On the Role of Attention Heads in Large Language Model Safety

Large language models (LLMs) achieve state-of-the-art performance on multiple language tasks, yet their safety guardrails can be circumvented, leading to harmful generations. In light of this, recent research on safety mechanisms has emerged, revealing that when safety representations or component are suppressed, the safety capability of LLMs are compromised. However, existing research tends to overlook the safety impact of multi-head attention mechanisms, despite their crucial role in various model functionalities. Hence, in this paper, we aim to explore the connection between standard attention mechanisms and safety capability to fill this gap in the safety-related mechanistic interpretability. We propose a novel metric which tailored for multi-head attention, the Safety Head ImPortant Score (Ships), to assess the individual heads' contributions to model safety. Based on this, we generalize Ships to the dataset level and further introduce the Safety Attention Head AttRibution Algorithm (Sahara) to attribute the critical safety attention heads inside the model. Our findings show that the special attention head has a significant impact on safety. Ablating a single safety head allows aligned model (e.g., Llama-2-7b-chat) to respond to 16 times more harmful queries, while only modifying 0.006% of the parameters, in contrast to the ~ 5% modification required in previous studies. More importantly, we demonstrate that attention heads primarily function as feature extractors for safety and models fine-tuned from the same base model exhibit overlapping safety heads through comprehensive experiments. Together, our attribution approach and findings provide a novel perspective for unpacking the black box of safety mechanisms within large models.

G-Designer: Architecting Multi-agent Communication Topologies via Graph Neural Networks

Recent advancements in large language model (LLM)-based agents have demonstrated that collective intelligence can significantly surpass the capabilities of individual agents, primarily due to well-crafted inter-agent communication topologies. Despite the diverse and high-performing designs available, practitioners often face confusion when selecting the most effective pipeline for their specific task: \textit{Which topology is the best choice for my task, avoiding unnecessary communication token overhead while ensuring high-quality solution?} In response to this dilemma, we introduce G-Designer, an adaptive, efficient, and robust solution for multi-agent deployment, which dynamically designs task-aware, customized communication topologies. Specifically, G-Designer models the multi-agent system as a multi-agent network, leveraging a variational graph auto-encoder to encode both the nodes (agents) and a task-specific virtual node, and decodes a task-adaptive and high-performing communication topology. Extensive experiments on six benchmarks showcase that G-Designer is: \textbf{(1) high-performing}, achieving superior results on MMLU with accuracy at $84.50\%$ and on HumanEval with pass@1 at $89.90\%$; \textbf{(2) task-adaptive}, architecting communication protocols tailored to task difficulty, reducing token consumption by up to $95.33\%$ on HumanEval; and \textbf{(3) adversarially robust}, defending against agent adversarial attacks with merely $0.3\%$ accuracy drop.

DiffGAD: A Diffusion-based Unsupervised Graph Anomaly Detector

Graph Anomaly Detection (GAD) is crucial for identifying abnormal entities within networks, garnering significant attention across various fields. Traditional unsupervised methods, which decode encoded latent representations of unlabeled data with a reconstruction focus, often fail to capture critical discriminative content, leading to suboptimal anomaly detection. To address these challenges, we present a Diffusion-based Graph Anomaly Detector (DiffGAD). At the heart of DiffGAD is a novel latent space learning paradigm, meticulously designed to enhance its proficiency by guiding it with discriminative content. This innovative approach leverages diffusion sampling to infuse the latent space with discriminative content and introduces a content-preservation mechanism that retains valuable information across different scales, significantly improving its adeptness at identifying anomalies with limited time and space complexity. Our comprehensive evaluation of DiffGAD, conducted on six real-world and large-scale datasets with various metrics, demonstrated its exceptional performance.

Neuron-Level Sequential Editing for Large Language Models

This work explores sequential model editing in large language models (LLMs), a critical task that involves modifying internal knowledge within LLMs continuously through multi-round editing, each incorporating updates or corrections to adjust the model outputs without the need for costly retraining. Existing model editing methods, especially those that alter model parameters, typically focus on single-round editing and often face significant challenges in sequential model editing-most notably issues of model forgetting and failure. To address these challenges, we introduce a new model editing method, namely \textbf{N}euron-level \textbf{S}equential \textbf{E}diting (NSE), tailored for supporting sequential model editing. Specifically, we optimize the target layer's hidden states using the model's original weights to prevent model failure. Furthermore, we iteratively select neurons in multiple layers for editing based on their activation values to mitigate model forgetting. Our empirical experiments demonstrate that NSE significantly outperforms current modifying parameters model editing methods, marking a substantial advancement in the field of sequential model editing. Our code is released on \url{https://github.com/jianghoucheng/NSE}.

Text-guided Diffusion Model for 3D Molecule Generation

The de novo generation of molecules with targeted properties is crucial in biology, chemistry, and drug discovery. Current generative models are limited to using single property values as conditions, struggling with complex customizations described in detailed human language. To address this, we propose the text guidance instead, and introduce TextSMOG, a new Text-guided Small Molecule Generation Approach via 3D Diffusion Model which integrates language and diffusion models for text-guided small molecule generation. This method uses textual conditions to guide molecule generation, enhancing both stability and diversity. Experimental results show TextSMOG's proficiency in capturing and utilizing information from textual descriptions, making it a powerful tool for generating 3D molecular structures in response to complex textual customizations.

AlphaEdit: Null-Space Constrained Knowledge Editing for Language Models

Large language models (LLMs) often exhibit hallucinations due to incorrect or outdated knowledge. Hence, model editing methods have emerged to enable targeted knowledge updates. To achieve this, a prevailing paradigm is the locating-then-editing approach, which first locates influential parameters and then edits them by introducing a perturbation. While effective, current studies have demonstrated that this perturbation inevitably disrupt the originally preserved knowledge within LLMs, especially in sequential editing scenarios. To address this, we introduce AlphaEdit, a novel solution that projects perturbation onto the null space of the preserved knowledge before applying it to the parameters. We theoretically prove that this projection ensures the output of post-edited LLMs remains unchanged when queried about the preserved knowledge, thereby mitigating the issue of disruption. Extensive experiments on various LLMs, including LLaMA3, GPT2-XL, and GPT-J, show that AlphaEdit boosts the performance of most locating-then-editing methods by an average of 36.4% with a single line of additional code for projection solely. Our code is available at: https://github.com/jianghoucheng/AlphaEdit.

Mind Scramble: Unveiling Large Language Model Psychology Via Typoglycemia

Research into the external behaviors and internal mechanisms of large language models (LLMs) has shown promise in addressing complex tasks in the physical world. Studies suggest that powerful LLMs, like GPT-4, are beginning to exhibit human-like cognitive abilities, including planning, reasoning, and reflection. In this paper, we introduce a research line and methodology called LLM Psychology, leveraging human psychology experiments to investigate the cognitive behaviors and mechanisms of LLMs. We migrate the Typoglycemia phenomenon from psychology to explore the "mind" of LLMs. Unlike human brains, which rely on context and word patterns to comprehend scrambled text, LLMs use distinct encoding and decoding processes. Through Typoglycemia experiments at the character, word, and sentence levels, we observe: (I) LLMs demonstrate human-like behaviors on a macro scale, such as lower task accuracy and higher token/time consumption; (II) LLMs exhibit varying robustness to scrambled input, making Typoglycemia a benchmark for model evaluation without new datasets; (III) Different task types have varying impacts, with complex logical tasks (e.g., math) being more challenging in scrambled form; (IV) Each LLM has a unique and consistent "cognitive pattern" across tasks, revealing general mechanisms in its psychology process. We provide an in-depth analysis of hidden layers to explain these phenomena, paving the way for future research in LLM Psychology and deeper interpretability.

StruEdit: Structured Outputs Enable the Fast and Accurate Knowledge Editing for Large Language Models

As the modern tool of choice for question answering, large language models (LLMs) are expected to deliver answers with up-to-date knowledge. To achieve such ideal question-answering systems, locating and then editing outdated knowledge in the natural language outputs is a general target of popular knowledge editing methods. However, this target is challenging, as both identifying which tokens to edit in the reasoning steps and ensuring the coherence of the revised reasoning chain are difficult tasks. We argue that these challenges stem from the unstructured nature of natural language outputs. To address the above challenges, we propose $\textbf{Stru}$ctural $\textbf{Edit}$ing ($\textbf{StruEdit}$), an improved baseline for knowledge editing. We first prompt LLMs to produce structured outputs consisting of reasoning triplets. Then, StruEdit removes any potentially outdated knowledge and efficiently refills the structured outputs with up-to-date information in a single step. Experimental results show that StruEdit consistently delivers the highest accuracy with lowest latency compared with other knowledge editing methods.

The Heterophilic Snowflake Hypothesis: Training and Empowering GNNs for Heterophilic Graphs

Graph Neural Networks (GNNs) have become pivotal tools for a range of graph-based learning tasks. Notably, most current GNN architectures operate under the assumption of homophily, whether explicitly or implicitly. While this underlying assumption is frequently adopted, it is not universally applicable, which can result in potential shortcomings in learning effectiveness. In this paper, \textbf{for the first time}, we transfer the prevailing concept of ``one node one receptive field" to the heterophilic graph. By constructing a proxy label predictor, we enable each node to possess a latent prediction distribution, which assists connected nodes in determining whether they should aggregate their associated neighbors. Ultimately, every node can have its own unique aggregation hop and pattern, much like each snowflake is unique and possesses its own characteristics. Based on observations, we innovatively introduce the Heterophily Snowflake Hypothesis and provide an effective solution to guide and facilitate research on heterophilic graphs and beyond. We conduct comprehensive experiments including (1) main results on 10 graphs with varying heterophily ratios across 10 backbones; (2) scalability on various deep GNN backbones (SGC, JKNet, etc.) across various large number of layers (2,4,6,8,16,32 layers); (3) comparison with conventional snowflake hypothesis; (4) efficiency comparison with existing graph pruning algorithms. Our observations show that our framework acts as a versatile operator for diverse tasks. It can be integrated into various GNN frameworks, boosting performance in-depth and offering an explainable approach to choosing the optimal network depth. The source code is available at \url{https://github.com/bingreeky/HeteroSnoH}.

MolTC: Towards Molecular Relational Modeling In Language Models

Molecular Relational Learning (MRL), aiming to understand interactions between molecular pairs, plays a pivotal role in advancing biochemical research. Recently, the adoption of large language models (LLMs), known for their vast knowledge repositories and advanced logical inference capabilities, has emerged as a promising way for efficient and effective MRL. Despite their potential, these methods predominantly rely on the textual data, thus not fully harnessing the wealth of structural information inherent in molecular graphs. Moreover, the absence of a unified framework exacerbates the issue of information underutilization, as it hinders the sharing of interaction mechanism learned across diverse datasets. To address these challenges, this work proposes a novel LLM-based multi-modal framework for Molecular inTeraction prediction following Chain-of-Thought (CoT) theory, termed MolTC, which effectively integrate graphical information of two molecules in pair. For achieving a unified MRL, MolTC innovatively develops a dynamic parameter-sharing strategy for cross-dataset information sharing. Moreover, to train MolTC efficiently, we introduce a Multi-hierarchical CoT concept to refine its training paradigm, and conduct a comprehensive Molecular Interactive Instructions dataset for the development of biochemical LLMs involving MRL. Our experiments, conducted across various datasets involving over 4,000,000 molecular pairs, exhibit the superiority of our method over current GNN and LLM-based baselines. Code is available at https://github.com/MangoKiller/MolTC.