Enhancing Cluster Resilience: LLM-agent Based Autonomous Intelligent Cluster Diagnosis System and Evaluation Framework

Recent advancements in Large Language Models (LLMs) and related technologies such as Retrieval-Augmented Generation (RAG) and Diagram of Thought (DoT) have enabled the creation of autonomous intelligent systems capable of performing cluster diagnostics and troubleshooting. By integrating these technologies with self-play methodologies, we have developed an LLM-agent system designed to autonomously diagnose and resolve issues within AI clusters. Our innovations include a knowledge base tailored for cluster diagnostics, enhanced LLM algorithms, practical deployment strategies for agents, and a benchmark specifically designed for evaluating LLM capabilities in this domain. Through extensive experimentation across multiple dimensions, we have demonstrated the superiority of our system in addressing the challenges faced in cluster diagnostics, particularly in detecting and rectifying performance issues more efficiently and accurately than traditional methods.

Identifying Influential nodes in Brain Networks via Self-Supervised Graph-Transformer

Studying influential nodes (I-nodes) in brain networks is of great significance in the field of brain imaging. Most existing studies consider brain connectivity hubs as I-nodes. However, this approach relies heavily on prior knowledge from graph theory, which may overlook the intrinsic characteristics of the brain network, especially when its architecture is not fully understood. In contrast, self-supervised deep learning can learn meaningful representations directly from the data. This approach enables the exploration of I-nodes for brain networks, which is also lacking in current studies. This paper proposes a Self-Supervised Graph Reconstruction framework based on Graph-Transformer (SSGR-GT) to identify I-nodes, which has three main characteristics. First, as a self-supervised model, SSGR-GT extracts the importance of brain nodes to the reconstruction. Second, SSGR-GT uses Graph-Transformer, which is well-suited for extracting features from brain graphs, combining both local and global characteristics. Third, multimodal analysis of I-nodes uses graph-based fusion technology, combining functional and structural brain information. The I-nodes we obtained are distributed in critical areas such as the superior frontal lobe, lateral parietal lobe, and lateral occipital lobe, with a total of 56 identified across different experiments. These I-nodes are involved in more brain networks than other regions, have longer fiber connections, and occupy more central positions in structural connectivity. They also exhibit strong connectivity and high node efficiency in both functional and structural networks. Furthermore, there is a significant overlap between the I-nodes and both the structural and functional rich-club. These findings enhance our understanding of the I-nodes within the brain network, and provide new insights for future research in further understanding the brain working mechanisms.

Gradient Diffusion: A Perturbation-Resilient Gradient Leakage Attack

Recent years have witnessed the vulnerability of Federated Learning (FL) against gradient leakage attacks, where the private training data can be recovered from the exchanged gradients, making gradient protection a critical issue for the FL training process. Existing solutions often resort to perturbation-based mechanisms, such as differential privacy, where each participating client injects a specific amount of noise into local gradients before aggregating to the server, and the global distribution variation finally conceals the gradient privacy. However, perturbation is not always the panacea for gradient protection since the robustness heavily relies on the injected noise. This intuition raises an interesting question: \textit{is it possible to deactivate existing protection mechanisms by removing the perturbation inside the gradients?} In this paper, we present the answer: \textit{yes} and propose the Perturbation-resilient Gradient Leakage Attack (PGLA), the first attempt to recover the perturbed gradients, without additional access to the original model structure or third-party data. Specifically, we leverage the inherent diffusion property of gradient perturbation protection and construct a novel diffusion-based denoising model to implement PGLA. Our insight is that capturing the disturbance level of perturbation during the diffusion reverse process can release the gradient denoising capability, which promotes the diffusion model to generate approximate gradients as the original clean version through adaptive sampling steps. Extensive experiments demonstrate that PGLA effectively recovers the protected gradients and exposes the FL training process to the threat of gradient leakage, achieving the best quality in gradient denoising and data recovery compared to existing models. We hope to arouse public attention on PGLA and its defense.

ZeroDDI: A Zero-Shot Drug-Drug Interaction Event Prediction Method with Semantic Enhanced Learning and Dual-Modal Uniform Alignment

Drug-drug interactions (DDIs) can result in various pharmacological changes, which can be categorized into different classes known as DDI events (DDIEs). In recent years, previously unobserved/unseen DDIEs have been emerging, posing a new classification task when unseen classes have no labelled instances in the training stage, which is formulated as a zero-shot DDIE prediction (ZS-DDIE) task. However, existing computational methods are not directly applicable to ZS-DDIE, which has two primary challenges: obtaining suitable DDIE representations and handling the class imbalance issue. To overcome these challenges, we propose a novel method named ZeroDDI for the ZS-DDIE task. Specifically, we design a biological semantic enhanced DDIE representation learning module, which emphasizes the key biological semantics and distills discriminative molecular substructure-related semantics for DDIE representation learning. Furthermore, we propose a dual-modal uniform alignment strategy to distribute drug pair representations and DDIE semantic representations uniformly in a unit sphere and align the matched ones, which can mitigate the issue of class imbalance. Extensive experiments showed that ZeroDDI surpasses the baselines and indicate that it is a promising tool for detecting unseen DDIEs. Our code has been released in https://github.com/wzy-Sarah/ZeroDDI.

Advancing Generalized Transfer Attack with Initialization Derived Bilevel Optimization and Dynamic Sequence Truncation

Transfer attacks generate significant interest for real-world black-box applications by crafting transferable adversarial examples through surrogate models. Whereas, existing works essentially directly optimize the single-level objective w.r.t. the surrogate model, which always leads to poor interpretability of attack mechanism and limited generalization performance over unknown victim models. In this work, we propose the \textbf{B}il\textbf{E}vel \textbf{T}ransfer \textbf{A}ttac\textbf{K} (BETAK) framework by establishing an initialization derived bilevel optimization paradigm, which explicitly reformulates the nested constraint relationship between the Upper-Level (UL) pseudo-victim attacker and the Lower-Level (LL) surrogate attacker. Algorithmically, we introduce the Hyper Gradient Response (HGR) estimation as an effective feedback for the transferability over pseudo-victim attackers, and propose the Dynamic Sequence Truncation (DST) technique to dynamically adjust the back-propagation path for HGR and reduce computational overhead simultaneously. Meanwhile, we conduct detailed algorithmic analysis and provide convergence guarantee to support non-convexity of the LL surrogate attacker. Extensive evaluations demonstrate substantial improvement of BETAK (e.g., $\mathbf{53.41}$\% increase of attack success rates against IncRes-v$2_{ens}$) against different victims and defense methods in targeted and untargeted attack scenarios. The source code is available at https://github.com/callous-youth/BETAK.

Chem-FINESE: Validating Fine-Grained Few-shot Entity Extraction through Text Reconstruction

Fine-grained few-shot entity extraction in the chemical domain faces two unique challenges. First, compared with entity extraction tasks in the general domain, sentences from chemical papers usually contain more entities. Moreover, entity extraction models usually have difficulty extracting entities of long-tailed types. In this paper, we propose Chem-FINESE, a novel sequence-to-sequence (seq2seq) based few-shot entity extraction approach, to address these two challenges. Our Chem-FINESE has two components: a seq2seq entity extractor to extract named entities from the input sentence and a seq2seq self-validation module to reconstruct the original input sentence from extracted entities. Inspired by the fact that a good entity extraction system needs to extract entities faithfully, our new self-validation module leverages entity extraction results to reconstruct the original input sentence. Besides, we design a new contrastive loss to reduce excessive copying during the extraction process. Finally, we release ChemNER+, a new fine-grained chemical entity extraction dataset that is annotated by domain experts with the ChemNER schema. Experiments in few-shot settings with both ChemNER+ and CHEMET datasets show that our newly proposed framework has contributed up to 8.26% and 6.84% absolute F1-score gains respectively.

Large Language Models for Robotics: Opportunities, Challenges, and Perspectives

Large language models (LLMs) have undergone significant expansion and have been increasingly integrated across various domains. Notably, in the realm of robot task planning, LLMs harness their advanced reasoning and language comprehension capabilities to formulate precise and efficient action plans based on natural language instructions. However, for embodied tasks, where robots interact with complex environments, text-only LLMs often face challenges due to a lack of compatibility with robotic visual perception. This study provides a comprehensive overview of the emerging integration of LLMs and multimodal LLMs into various robotic tasks. Additionally, we propose a framework that utilizes multimodal GPT-4V to enhance embodied task planning through the combination of natural language instructions and robot visual perceptions. Our results, based on diverse datasets, indicate that GPT-4V effectively enhances robot performance in embodied tasks. This extensive survey and evaluation of LLMs and multimodal LLMs across a variety of robotic tasks enriches the understanding of LLM-centric embodied intelligence and provides forward-looking insights toward bridging the gap in Human-Robot-Environment interaction.

A Multi-Modal Contrastive Diffusion Model for Therapeutic Peptide Generation

Therapeutic peptides represent a unique class of pharmaceutical agents crucial for the treatment of human diseases. Recently, deep generative models have exhibited remarkable potential for generating therapeutic peptides, but they only utilize sequence or structure information alone, which hinders the performance in generation. In this study, we propose a Multi-Modal Contrastive Diffusion model (MMCD), fusing both sequence and structure modalities in a diffusion framework to co-generate novel peptide sequences and structures. Specifically, MMCD constructs the sequence-modal and structure-modal diffusion models, respectively, and devises a multi-modal contrastive learning strategy with intercontrastive and intra-contrastive in each diffusion timestep, aiming to capture the consistency between two modalities and boost model performance. The inter-contrastive aligns sequences and structures of peptides by maximizing the agreement of their embeddings, while the intra-contrastive differentiates therapeutic and non-therapeutic peptides by maximizing the disagreement of their sequence/structure embeddings simultaneously. The extensive experiments demonstrate that MMCD performs better than other state-of-theart deep generative methods in generating therapeutic peptides across various metrics, including antimicrobial/anticancer score, diversity, and peptide-docking.

Structured Chemistry Reasoning with Large Language Models

This paper studies the problem of solving complex chemistry problems with large language models (LLMs). Despite the extensive general knowledge in LLMs (such as GPT-4), they struggle with chemistry reasoning that requires faithful grounded reasoning with diverse chemical knowledge and an integrative understanding of chemical interactions. We propose InstructChem, a new structured reasoning approach that substantially boosts the LLMs' chemical reasoning capabilities. InstructChem explicitly decomposes the reasoning into three critical phrases, including chemical formulae generation by LLMs that offers the basis for subsequent grounded reasoning, step-by-step reasoning that makes multi-step derivations with the identified formulae for a preliminary answer, and iterative review-and-refinement that steers LLMs to progressively revise the previous phases for increasing confidence, leading to the final high-confidence answer. We conduct extensive experiments on four different chemistry challenges, including quantum chemistry, quantum mechanics, physical chemistry, and chemistry kinetics. Our approach significantly enhances GPT-4 on chemistry reasoning, yielding an 8% average absolute improvement and a 30% peak improvement. We further use the generated reasoning by GPT-4 to fine-tune smaller LMs (e.g., Vicuna) and observe strong improvement of the smaller LMs. This validates our approach and enables LLMs to generate high-quality reasoning.

Generating HSR Bogie Vibration Signals via Pulse Voltage-Guided Conditional Diffusion Model

Generative Adversarial Networks (GANs) for producing realistic signals, have substantially improved fault diagnosis algorithms in various Internet of Things (IoT) systems. However, challenges such as training instability and dynamical inaccuracy limit their utility in high-speed rail (HSR) bogie fault diagnosis. To address these challenges, we introduce the Pulse Voltage-Guided Conditional Diffusion Model (VGCDM). Unlike traditional implicit GANs, VGCDM adopts a sequential U-Net architecture, facilitating multi-phase denoising diffusion for generation, which bolsters training stability and mitigate convergence issues. VGCDM also incorporates control pulse voltage by cross-attention mechanism to ensure the alignment of vibration with voltage signals, enhancing the Conditional Diffusion Model's progressive controlablity. Consequently, solely straightforward sampling of control voltages, ensuring the efficient transformation from Gaussian Noise to vibration signals. This adaptability remains robust even in scenarios with time-varying speeds. To validate the effectiveness, we conducted two case studies using SQ dataset and high-simulation HSR bogie dataset. The results of our experiments unequivocally confirm that VGCDM outperforms other generative models, achieving the best RSME, PSNR, and FSCS, showing its superiority in conditional HSR bogie vibration signal generation. For access, our code is available at https://github.com/xuanliu2000/VGCDM.