ICML 2025 Papers

In order to attain optimal rates, state-of-the-art algorithms for non-parametric regression require that a hyperparameter be tuned according to the smoothness of the ground truth (Tibshirani, 2014). This amounts to an assumption of oracle access to certain features of the data-generating process. We present a parameter-free algorithm for offline non-parametric regression over $TV_1$-bounded functions. By feeding offline data into an optimal online denoising algorithm styled after (Baby et al., 2021), we are able to use change-points to adaptively select knots that respect the geometry of the underlying ground truth. We call this procedure AKORN (Adaptive Knots gener- ated Online for RegressioN splines). By combining forward and backward passes over the data, we obtain an estimator whose empirical performance is close to Trend Filtering (Kim et al., 2009; Tibshirani, 2014), even when we provide the latter with oracle knowledge of the ground truth’s smoothness.

Modern methods for fine-tuning a Vision Transformer (ViT) like Low-Rank Adaptation (LoRA) and its variants demonstrate impressive performance. However, these methods ignore the high-dimensional nature of Multi-Head Attention (MHA) weight tensors. To address this limitation, we propose Canonical Rank Adaptation (CaRA). CaRA leverages tensor mathematics, first by tensorising the transformer into two different tensors; one for projection layers in MHA and the other for feed-forward layers. Second, the tensorised formulation is fine-tuned using the low-rank adaptation in Canonical-Polyadic Decomposition (CPD) form. Employing CaRA efficiently minimizes the number of trainable parameters. Experimentally, CaRA outperforms existing Parameter-Efficient Fine-Tuning (PEFT) methods in visual classification benchmarks such as Visual Task Adaptation Benchmark (VTAB)-1k and Fine-Grained Visual Categorization (FGVC).

In this paper, we consider a recommender system that elicits user feedback through pairwise comparisons instead of ratings. We study the problem of learning personalised preferences from such comparison data via collaborative filtering. Similar to the classical matrix completion setting, we assume that users and items are endowed with low-dimensional latent features. These features give rise to user-item utilities, and the comparison outcomes are governed by a discrete choice model over these utilities. The task of learning these features is then formulated as a maximum likelihood problem over the comparison dataset. Despite the resulting optimization problem being nonconvex, we show that gradient-based methods converge exponentially to the latent features, given a warm start. Importantly, this result holds in a sparse data regime, where each user compares only a few pairs of items. Our main technical contribution is to extend key concentration results commonly used in matrix completion to our model. Simulations reveal that the empirical performance of the method exceeds theoretical predictions, even when some assumptions are relaxed. Our work demonstrates that learning personalised recommendations from comparison data is both computationally and statistically efficient.

A key challenge in training Large Language Models (LLMs) is properly aligning them with human preferences. Reinforcement Learning with Human Feedback (RLHF) uses pairwise comparisons from human annotators to train reward functions and has emerged as a popular alignment method. However, input datasets in RLHF can be unbalanced due to adversarial manipulation or inadvertent repetition. Therefore, we want RLHF algorithms to perform well even when the set of alternatives is not uniformly distributed. Drawing on insights from social choice theory, we introduce robustness to approximate clones, a desirable property of RLHF algorithms which requires that adding near-duplicate alternatives does not significantly change the learned reward function. We first demonstrate that the standard RLHF algorithm based on regularized maximum likelihood estimation (MLE) fails to satisfy this property. We then propose the weighted MLE, a new RLHF algorithm that modifies the standard regularized MLE by weighting alternatives based on their similarity to other alternatives. This new algorithm guarantees robustness to approximate clones while preserving desirable theoretical properties.

The Platonic Representation Hypothesis claims that recent foundation models are converging to a shared representation space as a function of their downstream task performance, irrespective of the objectives and data modalities used to train these models (Huh et al., 2024). Representational similarity is generally measured for individual datasets and is not necessarily consistent across datasets. Thus, one may wonder whether this convergence of model representations is confounded by the datasets commonly used in machine learning. Here, we propose a systematic way to measure how representational similarity between models varies with the set of stimuli used to construct the representations. We find that the objective function is a crucial factor in determining the consistency of representational similarities across datasets. Specifically, self-supervised vision models learn representations whose relative pairwise similarities generalize better from one dataset to another compared to those of image classification or image-text models. Moreover, the correspondence between representational similarities and the models' task behavior is dataset-dependent, being most strongly pronounced for single-domain datasets. Our work provides a framework for analyzing similarities of model representations across datasets and linking those similarities to differences in task behavior.

Active learning methods aim to improve sample complexity in machine learning. In this work, we investigate an active learning scheme via a novel gradient-free cutting-plane training method for ReLU networks of arbitrary depth and develop a convergence theory. We demonstrate, for the first time, that cutting-plane algorithms, traditionally used in linear models, can be extended to deep neural networks despite their nonconvexity and nonlinear decision boundaries. Moreover, this training method induces the first deep active learning scheme known to achieve convergence guarantees, revealing a geometric contraction rate of the feasible set. We exemplify the effectiveness of our proposed active learning method against popular deep active learning baselines via both synthetic data experiments and sentimental classification task on real datasets.

Curvature regularization techniques like Sharpness Aware Minimization (SAM) have shown great promise in improving generalization on vision tasks. However, we find that SAM performs poorly in domains like natural language processing (NLP), often degrading performance --- even with twice the compute budget. We investigate the discrepancy across domains and find that in the NLP setting, SAM is dominated by regularization of the logit statistics --- instead of improving the geometry of the function itself. We use this observation to develop an alternative algorithm we call Functional SAM, which regularizes curvature only through modification of the statistics of the overall function implemented by the neural network, and avoids spurious minimization through logit manipulation. Furthermore, we argue that preconditioning the SAM perturbation also prevents spurious minimization, and when combined with Functional SAM, it gives further improvements. Our proposed algorithms show improved performance over AdamW and SAM baselines when trained for an equal number of steps, in both fixed-length and Chinchilla-style training settings, at various model scales (including billion-parameter scale). On the whole, our work highlights the importance of more precise characterizations of sharpness in broadening the applicability of curvature regularization to large language models (LLMs)

Deep models have recently achieved remarkable performances in solving partial differential equations (PDEs). The previous methods are mostly focused on PDEs arising in Euclidean spaces with less emphasis on the general manifolds with rich geometry. Several proposals attempt to account for the geometry by exploiting the spatial coordinates but overlook the underlying intrinsic geometry of manifolds. In this paper, we propose a Curvature-aware Graph Attention for PDEs on manifolds by exploring the important intrinsic geometric quantities such as curvature and discrete gradient operator. It is realized via parallel transport and tensor field on manifolds. To accelerate computation, we present three curvature-oriented graph embedding approaches and derive closed-form parallel transport equations, and a subtree partition method is also developed to promote parameter-sharing. Our proposed curvature-aware attention can be used as a replacement for vanilla attention, and experiments show that it significantly improves the performance of the existing methods for solving PDEs on manifolds. Our code is available at https://github.com/Supradax/CurvGT.

We propose CAL (Complete Anything in Lidar) for Lidar-based shape-completion in-the-wild. This is closely related to Lidar-based semantic/panoptic scene completion. However, contemporary methods can only complete and recognize objects from a closed vocabulary labeled in existing Lidar datasets. Different to that, our zero-shot approach leverages the temporal context from multi-modal sensor sequences to mine object shapes and semantic features of observed objects. These are then distilled into a Lidar-only instance-level completion and recognition model. Although we only mine partial shape completions, we find that our distilled model learns to infer full object shapes from multiple such partial observations across the dataset. We show that our model can be prompted on standard benchmarks for Semantic and Panoptic Scene Completion, localize objects as (amodal) 3D bounding boxes, and recognize objects beyond fixed class vocabularies.

A widespread strategy to obtain a language model that performs well on a target domain is to finetune a pretrained model to perform unsupervised next-token prediction on data from that target domain. Finetuning presents two challenges: \textit{(i)} if the amount of target data is limited, as in most practical applications, the model will quickly overfit, and \textit{(ii)} the model will drift away from the original model, forgetting the pretraining data and the generic knowledge that comes with it. Our goal is to derive scaling laws that quantify these two phenomena for various target domains, amounts of available target data, and model scales. We measure the efficiency of injecting pretraining data into the finetuning data mixture to avoid forgetting and mitigate overfitting. A key practical takeaway from our study is that injecting as little as $1\%$ of pretraining data in the finetuning data mixture prevents the model from forgetting the pretraining set.

We revisit the smooth convex-concave bilinearly-coupled saddle-point problem of the form $\min_x\max_y f(x) + \langle y,\mathbf{B} x\rangle - g(y)$. In the highly specific case where function $f(x)$ is strongly convex and function $g(y)$ is affine, or both functions are affine, there exist lower bounds on the number of gradient evaluations and matrix-vector multiplications required to solve the problem, as well as matching optimal algorithms. A notable aspect of these algorithms is that they are able to attain linear convergence, i.e., the number of iterations required to solve the problem is proportional to $\log(1/\epsilon)$. However, the class of bilinearly-coupled saddle-point problems for which linear convergence is possible is much wider and can involve general smooth non-strongly convex functions $f(x)$ and $g(y)$. Therefore, *we develop the first lower complexity bounds and matching optimal linearly converging algorithms for this problem class*. Our lower complexity bounds are much more general, but they cover and unify the existing results in the literature. On the other hand, our algorithm implements the separation of complexities, which, for the first time, enables the simultaneous achievement of both optimal gradient evaluation and matrix-vector multiplication complexities, resulting in the best theoretical performance to date.

Long-context models (LCMs) have shown great potential in processing long input sequences (even more than 100M tokens) conveniently and effectively. With significant progress, recent research has pointed out that LCMs can accurately locate token-level salient information within the context. Yet, the generation performance of these LCMs is far from satisfactory and might result in misaligned responses, such as hallucinations. To enhance the generation capability of LCMs, existing works have investigated the effects of data size and quality for both pre-training and instruction tuning. Though achieving meaningful improvement, previous methods fall short in either effectiveness or efficiency. In this paper, we introduce LOGO (Long cOntext aliGnment via efficient preference Optimization), a training strategy that first introduces preference optimization for long-context alignment. To overcome the GPU memory-bound issue caused by the long sequence, LOGO employs a reference-free preference optimization strategy and adopts a position synthesis method to construct the training data. By training with only 0.3B data on a single 8 x A800 GPU machine for 16 hours, LOGO allows the Llama-3-8B-Instruct-80K model to achieve comparable performance with GPT-4 in real-world long-context tasks while preserving the model's original capabilities on other tasks, e.g., language modeling and MMLU. Moreover, LOGO can extend the model's context window size while enhancing its generation performance.

Generalizing multi-agent reinforcement learning (MARL) to accommodate variations in problem configurations remains a critical challenge in real-world applications, where even subtle differences in task setups can cause pre-trained policies to fail. To address this, we propose Context-Aware Identity Generation (CAID), a novel framework to enhance MARL performance under the Contextual MARL (CMARL) setting. CAID dynamically generates unique agent identities through the agent identity decoder built on a causal Transformer architecture. These identities provide contextualized representations that align corresponding agents across similar problem variants, facilitating policy reuse and improving sample efficiency. Furthermore, the action regulator in CAID incorporates these agent identities into the action-value space, enabling seamless adaptation to varying contexts. Extensive experiments on CMARL benchmarks demonstrate that CAID significantly outperforms existing approaches by enhancing both sample efficiency and generalization across diverse context variants.

Multi-Modal Large Language Models (MLLMs) have exhibited remarkable performance on various vision-language tasks such as Visual Question Answering (VQA). Despite accumulating evidence of privacy concerns associated with task-relevant content, it remains unclear whether MLLMs inadvertently memorize private content that is entirely irrelevant to the training tasks. In this paper, we investigate how randomly generated task-irrelevant private content can become spuriously correlated with downstream objectives due to partial mini-batch training dynamics, thus causing inadvertent memorization. Concretely, we randomly generate task-irrelevant watermarks into VQA fine-tuning images at varying probabilities and propose a novel probing framework to determine whether MLLMs have inadvertently encoded such content. Our experiments reveal that MLLMs exhibit notably different training behaviors in partial mini-batch settings with task-irrelevant watermarks embedded. Furthermore, through layer-wise probing, we demonstrate that MLLMs trigger distinct representational patterns when encountering previously seen task-irrelevant knowledge, even if this knowledge does not influence their output during prompting. Our code is available at https://github.com/illusionhi/ProbingPrivacy.

Accelerating the inference of large language models (LLMs) is a critical challenge in generative AI. Speculative decoding (SD) methods offer substantial efficiency gains by generating multiple tokens using a single target forward pass. However, existing SD approaches require the drafter and target models to share the same vocabulary, thus limiting the pool of possible drafters, often necessitating the training of a drafter from scratch. We present three new SD methods that remove this shared-vocabulary constraint. All three methods preserve the target distribution (i.e., they are lossless) and work with off-the-shelf models without requiring additional training or modifications. Empirically, on summarization, programming, and long-context tasks, our algorithms demonstrate significant speedups of up to 2.8x over standard autoregressive decoding. By enabling any off-the-shelf model to serve as a drafter and requiring no retraining, this work substantially broadens the applicability of the SD framework in practice.

Sampling from binary quadratic distributions (BQDs) is a fundamental but challenging problem in discrete optimization and probabilistic inference. Previous work established theoretical guarantees for stochastic localization (SL) in continuous domains, where MCMC methods efficiently estimate the required posterior expectations during SL iterations. However, achieving similar convergence guarantees for discrete MCMC samplers in posterior estimation presents unique theoretical challenges. In this work, we present the first application of SL to general BQDs, proving that after a certain number of iterations, the external field of posterior distributions constructed by SL tends to infinity almost everywhere, hence satisfy Poincaré inequalities with probability near to 1, leading to polynomial-time mixing. This theoretical breakthrough enables efficient sampling from general BQDs, even those that may not originally possess fast mixing properties. Furthermore, our analysis, covering enormous discrete MCMC samplers based on Glauber dynamics and Metropolis-Hastings algorithms, demonstrates the broad applicability of our theoretical framework. Experiments on instances with quadratic unconstrained binary objectives, including maximum independent set, maximum cut, and maximum clique problems, demonstrate consistent improvements in sampling efficiency across different discrete MCMC samplers.

Large Language Models (LLMs) have demonstrated the ability to solve a wide range of practical tasks within multi-agent systems. However, existing human-designed multi-agent frameworks are typically limited to a small set of pre-defined scenarios, while current automated design methods suffer from several limitations, such as the lack of tool integration, dependence on external training data, and rigid communication structures. In this paper, we propose \textbf{MetaAgent}, a \textbf{finite state machine} based framework that can automatically generate a multi-agent system. Given a task description, MetaAgent will design a multi-agent system and polish it through an optimization algorithm. When the multi-agent system is deployed, the finite state machine will control the agent's actions and the state transitions. To evaluate our framework, we conduct experiments on both text-based tasks and practical tasks. The results indicate that the generated multi-agent system surpasses other auto-designed methods and can achieve a comparable performance with the human-designed multi-agent system, which is optimized for those specific tasks.

Large language models (LLMs) have achieved remarkable performance on various natural language tasks. However, they are trained on static corpora and their knowledge can become outdated quickly in the fast-changing world. This motivates the development of knowledge editing (KE) to update specific knowledge in LLMs without changing unrelated others or compromising their pre-trained capabilities. Previous efforts sought to update a small amount of parameters of a LLM and proved effective for making selective updates. Nonetheless, the edited LLM often exhibits degraded ability to reason about the new knowledge. In this work, we identify a key issue: \textit{heterogeneous token overfitting} (HTO), where the LLM overfits different tokens in the provided knowledge at varying rates. To tackle this, we propose {OVERTONE}, a token-level smoothing method that mitigates HTO by adaptively refining the target distribution. Theoretically, OVERTONE offers better parameter updates with negligible computation overhead. It also induces an implicit DPO but does not require preference data pairs. Extensive experiments across four editing methods, two LLMs, and diverse scenarios demonstrate the effectiveness and versatility of our method.

Recent work has demonstrated that large-scale, multi-animal models are powerful tools for characterizing the relationship between neural activity and behavior. Current large-scale approaches, however, focus exclusively on either predicting neural activity from behavior (encoding) or predicting behavior from neural activity (decoding), limiting their ability to capture the bidirectional relationship between neural activity and behavior. To bridge this gap, we introduce a multimodal, multi-task model that enables simultaneous Neural Encoding and Decoding at Scale (NEDS). Central to our approach is a novel multi-task-masking strategy, which alternates between neural, behavioral, within-modality, and cross-modality masking. We pretrain our method on the International Brain Laboratory (IBL) repeated site dataset, which includes recordings from 83 animals performing the visual decision-making task. In comparison to other large-scale modeling approaches, we demonstrate that NEDS achieves state-of-the-art performance for both encoding and decoding when pretrained on multi-animal data and then fine-tuned on new animals. Surprisingly, NEDS's learned embeddings exhibit emergent properties: even without explicit training, they are highly predictive of the brain regions in each recording. Altogether, our approach is a step towards a foundation model of the brain that enables seamless translation between neural activity and behavior.