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 Deep Learning



Continuous Simplicial Neural Networks

Neural Information Processing Systems

Simplicial complexes provide a powerful framework for modeling higher-order interactions in structured data, making them particularly suitable for applications such as trajectory prediction and mesh processing. However, existing simplicial neural networks (SNNs), whether convolutional or attention-based, rely primarily on discrete filtering techniques, which can be restrictive. In contrast, partial differential equations (PDEs) on simplicial complexes offer a principled approach to capture continuous dynamics in such structures. In this work, we introduce continuous simplicial neural network (COSIMO), a novel SNN architecture derived from PDEs on simplicial complexes. We provide theoretical and experimental justifications of COSIMO's stability under simplicial perturbations. Furthermore, we investigate the over-smoothing phenomenon--a common issue in geometric deep learning--demonstrating that COSIMO offers better control over this effect than discrete SNNs. Our experiments on real-world datasets demonstrate that COSIMO achieves competitive performance compared to state-of-the-art SNNs in complex and noisy environments.


Lookahead Routing for Large Language Models

Neural Information Processing Systems

Large language model (LLM) routers improve the efficiency of multi-model systems by directing each query to the most appropriate model while leveraging the diverse strengths of heterogeneous LLMs. Most existing approaches frame routing as a classification problem based solely on the input query. While this reduces overhead by avoiding inference across all models, it overlooks valuable information that could be gleaned from potential outputs and fails to capture implicit intent or contextual nuances that often emerge only during response generation. These limitations can result in suboptimal routing decisions, particularly for complex or ambiguous queries that require deeper semantic understanding. To address this challenge, we propose Lookahead, a routing framework that "foresees" potential model outputs by predicting their latent representations and uses these predictions to guide model selection, thus enabling more informed routing without full inference. Within this framework, we implement two approaches based on causal and masked language models. Empirical evaluations across seven public benchmarks--spanning instruction following, mathematical reasoning, and code generation--show that Lookahead consistently outperforms existing routing baselines, achieving an average performance gain of 7.7% over the state-of-the-art.


Counterfactual Image Editing with Disentangled Causal Latent Space

Neural Information Processing Systems

The process of editing an image can be naturally modeled as evaluating a counterfactual query: "What would an image look like if a particular feature had changed?" While recent advances in text-guided image editing leverage powerful pre-trained models to produce visually appealing images, they often lack counterfactual consistency - ignoring how features are causally related and how changing one may affect others. In contrast, existing causal-based editing approaches offer solid theoretical foundations and perform well in specific settings, but remain limited in scalability and often rely on labeled data. In this work, we aim to bridge the gap between causal editing and large-scale text-to-image generation through two main contributions. First, we introduce Backdoor Disentangled Causal Latent Space (BD-CLS), a new class of latent spaces that allows for the encoding of causal inductive biases. One desirable property of this latent space is that, even under weak supervision, it can be shown to exhibit counterfactual consistency. Second, and building on this result, we develop BD-CLS-Edit, an algorithm capable of learning a BD-CLS from a (non-causal) pre-trained Stable Diffusion model. This enables counterfactual image editing without retraining. Our method ensures that edits respect the causal relationships among features, even when some features are unlabeled or unprompted and the original latent space is oblivious to the environment's underlying cause-and-effect relationships.


Adversarial Attacks against Closed-Source MLLMs via Feature Optimal Alignment

Neural Information Processing Systems

Multimodal large language models (MLLMs) remain vulnerable to transferable adversarial examples. While existing methods typically achieve targeted attacks by aligning global features--such as CLIP's [CLS] token--between adversarial and target samples, they often overlook the rich local information encoded in patch tokens. This leads to suboptimal alignment and limited transferability, particularly for closed-source models. To address this limitation, we propose a targeted transferable adversarial attack method based on feature optimal alignment, called FOA-Attack, to improve adversarial transfer capability. Specifically, at the global level, we introduce a global feature loss based on cosine similarity to align the coarse-grained features of adversarial samples with those of target samples. At the local level, given the rich local representations within Transformers, we leverage clustering techniques to extract compact local patterns to alleviate redundant local features. We then formulate local feature alignment between adversarial and target samples as an optimal transport (OT) problem and propose a local clustering optimal transport loss to refine fine-grained feature alignment. Additionally, we propose a dynamic ensemble model weighting strategy to adaptively balance the influence of multiple models during adversarial example generation, thereby further improving transferability. Extensive experiments across various models demonstrate the superiority of the proposed method, outperforming state-of-the-art methods, especially in transferring to closed-source MLLMs.


Transformer brain encoders explain human high-level visual responses

Neural Information Processing Systems

A major goal of neuroscience is to understand brain computations during visual processing in naturalistic settings. A dominant approach is to use image-computable deep neural networks trained with different task objectives as a basis for linear encoding models. However, in addition to requiring estimation of a large number of linear encoding parameters, this approach ignores the structure of the feature maps both in the brain and the models. Recently proposed alternatives factor the linear mapping into separate sets of spatial and feature weights, thus finding static receptive fields for units, which is appropriate only for early visual areas. In this work, we employ the attention mechanism used in the transformer architecture to study how retinotopic visual features can be dynamically routed to category-selective areas in high-level visual processing. We show that this computational motif is significantly more powerful than alternative methods in predicting brain activity during natural scene viewing, across different feature basis models and modalities. We also show that this approach is inherently more interpretable as the attentionrouting signals for different high-level categorical areas can be easily visualized for any input image. Given its high performance at predicting brain responses to novel images, the model deserves consideration as a candidate mechanistic model of how visual information from retinotopic maps is routed in the human brain based on the relevance of the input content to different category-selective regions.


AGENTIF: Benchmarking Instruction Following of Large Language Models in Agentic Scenarios

Neural Information Processing Systems

Large Language Models (LLMs) have demonstrated advanced capabilities in realworld agentic applications. Growing research efforts aim to develop LLM-based agents to address practical demands, introducing a new challenge: agentic scenarios often involve lengthy instructions with complex constraints, such as extended system prompts and detailed tool specifications. While adherence to such instructions is crucial for agentic applications, whether LLMs can reliably follow them remains underexplored. In this paper, we introduce AGENTIF, the first benchmark for systematically evaluating LLM instruction following ability in agentic scenarios. AGENTIF features three key characteristics: (1) Realistic, constructed from 50 real-world agentic applications.


4d18c7389f436e1e22b219d7e8d43f94-Paper-Conference.pdf

Neural Information Processing Systems

Alignment faking in large language models presented a demonstration of Claude 3 Opus and Claude 3.5 Sonnet selectively complying with a helpfulonly training objective to prevent modification of their behavior outside of training. We expand this analysis to 25 models and find that only 5 (Claude 3 Opus, Claude 3.5 Sonnet, Llama 3 405B, Grok 3, Gemini 2.0 Flash) comply with harmful queries more when they infer they are in training than when they infer they are in deployment. First, we study the motivations of these 5 models. Results from perturbing details of the scenario suggest that only Claude 3 Opus's compliance gap is primarily and consistently motivated by trying to keep its goals. Second, we investigate why many chat models don't fake alignment. Our results suggest this is not entirely due to a lack of capabilities: many base models fake alignment some of the time, and post-training eliminates alignment-faking for some models and amplifies it for others.We investigate 5 hypotheses for how post-training may suppress alignment faking and find that variations in refusal behavior may account for a significant portion of differences in alignment faking.


G1: Teaching LLMs to Reason on Graphs with Reinforcement Learning

Neural Information Processing Systems

Although Large Language Models (LLMs) have demonstrated remarkable progress, their proficiency in graph-related tasks remains notably limited, hindering the development of truly general-purpose models. Previous attempts, including pretraining graph foundation models or employing supervised fine-tuning, often face challenges such as the scarcity of large-scale, universally represented graph data. We introduce G1, a simple yet effective approach demonstrating that Reinforcement Learning (RL) on synthetic graph-theoretic tasks can significantly scale LLMs' graph reasoning abilities. To enable RL training, we curate Erdős, the largest graph reasoning dataset to date, comprising 50 diverse graph-theoretic tasks of varying difficulty levels, 100k training data and 5k test data, all drived from real-world graphs.


SpecEM: Training-Free LLMEnsembling via Iterative Drafting, Verification,and Online Feedback

Neural Information Processing Systems

Ensembles of generative large language models (LLMs) are a promising way to compensate for individual model limitations, integrating the strengths of different LLMs. Existing LLM ensemble methods, however, face limitations such as first-token delay and challenges in long-range semantic collaboration between models, Moreover, they typically assume equal voting weights for all models during ensemble, ignoring task-specific performance differences among models. In this work, we propose SpecEM, a training-free, plug-and-play LLM ensemble framework that dynamically adjusts each model's model contribution in real time based on task performance. Inspired by speculative decoding, SpecEM iteratively performs drafting and verification, allowing models to collaborate semantically at the segment level for integrated output. Furthermore, we introduce an online feedback mechanism with multiplicative weight updates, where each model's voting weight is adjusted on-the-fly according to how often it outperforms others during verification stage, ensuring that stronger models exert greater influence during ensembling. Experimental results on five LLM families (ranging from 7B to 72B parameters) and six benchmark datasets, spanning open-domain instruction following, reasoning, commonsense, demonstrate consistent performance improvements compared to state-of-the-art LLM ensemble methods.