Benchmarking the capabilities and limitations of large language models (LLMs) in graph-related tasks is becoming an increasingly popular and crucial area of research. Recent studies have shown that LLMs exhibit a preliminary ability to understand graph structures and node features. However, the potential of LLMs in graph pattern mining remains largely unexplored. This is a key component in fields such as computational chemistry, biology, and social network analysis. To bridge this gap, this work introduces a comprehensive benchmark to assess LLMs' capabilities in graph pattern tasks. We have developed a benchmark that evaluates whether LLMs can understand graph patterns based on either terminological or topological descriptions. Additionally, our benchmark tests the LLMs' capacity to autonomously discover graph patterns from data. The benchmark encompasses both synthetic and real datasets, and a variety of models, with a total of 11 tasks and 7 models. Our experimental framework is designed for easy expansion to accommodate new models and datasets. Our findings reveal that: (1) LLMs have preliminary abilities to understand graph patterns, with O1-mini outperforming in the majority of tasks; (2) Formatting input graph data to align with the knowledge acquired during pretraining can enhance performance; (3) LLMs employ diverse potential algorithms to solve one task, with performance varying based on their execution capabilities.

Graph spectra are an important class of structural features on graphs that have shown promising results in enhancing Graph Neural Networks (GNNs). Despite their widespread practical use, the theoretical understanding of the power of spectral invariants --- particularly their contribution to GNNs --- remains incomplete. In this paper, we address this fundamental question through the lens of homomorphism expressivity, providing a comprehensive and quantitative analysis of the expressive power of spectral invariants. Specifically, we prove that spectral invariant GNNs can homomorphism-count exactly a class of specific tree-like graphs which we refer to as \emph{parallel trees}. We highlight the significance of this result in various contexts, including establishing a quantitative expressiveness hierarchy across different architectural variants, offering insights into the impact of GNN depth, and understanding the subgraph counting capabilities of spectral invariant GNNs. In particular, our results significantly extend \citet{arvind2024hierarchy} and settle their open questions. Finally, we generalize our analysis to higher-order GNNs and answer an open question raised by \citet{zhang2024expressive}.

Molecular pretrained representations (MPR) has emerged as a powerful approach for addressing the challenge of limited supervised data in applications such as drug discovery and material design. While early MPR methods relied on 1D sequences and 2D graphs, recent advancements have incorporated 3D conformational information to capture rich atomic interactions. However, these prior models treat molecules merely as discrete atom sets, overlooking the space surrounding them. We argue from a physical perspective that only modeling these discrete points is insufficient. We first present a simple yet insightful observation: naively adding randomly sampled virtual points beyond atoms can surprisingly enhance MPR performance. In light of this, we propose a principled framework that incorporates the entire 3D space spanned by molecules. We implement the framework via a novel Transformer-based architecture, dubbed SpaceFormer, with three key components: (1)grid-based space discretization; (2)grid sampling/merging; and (3)efficient 3D positional encoding. Extensive experiments show that SpaceFormer significantly outperforms previous 3D MPR models across various downstream tasks with limited data, validating the benefit of leveraging the additional 3D space beyond atoms in MPR models.

Recent studies suggest that large language models (LLMs) possess the capability to solve graph reasoning tasks. Notably, even when graph structures are embedded within textual descriptions, LLMs can still effectively answer related questions. This raises a fundamental question: How can a decoder-only Transformer architecture understand underlying graph structures? To address this, we start with the substructure extraction task, interpreting the inner mechanisms inside the transformers and analyzing the impact of the input queries. Specifically, through both empirical results and theoretical analysis, we present Induced Substructure Filtration (ISF), a perspective that captures the substructure identification in the multi-layer transformers. We further validate the ISF process in LLMs, revealing consistent internal dynamics across layers. Building on these insights, we explore the broader capabilities of Transformers in handling diverse graph types. Specifically, we introduce the concept of thinking in substructures to efficiently extract complex composite patterns, and demonstrate that decoder-only Transformers can successfully extract substructures from attributed graphs, such as molecular graphs. Together, our findings offer a new insight on how sequence-based Transformers perform the substructure extraction task over graph data.

Designing expressive Graph Neural Networks (GNNs) is a fundamental topic in the graph learning community. So far, GNN expressiveness has been primarily assessed via the Weisfeiler-Lehman (WL) hierarchy. However, such an expressivity measure has notable limitations: it is inherently coarse, qualitative, and may not well reflect practical requirements (e.g., the ability to encode substructures). In this paper, we introduce a novel framework for quantitatively studying the expressiveness of GNN architectures, addressing all the above limitations. Specifically, we identify a fundamental expressivity measure termed homomorphism expressivity, which quantifies the ability of GNN models to count graphs under homomorphism. Homomorphism expressivity offers a complete and practical assessment tool: the completeness enables direct expressivity comparisons between GNN models, while the practicality allows for understanding concrete GNN abilities such as subgraph counting. By examining four classes of prominent GNNs as case studies, we derive simple, unified, and elegant descriptions of their homomorphism expressivity for both invariant and equivariant settings. Our results provide novel insights into a series of previous work, unify the landscape of different subareas in the community, and settle several open questions. Empirically, extensive experiments on both synthetic and real-world tasks verify our theory, showing that the practical performance of GNN models aligns well with the proposed metric.

As transformer-based language models are trained on increasingly large datasets and with vast numbers of parameters, finding more efficient alternatives to the standard Transformer has become very valuable. While many efficient Transformers and Transformer alternatives have been proposed, none provide theoretical guarantees that they are a suitable replacement for the standard Transformer. This makes it challenging to identify when to use a specific model and what directions to prioritize for further investigation. In this paper, we aim to understand the capabilities and limitations of efficient Transformers, specifically the Sparse Transformer and the Linear Transformer. We focus on their reasoning capability as exhibited by Chain-of-Thought (CoT) prompts and follow previous works to model them as Dynamic Programming (DP) problems. Our results show that while these models are expressive enough to solve general DP tasks, contrary to expectations, they require a model size that scales with the problem size. Nonetheless, we identify a class of DP problems for which these models can be more efficient than the standard Transformer. We confirm our theoretical results through experiments on representative DP tasks, adding to the understanding of efficient Transformers’ practical strengths and weaknesses.

Incorporating spectral information to enhance Graph Neural Networks (GNNs) has shown promising results but raises a fundamental challenge due to the inherent ambiguity of eigenvectors. Various architectures have been proposed to address this ambiguity, referred to as spectral invariant architectures. Notable examples include GNNs and Graph Transformers that use spectral distances, spectral projection matrices, or other invariant spectral features. However, the potential expressive power of these spectral invariant architectures remains largely unclear. The goal of this work is to gain a deep theoretical understanding of the expressive power obtainable when using spectral features. We first introduce a novel message-passing framework for designing spectral invariant GNNs, called Eigenspace Projection GNN (EPNN). Our comprehensive analysis shows that EPNN essentially unifies all prior spectral invariant architectures, in that they are either strictly less expressive or equivalent to EPNN. A fine-grained expressiveness hierarchy among different architectures is also established. On the other hand, we present a surprising result that EPNN itself is bounded by a recently proposed class of Subgraph GNNs, implying that all these spectral invariant architectures are strictly less expressive than 3-WL. Finally, we demonstrate that these spectral features offer no additional advantage when combined with more expressive GNNs.

Task planning in language agents is emerging as an important research topic alongside the development of large language models (LLMs). It aims to break down complex user requests in natural language into solvable sub-tasks, thereby fulfilling the original requests. In this context, the sub-tasks can be naturally viewed as a graph, where the nodes represent the sub-tasks, and the edges denote the dependencies among them. Consequently, task planning is a decision-making problem that involves selecting a connected path or subgraph within the corresponding graph and invoking it. In this paper, we explore graph learning-based methods for task planning, a direction that is orthogonal to the prevalent focus on prompt design. Our interest in graph learning stems from a theoretical discovery: the biases of attention and auto-regressive loss impede LLMs' ability to effectively navigate decision-making on graphs, which is adeptly addressed by graph neural networks (GNNs). This theoretical insight led us to integrate GNNs with LLMs to enhance overall performance. Extensive experiments demonstrate that GNN-based methods surpass existing solutions even without training, and minimal training can further enhance their performance. The performance gain increases with a larger task graph size.

Generalization is one of the most fundamental challenges in deep learning, aiming to predict model performances on unseen data. Empirically, such predictions usually rely on a validation set, while recent works showed that an unlabeled validation set also works. Without validation sets, it is extremely difficult to obtain non-vacuous generalization bounds, which leads to a weaker task of finding generalization measures that monotonically relate to generalization error. In this paper, we propose a new generalization measure REF Complexity (RElative Fitting degree between signal and noise), motivated by the intuition that a given model-algorithm pair may generalize well if it fits signal (e.g., true labels) fast while fitting noise (e.g., random labels) slowly. Empirically, REF Complexity monotonically relates to test accuracy in real-world datasets without accessing additional validation sets, achieving -0.988 correlation on CIFAR-10 and -0.960 correlation on CIFAR-100. We further theoretically verify the utility of REF Complexity under three different cases, including convex and smooth regimes with stochastic gradient descent, smooth regimes (not necessarily convex) with stochastic gradient Langevin dynamics, and linear regimes with gradient descent. The code is available at https://github.com/962086838/REF-complexity.

Recently, subgraph GNNs have emerged as an important direction for developing expressive graph neural networks (GNNs). While numerous architectures have been proposed, so far there is still a limited understanding of how various design paradigms differ in terms of expressive power, nor is it clear what design principle achieves maximal expressiveness with minimal architectural complexity. To address these fundamental questions, this paper conducts a systematic study of general node-based subgraph GNNs through the lens of Subgraph Weisfeiler-Lehman Tests (SWL). Our central result is to build a complete hierarchy of SWL with strictly growing expressivity. Concretely, we prove that any node-based subgraph GNN falls into one of the six SWL equivalence classes, among which $\mathsf{SSWL}$ achieves the maximal expressive power. We also study how these equivalence classes differ in terms of their practical expressiveness such as encoding graph distance and biconnectivity. In addition, we give a tight expressivity upper bound of all SWL algorithms by establishing a close relation with localized versions of WL and Folklore WL (FWL) tests. Overall, our results provide insights into the power of existing subgraph GNNs, guide the design of new architectures, and point out their limitations by revealing an inherent gap with the 2-FWL test. Finally, experiments demonstrate that $\mathsf{SSWL}$-inspired subgraph GNNs can significantly outperform prior architectures on multiple benchmarks despite great simplicity.

The introduction of 5G has changed the wireless communication industry. Whereas previous generations of cellular technology are mainly based on communication for people, the wireless industry is discovering that 5G may be an era of communications that is mainly focused on machine-to-machine communication. The application of Ultra Reliable Low Latency Communication in factory automation is an area of great interest as it unlocks potential applications that traditional wired communications did not allow. In particular, the decrease in the inter-device distance has led to the discussion of coding schemes for these interference-filled channels. To meet the latency and accuracy requirements of URLLC, Non-orthogonal multiple access has been proposed but it comes with associated challenges. In order to combat the issue of interference, an enhanced version of Sliding window superposition coding has been proposed as a method of coding that yields performance gains in scenarios with high interference. This paper examines the abilities of this coding scheme in a broadcast network in 5G to evaluate its robustness in situations where interference is treated as noise in a factory automation setting. This work shows the improvements of enhanced sliding window superposition coding over benchmark protocols in the high-reliability requirement regions of block error rates $\approx 10^{-6}$

Recent studies have discovered that Chain-of-Thought prompting (CoT) can dramatically improve the performance of Large Language Models (LLMs), particularly when dealing with complex tasks involving mathematics or reasoning. Despite the enormous empirical success, the underlying mechanisms behind CoT and how it unlocks the potential of LLMs remain elusive. In this paper, we take a first step towards theoretically answering these questions. Specifically, we examine the expressivity of LLMs with CoT in solving fundamental mathematical and decision-making problems. By using circuit complexity theory, we first give impossibility results showing that bounded-depth Transformers are unable to directly produce correct answers for basic arithmetic/equation tasks unless the model size grows super-polynomially with respect to the input length. In contrast, we then prove by construction that autoregressive Transformers of constant size suffice to solve both tasks by generating CoT derivations using a commonly used math language format. Moreover, we show LLMs with CoT can handle a general class of decision-making problems known as Dynamic Programming, thus justifying their power in tackling complex real-world tasks. Finally, an extensive set of experiments show that, while Transformers always fail to directly predict the answers, they can consistently learn to generate correct solutions step-by-step given sufficient CoT demonstrations.

Designing neural networks with bounded Lipschitz constant is a promising way to obtain certifiably robust classifiers against adversarial examples. However, the relevant progress for the important $\ell_\infty$ perturbation setting is rather limited, and a principled understanding of how to design expressive $\ell_\infty$ Lipschitz networks is still lacking. In this paper, we bridge the gap by studying certified $\ell_\infty$ robustness from a novel perspective of representing Boolean functions. We derive two fundamental impossibility results that hold for any standard Lipschitz network: one for robust classification on finite datasets, and the other for Lipschitz function approximation. These results identify that networks built upon norm-bounded affine layers and Lipschitz activations intrinsically lose expressive power even in the two-dimensional case, and shed light on how recently proposed Lipschitz networks (e.g., GroupSort and $\ell_\infty$-distance nets) bypass these impossibilities by leveraging order statistic functions. Finally, based on these insights, we develop a unified Lipschitz network that generalizes prior works, and design a practical version that can be efficiently trained (making certified robust training free). Extensive experiments show that our approach is scalable, efficient, and consistently yields better certified robustness across multiple datasets and perturbation radii than prior Lipschitz networks.

It is well-known that standard neural networks, even with a high classification accuracy, are vulnerable to small $\ell_\infty$-norm bounded adversarial perturbations. Although many attempts have been made, most previous works either can only provide empirical verification of the defense to a particular attack method, or can only develop a certified guarantee of the model robustness in limited scenarios. In this paper, we seek for a new approach to develop a theoretically principled neural network that inherently resists $\ell_\infty$ perturbations. In particular, we design a novel neuron that uses $\ell_\infty$-distance as its basic operation (which we call $\ell_\infty$-dist neuron), and show that any neural network constructed with $\ell_\infty$-dist neurons (called $\ell_{\infty}$-dist net) is naturally a 1-Lipschitz function with respect to $\ell_\infty$-norm. This directly provides a rigorous guarantee of the certified robustness based on the margin of prediction outputs. We then prove that such networks have enough expressive power to approximate any 1-Lipschitz function with robust generalization guarantee. We further provide a holistic training strategy that can greatly alleviate optimization difficulties. Experimental results show that using $\ell_{\infty}$-dist nets as basic building blocks, we consistently achieve state-of-the-art performance on commonly used datasets: 93.09% certified accuracy on MNIST ($\epsilon=0.3$), 35.42% on CIFAR-10 ($\epsilon=8/255$) and 16.31% on TinyImageNet ($\epsilon=1/255$).

Distributionally robust optimization (DRO) is a widely-used approach to learn models that are robust against distribution shift. Compared with the standard optimization setting, the objective function in DRO is more difficult to optimize, and most of the existing theoretical results make strong assumptions on the loss function. In this work we bridge the gap by studying DRO algorithms for general smooth non-convex losses. By carefully exploiting the specific form of the DRO objective, we are able to provide non-asymptotic convergence guarantees even though the objective function is possibly non-convex, non-smooth and has unbounded gradient noise. In particular, we prove that a special algorithm called the mini-batch normalized gradient descent with momentum, can find an $\epsilon$-first-order stationary point within $\mathcal O(\epsilon^{-4})$ gradient complexity. We also discuss the conditional value-at-risk (CVaR) setting, where we propose a penalized DRO objective based on a smoothed version of the CVaR that allows us to obtain a similar convergence guarantee. We finally verify our theoretical results in a number of tasks and find that the proposed algorithm can consistently achieve prominent acceleration.

Gradient clipping is commonly used in training deep neural networks partly due to its practicability in relieving the exploding gradient problem. Recently, \citet{zhang2019gradient} show that clipped (stochastic) Gradient Descent (GD) converges faster than vanilla GD via introducing a new assumption called $(L_0, L_1)$-smoothness, which characterizes the violent fluctuation of gradients typically encountered in deep neural networks. However, their iteration complexities on the problem-dependent parameters are rather pessimistic, and theoretical justification of clipping combined with other crucial techniques, e.g. momentum acceleration, are still lacking. In this paper, we bridge the gap by presenting a general framework to study the clipping algorithms, which also takes momentum methods into consideration.We provide convergence analysis of the framework in both deterministic and stochastic setting, and demonstrate the tightness of our results by comparing them with existing lower bounds. Our results imply that the efficiency of clipping methods will not degenerate even in highly non-smooth regions of the landscape. Experiments confirm the superiority of clipping-based methods in deep learning tasks.