editing.

Interpretable Graph Neural Networks (GNNs) aim to reveal the underlying reasoning behind model predictions, attributing their decisions to specific subgraphs that are informative. However, existing subgraph-based interpretable methods suffer from an overemphasis on local structure, potentially overlooking long-range dependencies within the entire graphs. Although recent efforts that rely on graph coarsening have proven beneficial for global interpretability, they inevitably reduce the graphs to a fixed granularity. Such an inflexible way can only capture graph connectivity at a specific level, whereas real-world graph tasks often exhibit relationships at varying granularities (e.g., relevant interactions in proteins span from functional groups, to amino acids, and up to protein domains). In this paper, we introduce a novel Tree-like Interpretable Framework (TIF) for graph classification, where plain GNNs are transformed into hierarchical trees, with each level featuring coarsened graphs of different granularity as tree nodes. Specifically, TIF iteratively adopts a graph coarsening module to compress original graphs (i.e., root nodes of trees) into increasingly coarser ones (i.e., child nodes of trees), while preserving diversity among tree nodes within different branches through a dedicated graph perturbation module. Finally, we propose an adaptive routing module to identify the most informative root-to-leaf paths, providing not only the final prediction but also the multi-granular interpretability for the decision-making process. Extensive experiments on the graph classification benchmarks with both synthetic and real-world datasets demonstrate the superiority of TIF in interpretability, while also delivering a competitive prediction performance akin to the state-of-the-art counterparts.