ICLR 2025 论文列表

State Space Models (SSMs) have emerged as an appealing alternative to Transformers for large language models, achieving state-of-the-art accuracy with constant memory complexity which allows for holding longer context lengths than attention-based networks. The superior computational efficiency of SSMs in long sequence modeling positions them favorably over Transformers in many scenarios. However, improving the efficiency of SSMs on request-intensive cloud-serving and resource-limited edge applications is still a formidable task. SSM quantization is a possible solution to this problem, making SSMs more suitable for wide deployment, while still maintaining their accuracy. Quantization is a common technique to reduce the model size and to utilize the low bit-width acceleration features on modern computing units, yet existing quantization techniques are poorly suited for SSMs. Most notably, SSMs have highly sensitive feature maps within the selective scan mechanism (i.e., linear recurrence) and massive outliers in the output activations which are not present in the output of token-mixing in the self-attention modules. To address this issue, we propose a static 8-bit per-tensor SSM quantization method which suppresses the maximum values of the input activations to the selective SSM for finer quantization precision and quantizes the output activations in an outlier-free space with Hadamard transform. Our 8-bit weight-activation quantized Mamba 2.8B SSM benefits from hardware acceleration and achieves a 1.72 $\times$ lower generation latency on an Nvidia Orin Nano 8G, with only a 0.9\% drop in average accuracy on zero-shot tasks. When quantizing Jamba, a 52B parameter SSM-style language model, we observe only a $1\%$ drop in accuracy, demonstrating that our SSM quantization method is both effective and scalable for large language models, which require appropriate compression techniques for deployment. The experiments demonstrate the effectiveness and practical applicability of our approach for deploying SSM-based models of all sizes on both cloud and edge platforms.

*Continual learning (CL)* enables deep neural networks to adapt to ever-changing data distributions. In practice, there may be scenarios where annotation is costly, leading to *active continual learning (ACL)*, which performs *active learning (AL)* for the CL scenarios when reducing the labeling cost by selecting the most informative subset is preferable. However, conventional AL strategies are not suitable for ACL, as they focus solely on learning the new knowledge, leading to *catastrophic forgetting* of previously learned tasks. Therefore, ACL requires a new AL strategy that can balance the prevention of catastrophic forgetting and the ability to quickly learn new tasks. In this paper, we propose **AccuACL**, **Accu**mulated informativeness-based **A**ctive **C**ontinual **L**earning, by the novel use of the Fisher information matrix as a criterion for sample selection, derived from a theoretical analysis of the Fisher-optimality preservation properties within the framework of ACL, while also addressing the scalability issue of Fisher information-based AL. Extensive experiments demonstrate that AccuACL significantly outperforms AL baselines across various CL algorithms, increasing the average accuracy and forgetting by 23.8% and 17.0%, respectively, on average.

This paper addresses the task of generating two-character online interactions. Previously, two main settings existed for two-character interaction generation: (1) generating one's motions based on the counterpart's complete motion sequence, and (2) jointly generating two-character motions based on specific conditions. We argue that these settings fail to model the process of real-life two-character interactions, where humans will react to their counterparts in real time and act as independent individuals. In contrast, we propose an online reaction policy, called Ready-to-React, to generate the next character pose based on past observed motions. Each character has its own reaction policy as its ``brain'', enabling them to interact like real humans in a streaming manner. Our policy is implemented by incorporating a diffusion head into an auto-regressive model, which can dynamically respond to the counterpart's motions while effectively mitigating the error accumulation throughout the generation process. We conduct comprehensive experiments using the challenging boxing task. Experimental results demonstrate that our method outperforms existing baselines and can generate extended motion sequences. Additionally, we show that our approach can be controlled by sparse signals, making it well-suited for VR and other online interactive environments. Code and data will be made publicly available.

Powder X-ray diffraction (XRD) patterns are highly effective for crystal identification and play a pivotal role in materials discovery. While machine learning (ML) has advanced the analysis of powder XRD patterns, progress has been constrained by the limited availability of training data and established benchmarks. To address this, we introduce SimXRD, the largest open-source simulated XRD pattern dataset to date, aimed at accelerating the development of crystallographic informatics. We developed a novel XRD simulation method that incorporates comprehensive physical interactions, resulting in a high-fidelity database. SimXRD comprises 4,065,346 simulated powder XRD patterns, representing 119,569 unique crystal structures under 33 simulated conditions that reflect real-world variations. We benchmark 21 sequence models in both in-library and out-of-library scenarios and analyze the impact of class imbalance in long-tailed crystal label distributions. Remarkably, we find that: (1) current neural networks struggle with classifying low-frequency crystals, particularly in out-of-library situations; (2) models trained on SimXRD can generalize to real experimental data.

In ``Large Associative Memory Problem in Neurobiology and Machine Learning,'' Dmitry Krotov and John Hopfield introduced a general technique for the systematic construction of neural ordinary differential equations with non-increasing energy or Lyapunov function. We study this energy function and identify that it is vulnerable to the problem of dead neurons. Each point in the state space where the neuron dies is contained in a non-compact region with constant energy. In these flat regions, energy function alone does not completely determine all degrees of freedom and, as a consequence, can not be used to analyze stability or find steady states or basins of attraction. We perform a direct analysis of the dynamical system and show how to resolve problems caused by flat directions corresponding to dead neurons: (i) all information about the state vector at a fixed point can be extracted from the energy and Hessian matrix (of Lagrange function), (ii) it is enough to analyze stability in the range of Hessian matrix, (iii) if steady state touching flat region is stable the whole flat region is the basin of attraction. The analysis of the Hessian matrix can be complicated for realistic architectures, so we show that for a slightly altered dynamical system (with the same structure of steady states), one can derive a diverse family of Lyapunov functions that do not have flat regions corresponding to dead neurons. In addition, these energy functions allow one to use Lagrange functions with Hessian matrices that are not necessarily positive definite and even consider architectures with non-symmetric feedforward and feedback connections.

Dimensionality reduction is critical across various domains of science including neuroscience. Probabilistic Principal Component Analysis (PPCA) is a prominent dimensionality reduction method that provides a probabilistic approach unlike the deterministic approach of PCA and serves as a connection between PCA and Factor Analysis (FA). Despite their power, PPCA and its extensions are mainly based on linear models and can only describe the data in a Euclidean coordinate system around the mean of data. However, in many neuroscience applications, data may be distributed around a nonlinear geometry (i.e., manifold) rather than lying in the Euclidean space around the mean. We develop Probabilistic Geometric Principal Component Analysis (PGPCA) for such datasets as a new dimensionality reduction algorithm that can explicitly incorporate knowledge about a given nonlinear manifold that is first fitted from these data. Further, we show how in addition to the Euclidean coordinate system, a geometric coordinate system can be derived for the manifold to capture the deviations of data from the manifold and noise. We also derive a data-driven EM algorithm for learning the PGPCA model parameters. As such, PGPCA generalizes PPCA to better describe data distributions by incorporating a nonlinear manifold geometry. In simulations and brain data analyses, we show that PGPCA can effectively model the data distribution around various given manifolds and outperforms PPCA for such data. Moreover, PGPCA provides the capability to test whether the new geometric coordinate system better describes the data than the Euclidean one. Finally, PGPCA can perform dimensionality reduction and learn the data distribution both around and on the manifold. These capabilities make PGPCA valuable for enhancing the efficacy of dimensionality reduction for analysis of high-dimensional data that exhibit noise and are distributed around a nonlinear manifold, especially for neural data.

Current efforts to learn scalable policies in robotic manipulation primarily fall into two categories: one focuses on "action," which involves behavior cloning from extensive collections of robotic data, while the other emphasizes "vision," enhancing model generalization by pre-training representations or generative models, also referred to as world models, using large-scale visual datasets. This paper presents an end-to-end paradigm that predicts actions using inverse dynamics models conditioned on the robot's forecasted visual states, named Predictive Inverse Dynamics Models (PIDM). By closing the loop between vision and action, the end-to-end PIDM can be a better scalable action learner. In practice, we use Transformers to process both visual states and actions, naming the model Seer. It is initially pre-trained on large-scale robotic datasets, such as DROID, and can be adapted to real-world scenarios with a little fine-tuning data. Thanks to large-scale, end-to-end training and the continuous synergy between vision and action at each execution step, Seer significantly outperforms state-of-the-art methods across both simulation and real-world experiments. It achieves improvements of 13% on the LIBERO-LONG benchmark, 22% on CALVIN ABC-D, and 43% in real-world tasks. Notably, it demonstrates superior generalization for novel objects, lighting conditions, and environments under high-intensity disturbances. Code and models will be publicly available.

Prompts to large language models (LLMs) have evolved beyond simple user questions. For LLMs to solve complex problems, today’s practices are to include domain-specific instructions, illustration of tool usages, and/or long context such as textbook chapters in prompts. As such, many parts of prompts are repetitive across requests. Recent works propose to cache and reuse KV state of prompts. However, they are all confined to a single- GPU optimization, while production LLM serving systems are distributed by nature. This paper proposes Preble, the first distributed LLM serving platform that targets and op- timizes for prompt sharing. We designed a distributed scheduling system that co-optimizes KV state reuse and computation load-balancing with a new scheduling algorithm and a hierarchical scheduling mechanism. Our evaluation of Preble with real workloads and re- quest arrival patterns on two open-source LLMs shows that Preble outperforms the SOTA serving systems by 1.5× to 14.5× on average latency and 2× to 10× on p99 latency.

Pretrained masked language models (MLMs) have demonstrated an impressive capability to comprehend and encode conceptual knowledge, revealing a lattice structure among concepts. This raises a critical question: how does this conceptualization emerge from MLM pretraining? In this paper, we explore this problem from the perspective of Formal Concept Analysis (FCA), a mathematical framework that derives concept lattices from the observations of object-attribute relationships. We show that the MLM's objective implicitly learns a formal context that describes objects, attributes, and their dependencies, which enables the reconstruction of a concept lattice through FCA. We propose a novel framework for concept lattice construction from pretrained MLMs and investigate the origin of the inductive biases of MLMs in lattice structure learning. Our framework differs from previous work because it does not rely on human-defined concepts and allows for discovering "latent" concepts that extend beyond human definitions. We create three datasets for evaluation, and the empirical results verify our hypothesis.

Current vision systems typically assign fixed-length representations to images, regardless of the information content. This contrasts with human intelligence —and even large language models—which allocate varying representational capacities based on entropy, context and familiarity. Inspired by this, we propose an approach to learn variable-length token representations for 2D images. Our encoder-decoder architecture recursively processes 2D image tokens, distilling them into 1D latent tokens over multiple iterations of recurrent rollouts. Each iteration refines the 2D tokens, updates the existing 1D latent tokens, and adaptively increases representational capacity by adding new tokens. This enables compression of images into a variable number of tokens, ranging from 32 to 256. We validate our tokenizer using reconstruction loss and FID metrics, demonstrating that token count aligns with image entropy, familiarity and downstream task requirements. Recurrent token processing with increasing representational capacity in each iteration shows signs of token specialization, revealing potential for object / part discovery.

This study introduces HQ-Edit, a high-quality instruction-based image editing dataset with around 200,000 edits. Unlike prior approaches relying on attribute guidance or human feedback on building datasets, we devise a scalable data collection pipeline leveraging advanced foundation models, namely GPT-4V and DALL-E 3. To ensure its high quality, diverse examples are first collected online, expanded, and then used to create high-quality diptychs featuring input and output images with detailed text prompts, followed by precise alignment ensured through post-processing. In addition, we propose two evaluation metrics, Alignment and Coherence, to quantitatively assess the quality of image edit pairs using GPT-4V. HQ-Edits high-resolution images, rich in detail and accompanied by comprehensive editing prompts, substantially enhance the capabilities of existing image editing models. For example, an HQ-Edit finetuned InstructPix2Pix can attain state-of-the-art image editing performance, even surpassing those models fine-tuned with human-annotated data.

Diffusion models have recently emerged as a new powerful machinery for generative artificial intelligence on graphs, with applications ranging from drug design to knowledge discovery. However, despite their high potential, most, if not all, existing graph diffusion models are limited in their ability to holistically describe the intrinsic higher-order topological graph properties, which obstructs model generalizability and adoption for downstream tasks. We address this fundamental challenge and extract the latent salient topological graph descriptors at different resolutions by leveraging zigzag persistence. We develop a new computationally efficient topological summary, zigzag spaghetti (ZS), which delivers the most inherent topological properties simultaneously over a sequence of graphs at multiple resolutions. We derive theoretical stability guarantees of ZS and present the first attempt to integrate dynamic topological information into graph diffusion models. Our extensive experiments on graph classification and prediction tasks suggest that ZS has a high promise not only to enhance performance of graph diffusion models, with gains up 10\%, but also to substantially booster model robustness.

Obtaining the desired effect of drugs is highly dependent on their molecular geometries. Thus, the current prevailing paradigm focuses on 3D point-cloud atom representations, utilizing graph neural network (GNN) parametrizations, with rotational symmetries baked in via E(3) invariant layers. We prove that such models must necessarily disregard chirality, a geometric property of the molecules that cannot be superimposed on their mirror image by rotation and translation. Chirality plays a key role in determining drug safety and potency. To address this glaring issue, we introduce a novel field-based representation, proposing reference rotations that replace rotational symmetry constraints. The proposed model captures all molecular geometries including chirality, while still achieving highly competitive performance with E(3)-based methods across standard benchmarking metrics.

Off-policy learning (OPL) in contextual bandits aims to learn a decision-making policy that maximizes the target rewards by using only historical interaction data collected under previously developed policies. Unfortunately, when rewards are only partially observed, the effectiveness of OPL degrades severely. Well-known examples of such partial rewards include explicit ratings in content recommendations, conversion signals on e-commerce platforms that are partial due to delay, and the issue of censoring in medical problems. One possible solution to deal with such partial rewards is to use secondary rewards, such as dwelling time, clicks, and medical indicators, which are more densely observed. However, relying solely on such secondary rewards can also lead to poor policy learning since they may not align with the target reward. Thus, this work studies a new and general problem of OPL where the goal is to learn a policy that maximizes the expected target reward by leveraging densely observed secondary rewards as supplemental data. We then propose a new method called Hybrid Policy Optimization for Partially-Observed Reward (HyPeR), which effectively uses the secondary rewards in addition to the partially observed target reward to achieve effective OPL despite the challenging scenario. We also discuss a case where we aim to optimize not only the expected target reward but also the expected secondary rewards to some extent; counter-intuitively, we will show that leveraging the two objectives is in fact advantageous also for the optimization of only the target reward. Along with statistical analysis of our proposed methods, empirical evaluations on both synthetic and real-world data show that HyPeR outperforms existing methods in various scenarios.

In the open world, detecting out-of-distribution (OOD) data, whose labels are disjoint with those of in-distribution (ID) samples, is important for reliable deep neural networks (DNNs). To achieve better detection performance, one type of approach proposes to fine-tune the model with auxiliary OOD datasets to amplify the difference between ID and OOD data through a separation loss defined on model outputs. However, none of these studies consider enlarging the feature disparity, which should be more effective compared to outputs. The main difficulty lies in the diversity of OOD samples, which makes it hard to describe their feature distribution, let alone design losses to separate them from ID features. In this paper, we neatly fence off the problem based on an aggregation property of ID features named Neural Collapse (NC). NC means that the penultimate features of ID samples within a class are nearly identical to the last layer weight of the corresponding class. Based on this property, we propose a simple but effective loss called Separation Loss, which binds the features of OOD data in a subspace orthogonal to the principal subspace of ID features formed by NC. In this way, the features of ID and OOD samples are separated by different dimensions. By optimizing the feature separation loss rather than purely enlarging output differences, our detection achieves SOTA performance on CIFAR10, CIFAR100 and ImageNet benchmarks without any additional data augmentation or sampling, demonstrating the importance of feature separation in OOD detection. Code is available at https://github.com/Wuyingwen/Pursuing-Feature-Separation-for-OOD-Detection.

Private Transformer inference using cryptographic protocols offers promising solutions for privacy-preserving machine learning; however, it still faces significant runtime overhead (efficiency issues) and challenges in handling long-token inputs (scalability issues). We observe that the Transformer's operational complexity scales quadratically with the number of input tokens, making it essential to reduce the input token length. Notably, each token varies in importance, and many inputs contain redundant tokens. Additionally, prior private inference methods that rely on high-degree polynomial approximations for non-linear activations are computationally expensive. Therefore, reducing the polynomial degree for less important tokens can significantly accelerate private inference. Building on these observations, we propose \textit{CipherPrune}, an efficient and scalable private inference framework that includes a secure encrypted token pruning protocol, a polynomial reduction protocol, and corresponding Transformer network optimizations. At the protocol level, encrypted token pruning adaptively removes unimportant tokens from encrypted inputs in a progressive, layer-wise manner. Additionally, encrypted polynomial reduction assigns lower-degree polynomials to less important tokens after pruning, enhancing efficiency without decryption. At the network level, we introduce protocol-aware network optimization via a gradient-based search to maximize pruning thresholds and polynomial reduction conditions while maintaining the desired accuracy. Our experiments demonstrate that CipherPrune reduces the execution overhead of private Transformer inference by approximately $6.1\times$ for 128-token inputs and $10.6\times$ for 512-token inputs, compared to previous methods, with only a marginal drop in accuracy. The code is publicly available at https://github.com/UCF-Lou-Lab-PET/cipher-prune-inference.

Mathematical reasoning continues to be a critical challenge in large language model (LLM) development with significant interest. However, most of the cutting-edge progress in mathematical reasoning with LLMs has become closed-source due to lack of access to training data. This lack of data access limits researchers from understanding the impact of different choices for synthesizing and utilizing the data. With the goal of creating a high-quality finetuning (SFT) dataset for math reasoning, we conduct careful ablation experiments on data synthesis using the recently released Llama3.1 family of models. Our experiments show that: (a) solution format matters, with excessively verbose solutions proving detrimental to SFT performance, (b) data generated by a strong teacher outperforms on-policy data generated by a weak student model, (c) SFT is robust to low-quality solutions, allowing for imprecise data filtering, and (d) question diversity is crucial for achieving data scaling gains. Based on these insights, we create the OpenMathInstruct-2 dataset which consists of 14M question-solution pairs (≈ 600K unique questions), making it nearly eight times larger than the previous largest open-source math reasoning dataset. Finetuning the Llama-3.1-8B-Base using OpenMathInstruct-2 outperforms Llama3.1-8B-Instruct on MATH by an absolute 15.9% (51.9% → 67.8%). Finally, to accelerate the open-source efforts, we release the code, the finetuned models, and the OpenMathInstruct-2 dataset under a commercially permissive license.

Incremental gradient and incremental proximal methods are a fundamental class of optimization algorithms used for solving finite sum problems, broadly studied in the literature. Yet, without strong convexity, their convergence guarantees have primarily been established for the ergodic (average) iterate. We establish the first nonasymptotic convergence guarantees for the last iterate of both incremental gradient and incremental proximal methods, in general convex smooth (for both) and convex Lipschitz (for the proximal variants) settings. Our oracle complexity bounds for the last iterate nearly match (i.e., match up to a square-root-log or a log factor) the best known oracle complexity bounds for the average iterate, for both classes of methods. We further obtain generalizations of our results to weighted averaging of the iterates with increasing weights and for randomly permuted ordering of updates. We study last iterate convergence of the incremental proximal method as a mathematical abstraction of forgetting in continual learning and prove a lower bound that certifies that a large amount of regularization is crucial to mitigating catastrophic forgetting---one of the key considerations in continual learning. Our results generalize last iterate guarantees for incremental methods compared to state of the art, as such results were previously known only for overparameterized linear models, which correspond to convex quadratic problems with infinitely many solutions.

Text-to-image generative models like DALL-E and Stable Diffusion have revolutionized visual content creation across various applications, including advertising, personalized media, and design prototyping. However, crafting effective textual prompts to guide these models remains challenging, often requiring extensive trial and error. Existing prompt inversion approaches, such as soft and hard prompt techniques, are not so effective due to the limited interpretability and incoherent prompt generation. To address these issues, we propose Visually Guided Decoding (VGD), a gradient-free approach that leverages large language models (LLMs) and CLIP-based guidance to generate coherent and semantically aligned prompts. In essence, VGD utilizes the robust text generation capabilities of LLMs to produce human-readable prompts. Further, by employing CLIP scores to ensure alignment with user-specified visual concepts, VGD enhances the interpretability, generalization, and flexibility of prompt generation without the need for additional training. Our experiments demonstrate that VGD outperforms existing prompt inversion techniques in generating understandable and contextually relevant prompts, facilitating more intuitive and controllable interactions with text-to-image models.