ICLR 2025 论文列表

We study the hard problem of 3D object segmentation in complex point clouds without requiring human labels of 3D scenes for supervision. By relying on the similarity of pretrained 2D features or external signals such as motion to group 3D points as objects, existing unsupervised methods are usually limited to identifying simple objects like cars or their segmented objects are often inferior due to the lack of objectness in pretrained features. In this paper, we propose a new two- stage pipeline called GrabS. The core concept of our method is to learn generative and discriminative object-centric priors as a foundation from object datasets in the first stage, and then design an embodied agent to learn to discover multiple ob- jects by querying against the pretrained generative priors in the second stage. We extensively evaluate our method on two real-world datasets and a newly created synthetic dataset, demonstrating remarkable segmentation performance, clearly surpassing all existing unsupervised methods.

It has been reported that LLMs can recognize their own writing. As this has potential implications for AI safety, yet is relatively understudied, we investigate the phenomenon, seeking to establish: whether it robustly occurs at the behavioral level, how the observed behavior is achieved, and whether it can be controlled. First, we find that the Llama3-8b–Instruct chat model - but not the base Llama3-8b model - can reliably distinguish its own outputs from those of humans, and present evidence that the chat model is likely using its experience with its own outputs, acquired during post-training, to succeed at the writing recognition task. Second, we identify a vector in the residual stream of the model that is differentially activated when the model makes a correct self-written-text recognition judgment, show that the vector activates in response to information relevant to self-authorship, present evidence that the vector is related to the concept of ``self'' in the model, and demonstrate that the vector is causally related to the model’s ability to perceive and assert self-authorship. Finally, we show that the vector can be used to control both the model’s behavior and its perception, steering the model to claim or disclaim authorship by applying the vector to the model’s output as it generates it, and steering the model to believe or disbelieve it wrote arbitrary texts by applying the vector to them as the model reads them.

A common characteristic in integer linear programs (ILPs) is symmetry, allowing variables to be permuted without altering the underlying problem structure. Recently, GNNs have emerged as a promising approach for solving ILPs. However, a significant challenge arises when applying GNNs to ILPs with symmetry: classic GNN architectures struggle to differentiate between symmetric variables, which limits their predictive accuracy. In this work, we investigate the properties of permutation equivalence and invariance in GNNs, particularly in relation to the inherent symmetry of ILP formulations. We reveal that the interaction between these two factors contributes to the difficulty of distinguishing between symmetric variables. To address this challenge, we explore the potential of feature augmentation and propose several guiding principles for constructing augmented features. Building on these principles, we develop an orbit-based augmentation scheme that first groups symmetric variables and then samples augmented features for each group from a discrete uniform distribution. Empirical results demonstrate that our proposed approach significantly enhances both training efficiency and predictive performance.

We present a novel framework, StochastIc Network Graph Evolving operatoR (SINGER), for learning the evolution operator of high-dimensional partial differential equations (PDEs). The framework uses a sub-network to approximate the solution at the initial time step and stochastically evolves the sub-network parameters over time by a graph neural network to approximate the solution at later time steps. The framework is designed to inherit the desirable properties of the parametric solution operator, including graph topology, semigroup, and stability, with a theoretical guarantee. Numerical experiments on 8 evolution PDEs of 5,10,15,20-dimensions show that our method outperforms existing baselines in almost all cases (31 out of 32), and that our method generalizes well to unseen initial conditions, equation dimensions, sub-network width, and time steps.

The computational and memory demands of vanilla attention scale quadratically with the sequence length $N$, posing significant challenges for processing long sequences in Transformer models. FlashAttention alleviates these challenges by eliminating the $\mathcal{O}(N^2)$ memory dependency and reducing attention latency through IO-aware memory optimizations. However, its native support for certain attention mask types is limited, and it does not inherently accommodate more complex masking requirements. Previous approaches resort to using dense masks with $\mathcal{O}(N^2)$ memory complexity, leading to inefficiencies. In this paper, we propose \ours{}, an extension of FlashAttention that introduces a column-wise sparse representation of attention masks. This approach efficiently represents a wide range of mask types and facilitates the development of optimized kernel implementations. By adopting this novel representation, \ours{} achieves linear memory complexity $\mathcal{O}(N)$, making it suitable for modeling long-context sequences. Moreover, this representation enables kernel optimizations that eliminate unnecessary computations by leveraging sparsity in the attention mask, without sacrificing computational accuracy, resulting in higher computational efficiency. We evaluate \ours{}'s performance in fine-tuning and alignment training of LLMs such as SFT, LoRA, DPO, and RM. \ours{} achieves significant throughput improvements, with end-to-end speedups ranging from 1.65x to 3.22x compared to existing FlashAttention dense method. Additionally, our kernel-level comparisons demonstrate that \ours{} surpasses the latest counterpart, FlexAttention, by 12.1\% to 60.7\% in terms of kernel TFLOPs/s, achieving 37.8\% to 62.3\% of the theoretical maximum FLOPs/s on the A100 GPU. The code is open-sourced on PaddlePaddle\footnote{\url{https://github.com/PaddlePaddle/Paddle}} and integrated into PaddleNLP\footnote{\url{https://github.com/PaddlePaddle/PaddleNLP}}, supporting models with over 100 billion parameters for contexts extending up to 128K tokens.

The imperative to eliminate undesirable data memorization underscores the significance of machine unlearning for large language models (LLMs). Recent research has introduced a series of promising unlearning methods, notably boosting the practical significance of the field. Nevertheless, adopting a proper evaluation framework to reflect the true unlearning efficacy is also essential yet has not received adequate attention. This paper seeks to improve the evaluation of LLM unlearning by addressing two key challenges---a) the robustness of evaluation metrics and b) the trade-offs between competing goals. The first challenge stems from findings that current metrics are susceptible to various red teaming scenarios. It indicates that they may not reflect the true extent of knowledge retained by LLMs but rather tend to mirror superficial model behaviors, thus prone to attacks. We address this issue by devising and assessing a series of candidate metrics, selecting the most robust ones under various types of attacks. The second challenge arises from the conflicting goals of eliminating unwanted knowledge while retaining those of others. This trade-off between unlearning and retention often fails to conform the Pareto frontier, rendering it subtle to compare the efficacy between methods that excel only in either unlearning or retention. We handle this issue by proposing a calibration method that can restore the original performance on non-targeted data after unlearning, thereby allowing us to focus exclusively on assessing the strength of unlearning. Our evaluation framework notably enhances the effectiveness when assessing and comparing various LLM unlearning methods, further allowing us to benchmark existing works, identify their proper hyper-parameters, and explore new tricks to enhance their practical efficacy.

Large language models (LLMs) pose significant risks due to the potential for generating harmful content or users attempting to evade guardrails. Existing studies have developed LLM-based guard models designed to moderate the input and output of threat LLMs, ensuring adherence to safety policies by blocking content that violates these protocols upon deployment. However, limited attention has been given to the reliability and calibration of such guard models. In this work, we empirically conduct comprehensive investigations of confidence calibration for 9 existing LLM-based guard models on 12 benchmarks in both user input and model output classification. Our findings reveal that current LLM-based guard models tend to 1) produce overconfident predictions, 2) exhibit significant miscalibration when subjected to jailbreak attacks, and 3) demonstrate limited robustness to the outputs generated by different types of response models. Additionally, we assess the effectiveness of post-hoc calibration methods to mitigate miscalibration. We demonstrate the efficacy of temperature scaling and, for the first time, highlight the benefits of contextual calibration for confidence calibration of guard models, particularly in the absence of validation sets. Our analysis and experiments underscore the limitations of current LLM-based guard models and provide valuable insights for the future development of well-calibrated guard models toward more reliable content moderation. We also advocate for incorporating reliability evaluation of confidence calibration when releasing future LLM-based guard models.

Real-world time series often have multiple frequency components that are intertwined with each other, making accurate time series forecasting challenging. Decomposing the mixed frequency components into multiple single frequency components is a natural choice. However, the information density of patterns varies across different frequencies, and employing a uniform modeling approach for different frequency components can lead to inaccurate characterization. To address this challenges, inspired by the flexibility of the recent Kolmogorov-Arnold Network (KAN), we propose a KAN-based Frequency Decomposition Learning architecture (TimeKAN) to address the complex forecasting challenges caused by multiple frequency mixtures. Specifically, TimeKAN mainly consists of three components: Cascaded Frequency Decomposition (CFD) blocks, Multi-order KAN Representation Learning (M-KAN) blocks and Frequency Mixing blocks. CFD blocks adopt a bottom-up cascading approach to obtain series representations for each frequency band. Benefiting from the high flexibility of KAN, we design a novel M-KAN block to learn and represent specific temporal patterns within each frequency band. Finally, Frequency Mixing blocks is used to recombine the frequency bands into the original format. Extensive experimental results across multiple real-world time series datasets demonstrate that TimeKAN achieves state-of-the-art performance as an extremely lightweight architecture. Code is available at https://github.com/huangst21/TimeKAN.

We propose Step-by-Step Coding (SBSC): a multi-turn math reasoning framework that enables Large Language Models (LLMs) to generate sequence of programs for solving Olympiad level math problems. After each turn/step, by leveraging the code execution outputs and programs of previous steps, the model generates the next sub-task and the corresponding program to complete it. This way, SBSC, sequentially navigates to reach the final answer. SBSC allows more granular, flexible and precise approach to problem-solving compared to existing methods. Extensive experiments highlight the effectiveness of SBSC in tackling competition and Olympiad-level math problems. For Claude-3.5-Sonnet, we observe SBSC (greedy decoding) surpasses existing state-of-the-art (SOTA) program generation based reasoning strategies by absolute 10.7% on AMC12, 8% on AIME and 12.6% on MathOdyssey. Given SBSC is multi-turn in nature, we also benchmark SBSC’s greedy decoding against self- consistency decoding results of existing SOTA math reasoning strategies and observe performance gain by absolute 6.2% on AMC, 6.7% on AIME and 7.4% on MathOdyssey.

Despite the rise to dominance of deep learning in unstructured data domains, tree-based methods such as Random Forests (RF) and Gradient Boosted Decision Trees (GBDT) are still the workhorses for handling discriminative tasks on tabular data. We explore generative extensions of these popular algorithms with a focus on explicitly modeling the data density (up to a normalization constant), thus enabling other applications besides sampling. As our main contribution we propose an energy-based generative boosting algorithm that is analogous to the second-order boosting implemented in popular libraries like XGBoost. We show that, despite producing a generative model capable of handling inference tasks over any input variable, our proposed algorithm can achieve similar discriminative performance to GBDT on a number of real world tabular datasets, outperforming alternative generative approaches. At the same time, we show that it is also competitive with neural-network-based models for sampling. Code is available at https://github.com/ajoo/nrgboost.

Process Reward Modeling (PRM) is critical for complex reasoning and decision-making tasks where the accuracy of intermediate steps significantly influences the overall outcome. Existing PRM approaches, primarily framed as classification problems, employ cross-entropy loss to independently evaluate each step's correctness. This method can lead to suboptimal reward distribution and does not adequately address the interdependencies among steps. To address these limitations, we introduce the Process Q-value Model (PQM), a novel framework that redefines PRM in the context of a Markov Decision Process. PQM optimizes Q-value rankings based on a novel comparative loss function, enhancing the model's ability to capture the intricate dynamics among sequential decisions. This approach provides a more granular and theoretically grounded methodology for process rewards. Our extensive empirical evaluations across various sampling policies, language model backbones, and multi-step reasoning benchmarks show that PQM outperforms classification-based PRMs. The effectiveness of the comparative loss function is highlighted in our comprehensive ablation studies, confirming PQM’s practical efficacy and theoretical advantage.

Knowledge distillation leverages a teacher model to improve the training of a student model. A persistent challenge is that a better teacher does not always yield a better student, to which a common mitigation is to use additional supervision from several “intermediate” teachers. One empirically validated variant of this principle is progressive distillation, where the student learns from successive intermediate checkpoints of the teacher. Using sparse parity as a sandbox, we identify an implicit curriculum as one mechanism through which progressive distillation accelerates the student’s learning. This curriculum is available only through the intermediate checkpoints but not the final converged one, and imparts both empirical acceleration and a provable sample complexity benefit to the student. We then extend our investigation to Transformers trained on probabilistic context-free grammars (PCFGs) and real-world pre-training datasets (Wikipedia and Books). Through probing the teacher model, we identify an analogous implicit curriculum where the model progressively learns features that capture longer context. Our theoretical and empirical findings on sparse parity, complemented by empirical observations on more complex tasks, highlight the benefit of progressive distillation via implicit curriculum across setups.

Large language models (LLM) are being increasingly applied to tasks requiring commonsense reasoning. Despite their outstanding potential, the reasoning process of LLMs is prone to errors and hallucinations that hinder their applicability, especially in high-stakes scenarios. Several works have attempted to enhance commonsense reasoning performance of LLMs by (i) using prompting styles that elicit more accurate reasoning, (ii) utilizing the LLM as a semantic parser for a symbolic reasoner, or (iii) enforcing the LLM to simulate a logical inference rule. However, all these solutions have critical limitations: they are unable to leverage the internal commonsense knowledge of the LLM in tandem with an axiomatic knowledge base, they lack a mechanism to reliably repair erroneous inference steps, and their application is restricted to small knowledge bases that fit the context limit of the LLM. In this work, we present LLM-based Typed Hyperresolution (LLM-TH), a logical commonsense reasoning framework that leverages "theory resolution", a concept from classical logical inference which enables integrating LLMs into the "resolution" inference rule, thus mitigating reasoning errors and hallucinations and enabling verification of the reasoning procedure. LLM-TH is also equipped with a mechanism for repairing erroneous inference steps supported by theoretical guarantees. Using "Hyperresolution" and "Typed inference" schemes, we show that LLM-TH can efficiently reason over large knowledge bases consisting of tens of thousands of rules with arbitrary predicate arities. Our experiments on three diverse language-based reasoning tasks—preference reasoning, multi-domain deductive reasoning, and geographical question answering—showcase that LLM-TH, using merely a BART 406M parameter NLI entailment model, significantly reduces reasoning errors compared to baselines using Llama3-70B, Gemini1.5-Flash, GPT-3.5-Turbo, and Mixtral-46.7B.

Large language models generate code one token at a time. Their autoregressive generation process lacks the feedback of observing the program's output. Training LLMs to suggest edits directly can be challenging due to the scarcity of rich edit data. To address these problems, we propose neural diffusion models that operate on syntax trees of any context-free grammar. Similar to image diffusion models, our method also inverts "noise" applied to syntax trees. Rather than generating code sequentially, we iteratively edit it while preserving syntactic validity, which makes it easy to combine this neural model with search. We apply our approach to inverse graphics tasks, where our model learns to convert images into programs that produce those images. Combined with search, our model is able to write graphics programs, see the execution result, and debug them to meet the required specifications. We additionally show how our system can write graphics programs for hand-drawn sketches. Video results can be found at https://tree-diffusion.github.io.

In the primate neocortex, neurons with similar function are often found to be spatially close. Kohonen's self-organizing map (SOM) has been one of the most influential approaches for simulating brain-like topographical organization in artificial neural network models. However, integrating these maps into deep neural networks with multitude of layers has been challenging, with self-organized deep neural networks suffering from substantially diminished capacity to perform visual recognition. We identified a key factor leading to the performance degradation in self-organized topographical neural network models: the discord between predominantly bottom-up learning updates in the self-organizing maps, and those derived from top-down, credit-based learning approaches. To address this, we propose an alternative self organization algorithm, tailored to align with the top-down learning processes in deep neural networks. This model not only emulates critical aspects of cortical topography but also significantly narrows the performance gap between non-topographical and topographical models. This advancement underscores the substantial importance of top-down assigned credits in shaping topographical organization. Our findings are a step in reconciling topographical modeling with the functional efficacy of neural network models, paving the way for more brain-like neural architectures.

Achieving human-like driving behaviors in complex open-world environments is a critical challenge in autonomous driving. Contemporary learning-based planning approaches such as imitation learning methods often struggle to balance competing objectives and lack of safety assurance,due to limited adaptability and inadequacy in learning complex multi-modal behaviors commonly exhibited in human planning, not to mention their strong reliance on the fallback strategy with predefined rules. We propose a novel transformer-based Diffusion Planner for closed-loop planning, which can effectively model multi-modal driving behavior and ensure trajectory quality without any rule-based refinement. Our model supports joint modeling of both prediction and planning tasks under the same architecture, enabling cooperative behaviors between vehicles. Moreover, by learning the gradient of the trajectory score function and employing a flexible classifier guidance mechanism, Diffusion Planner effectively achieves safe and adaptable planning behaviors. Evaluations on the large-scale real-world autonomous planning benchmark nuPlan and our newly collected 200-hour delivery-vehicle driving dataset demonstrate that Diffusion Planner achieves state-of-the-art closed-loop performance with robust transferability in diverse driving styles.

Motivated by the problem of fast processing of attention matrices, we study fast algorithms for computing matrix-vector products for asymmetric Gaussian Kernel matrices $K\in \mathbb{R}^{n\times n}$. $K$'s columns are indexed by a set of $n$ keys $k_1,k_2\ldots, k_n\in \mathbb{R}^d$, rows by a set of $n$ queries $q_1,q_2,\ldots,q_n\in \mathbb{R}^d $, and its $i,j$ entry is $K_{ij} = e^{-\|q_i-k_j\|_2^2/2\sigma^2}$ for some bandwidth parameter $\sigma>0$. Given a vector $x\in \mathbb{R}^n$ and error parameter $\epsilon>0$, our task is to output a $y\in \mathbb{R}^n$ such that $\|Kx-y\|_2\leq \epsilon \|x\|_2$ in time subquadratic in $n$ and linear in $d$. Our algorithms rely on the following modelling assumption about the matrices $K$: the sum of the entries of $K$ scales linearly in $n$, as opposed to worst case quadratic growth. We validate this assumption experimentally, for Gaussian kernel matrices encountered in various settings such as fast attention computation in LLMs. Under this assumption, we obtain the first subquadratic time algorithm for kernel matrix-vector multiplication for unrestricted vectors.

Bilevel optimization, with broad applications in machine learning, has an intricate hierarchical structure. Gradient-based methods have emerged as a common approach to large-scale bilevel problems. However, the computation of the hyper-gradient, which involves a Hessian inverse vector product, confines the efficiency and is regarded as a bottleneck. To circumvent the inverse, we construct a sequence of low-dimensional approximate Krylov subspaces with the aid of the Lanczos process. As a result, the constructed subspace is able to dynamically and incrementally approximate the Hessian inverse vector product with less effort and thus leads to a favorable estimate of the hyper-gradient. Moreover, we propose a provable subspace-based framework for bilevel problems where one central step is to solve a small-size tridiagonal linear system. To the best of our knowledge, this is the first time that subspace techniques are incorporated into bilevel optimization. This successful trial not only enjoys $\mathcal{O}(\epsilon^{-1})$ convergence rate but also demonstrates efficiency in a synthetic problem and two deep learning tasks.

The increasing size of deep neural networks (DNNs) necessitates effective model compression to reduce their computational and memory footprints. Sparsity and quantization are two prominent compression methods that have been shown to reduce DNNs' computational and memory footprints significantly while preserving model accuracy. However, how these two methods interact when combined together remains a key question for developers, as many tacitly assume that they are orthogonal, meaning that their combined use does not introduce additional errors beyond those introduced by each method independently. In this paper, we provide the first mathematical proof that sparsity and quantization are non-orthogonal. We corroborate these results with experiments spanning a range of large language models, including the OPT and LLaMA model families (with 125M to 8B parameters), and vision models like ViT and ResNet. We show that the order in which we apply these methods matters because applying quantization before sparsity may disrupt the relative importance of tensor elements, which may inadvertently remove significant elements from a tensor. More importantly, we show that even if applied in the correct order, the compounded errors from sparsity and quantization can significantly harm accuracy. Our findings extend to the efficient deployment of large models in resource-constrained compute platforms to reduce serving cost, offering insights into best practices for applying these compression methods to maximize hardware resource efficiency without compromising accuracy.