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May 1

AIMS-EREA -- A framework for AI-accelerated Innovation of Materials for Sustainability -- for Environmental Remediation and Energy Applications

Many environmental remediation and energy applications (conversion and storage) for sustainability need design and development of green novel materials. Discovery processes of such novel materials are time taking and cumbersome due to large number of possible combinations and permutations of materials structures. Often theoretical studies based on Density Functional Theory (DFT) and other theories, coupled with Simulations are conducted to narrow down sample space of candidate materials, before conducting laboratory-based synthesis and analytical process. With the emergence of artificial intelligence (AI), AI techniques are being tried in this process too to ease out simulation time and cost. However tremendous values of previously published research from various parts of the world are still left as labor-intensive manual effort and discretion of individual researcher and prone to human omissions. AIMS-EREA is our novel framework to blend best of breed of Material Science theory with power of Generative AI to give best impact and smooth and quickest discovery of material for sustainability. This also helps to eliminate the possibility of production of hazardous residues and bye-products of the reactions. AIMS-EREA uses all available resources -- Predictive and Analytical AI on large collection of chemical databases along with automated intelligent assimilation of deep materials knowledge from previously published research works through Generative AI. We demonstrate use of our own novel framework with an example, how this framework can be successfully applied to achieve desired success in development of thermoelectric material for waste heat conversion.

  • 3 authors
·
Nov 18, 2023

From Graphs to Hypergraphs: Hypergraph Projection and its Remediation

We study the implications of the modeling choice to use a graph, instead of a hypergraph, to represent real-world interconnected systems whose constituent relationships are of higher order by nature. Such a modeling choice typically involves an underlying projection process that maps the original hypergraph onto a graph, and is common in graph-based analysis. While hypergraph projection can potentially lead to loss of higher-order relations, there exists very limited studies on the consequences of doing so, as well as its remediation. This work fills this gap by doing two things: (1) we develop analysis based on graph and set theory, showing two ubiquitous patterns of hyperedges that are root to structural information loss in all hypergraph projections; we also quantify the combinatorial impossibility of recovering the lost higher-order structures if no extra help is provided; (2) we still seek to recover the lost higher-order structures in hypergraph projection, and in light of (1)'s findings we propose to relax the problem into a learning-based setting. Under this setting, we develop a learning-based hypergraph reconstruction method based on an important statistic of hyperedge distributions that we find. Our reconstruction method is evaluated on 8 real-world datasets under different settings, and exhibits consistently good performance. We also demonstrate benefits of the reconstructed hypergraphs via use cases of protein rankings and link predictions.

  • 2 authors
·
Jan 16, 2024

The Troubling Emergence of Hallucination in Large Language Models -- An Extensive Definition, Quantification, and Prescriptive Remediations

The recent advancements in Large Language Models (LLMs) have garnered widespread acclaim for their remarkable emerging capabilities. However, the issue of hallucination has parallelly emerged as a by-product, posing significant concerns. While some recent endeavors have been made to identify and mitigate different types of hallucination, there has been a limited emphasis on the nuanced categorization of hallucination and associated mitigation methods. To address this gap, we offer a fine-grained discourse on profiling hallucination based on its degree, orientation, and category, along with offering strategies for alleviation. As such, we define two overarching orientations of hallucination: (i) factual mirage (FM) and (ii) silver lining (SL). To provide a more comprehensive understanding, both orientations are further sub-categorized into intrinsic and extrinsic, with three degrees of severity - (i) mild, (ii) moderate, and (iii) alarming. We also meticulously categorize hallucination into six types: (i) acronym ambiguity, (ii) numeric nuisance, (iii) generated golem, (iv) virtual voice, (v) geographic erratum, and (vi) time wrap. Furthermore, we curate HallucInation eLiciTation (HILT), a publicly available dataset comprising of 75,000 samples generated using 15 contemporary LLMs along with human annotations for the aforementioned categories. Finally, to establish a method for quantifying and to offer a comparative spectrum that allows us to evaluate and rank LLMs based on their vulnerability to producing hallucinations, we propose Hallucination Vulnerability Index (HVI). We firmly believe that HVI holds significant value as a tool for the wider NLP community, with the potential to serve as a rubric in AI-related policy-making. In conclusion, we propose two solution strategies for mitigating hallucinations.

  • 8 authors
·
Oct 7, 2023

Large Language Models Approach Expert Pedagogical Quality in Math Tutoring but Differ in Instructional and Linguistic Profiles

Recent work has explored the use of large language models (LLMs) to generate tutoring responses in mathematics, yet it remains unclear how closely their instructional behavior aligns with expert human practice. We analyze a dataset of math remediation dialogues in which expert tutors, novice tutors, and seven LLMs of varying sizes, comprising both open-weight and commercial models, respond to the same student errors. We examine instructional strategies and linguistic characteristics of tutoring responses, including uptake (restating and revoicing), pressing for accuracy and reasoning, lexical diversity, readability, politeness, and agency. We find that expert tutors produce higher-quality responses than novices, and that larger LLMs generally receive higher pedagogical quality ratings than smaller models, approaching expert performance on average. However, LLMs exhibit systematic differences in their instructional profiles: they underuse discursive strategies characteristic of expert tutors while generating longer, more lexically diverse, and more polite responses. Regression analyses show that pressing for accuracy and reasoning, restating and revoicing, and lexical diversity, are positively associated with perceived pedagogical quality, whereas higher levels of agentic and polite language are negatively associated. These findings highlight the importance of analyzing instructional strategies and linguistic characteristics when evaluating tutoring responses across human tutors and intelligent tutoring systems.

  • 2 authors
·
Dec 23, 2025

A Dual-Loop Agent Framework for Automated Vulnerability Reproduction

Automated vulnerability reproduction from CVE descriptions requires generating executable Proof-of-Concept (PoC) exploits and validating them in target environments. This process is critical in software security research and practice, yet remains time-consuming and demands specialized expertise when performed manually. While LLM agents show promise for automating this task, existing approaches often conflate exploring attack directions with fixing implementation details, which leads to unproductive debugging loops when reproduction fails. To address this, we propose CVE2PoC, an LLM-based dual-loop agent framework following a plan-execute-evaluate paradigm. The Strategic Planner analyzes vulnerability semantics and target code to produce structured attack plans. The Tactical Executor generates PoC code and validates it through progressive verification. The Adaptive Refiner evaluates execution results and routes failures to different loops: the Tactical Loop for code-level refinement, while the Strategic Loop for attack strategy replanning. This dual-loop design enables the framework to escape ineffective debugging by matching remediation to failure type. Evaluation on two benchmarks covering 617 real-world vulnerabilities demonstrates that CVE2PoC achieves 82.9% and 54.3% reproduction success rates on SecBench.js and PatchEval, respectively, outperforming the best baseline by 11.3% and 20.4%. Human evaluation confirms that generated PoCs achieve comparable code quality to human-written exploits in readability and reusability.

  • 5 authors
·
Feb 7

Bridging the Novice-Expert Gap via Models of Decision-Making: A Case Study on Remediating Math Mistakes

Scaling high-quality tutoring remains a major challenge in education. Due to growing demand, many platforms employ novice tutors who, unlike experienced educators, struggle to address student mistakes and thus fail to seize prime learning opportunities. Our work explores the potential of large language models (LLMs) to close the novice-expert knowledge gap in remediating math mistakes. We contribute Bridge, a method that uses cognitive task analysis to translate an expert's latent thought process into a decision-making model for remediation. This involves an expert identifying (A) the student's error, (B) a remediation strategy, and (C) their intention before generating a response. We construct a dataset of 700 real tutoring conversations, annotated by experts with their decisions. We evaluate state-of-the-art LLMs on our dataset and find that the expert's decision-making model is critical for LLMs to close the gap: responses from GPT4 with expert decisions (e.g., "simplify the problem") are +76% more preferred than without. Additionally, context-sensitive decisions are critical to closing pedagogical gaps: random decisions decrease GPT4's response quality by -97% than expert decisions. Our work shows the potential of embedding expert thought processes in LLM generations to enhance their capability to bridge novice-expert knowledge gaps. Our dataset and code can be found at: https://github.com/rosewang2008/bridge.

  • 5 authors
·
Oct 16, 2023

Will It Survive? Deciphering the Fate of AI-Generated Code in Open Source

The integration of AI agents as coding assistants into software development has raised questions about the long-term viability of AI agent-generated code. A prevailing hypothesis within the software engineering community suggests this code is "disposable", meaning it is merged quickly but discarded shortly thereafter. If true, organizations risk shifting maintenance burden from generation to post-deployment remediation. We investigate this hypothesis through survival analysis of 201 open-source projects, tracking over 200,000 code units authored by AI agents versus humans. Contrary to the disposable code narrative, agent-authored code survives significantly longer: at the line level, it exhibits a 15.8 percentage-point lower modification rate and 16% lower hazard of modification (HR = 0.842, p < 0.001). However, modification profiles differ. Agent-authored code shows modestly elevated corrective rates (26.3% vs. 23.0%), while human code shows higher adaptive rates. However, the effect sizes are small (Cramér's V = 0.116), and per-agent variation exceeds the agent-human gap. Turning to prediction, textual features can identify modification-prone code (AUC-ROC = 0.671), but predicting when modifications occur remains challenging (Macro F1 = 0.285), suggesting timing depends on external organizational dynamics. The bottleneck for agent-generated code may not be generation quality, but the organizational practices that govern its long-term evolution.

  • 2 authors
·
Jan 23

MCP Safety Audit: LLMs with the Model Context Protocol Allow Major Security Exploits

To reduce development overhead and enable seamless integration between potential components comprising any given generative AI application, the Model Context Protocol (MCP) (Anthropic, 2024) has recently been released and subsequently widely adopted. The MCP is an open protocol that standardizes API calls to large language models (LLMs), data sources, and agentic tools. By connecting multiple MCP servers, each defined with a set of tools, resources, and prompts, users are able to define automated workflows fully driven by LLMs. However, we show that the current MCP design carries a wide range of security risks for end users. In particular, we demonstrate that industry-leading LLMs may be coerced into using MCP tools to compromise an AI developer's system through various attacks, such as malicious code execution, remote access control, and credential theft. To proactively mitigate these and related attacks, we introduce a safety auditing tool, MCPSafetyScanner, the first agentic tool to assess the security of an arbitrary MCP server. MCPScanner uses several agents to (a) automatically determine adversarial samples given an MCP server's tools and resources; (b) search for related vulnerabilities and remediations based on those samples; and (c) generate a security report detailing all findings. Our work highlights serious security issues with general-purpose agentic workflows while also providing a proactive tool to audit MCP server safety and address detected vulnerabilities before deployment. The described MCP server auditing tool, MCPSafetyScanner, is freely available at: https://github.com/johnhalloran321/mcpSafetyScanner

  • 2 authors
·
Apr 2, 2025 2

Multi-Agent Collaborative Framework for Intelligent IT Operations: An AOI System with Context-Aware Compression and Dynamic Task Scheduling

The proliferation of cloud-native architectures, characterized by microservices and dynamic orchestration, has rendered modern IT infrastructures exceedingly complex and volatile. This complexity generates overwhelming volumes of operational data, leading to critical bottlenecks in conventional systems: inefficient information processing, poor task coordination, and loss of contextual continuity during fault diagnosis and remediation. To address these challenges, we propose AOI (AI-Oriented Operations), a novel multi-agent collaborative framework that integrates three specialized agents with an LLM-based Context Compressor. Its core innovations include: (1) a dynamic task scheduling strategy that adaptively prioritizes operations based on real-time system states, and (2) a three-layer memory architecture comprising Working, Episodic, and Semantic layers that optimizes context retention and retrieval. Extensive experiments on both synthetic and real-world benchmarks demonstrate that AOI effectively mitigates information overload, achieving a 72.4% context compression ratio while preserving 92.8% of critical information and significantly enhances operational efficiency, attaining a 94.2% task success rate and reducing the Mean Time to Repair (MTTR) by 34.4% compared to the best baseline. This work presents a paradigm shift towards scalable, adaptive, and context-aware autonomous operations, enabling robust management of next-generation IT infrastructures with minimal human intervention.

  • 3 authors
·
Dec 15, 2025

A Systematic Taxonomy of Security Vulnerabilities in the OpenClaw AI Agent Framework

AI agent frameworks connecting large language model (LLM) reasoning to host execution surfaces--shell, filesystem, containers, and messaging--introduce security challenges structurally distinct from conventional software. We present a systematic taxonomy of 190 advisories filed against OpenClaw, an open-source AI agent runtime, organized by architectural layer and trust-violation type. Vulnerabilities cluster along two orthogonal axes: (1) the system axis, reflecting the architectural layer (exec policy, gateway, channel, sandbox, browser, plugin, agent/prompt); and (2) the attack axis, reflecting adversarial techniques (identity spoofing, policy bypass, cross-layer composition, prompt injection, supply-chain escalation). Patch-differential evidence yields three principal findings. First, three Moderate- or High-severity advisories in the Gateway and Node-Host subsystems compose into a complete unauthenticated remote code execution (RCE) path--spanning delivery, exploitation, and command-and-control--from an LLM tool call to the host process. Second, the exec allowlist, the primary command-filtering mechanism, relies on a closed-world assumption that command identity is recoverable via lexical parsing. This is invalidated by shell line continuation, busybox multiplexing, and GNU option abbreviation. Third, a malicious skill distributed via the plugin channel executed a two-stage dropper within the LLM context, bypassing the exec pipeline and demonstrating that the skill distribution surface lacks runtime policy enforcement. The dominant structural weakness is per-layer trust enforcement rather than unified policy boundaries, making cross-layer attacks resilient to local remediation.

  • 3 authors
·
Mar 28

Breaking the Protocol: Security Analysis of the Model Context Protocol Specification and Prompt Injection Vulnerabilities in Tool-Integrated LLM Agents

The Model Context Protocol (MCP) has emerged as a de facto standard for integrating Large Language Models with external tools, yet no formal security analysis of the protocol specification exists. We present the first rigorous security analysis of MCP's architectural design, identifying three fundamental protocol-level vulnerabilities: (1) absence of capability attestation allowing servers to claim arbitrary permissions, (2) bidirectional sampling without origin authentication enabling server-side prompt injection, and (3) implicit trust propagation in multi-server configurations. We implement MCPBench, a novel framework bridging existing agent security benchmarks to MCP-compliant infrastructure, enabling direct measurement of protocol-specific attack surfaces. Through controlled experiments on 847 attack scenarios across five MCP server implementations, we demonstrate that MCP's architectural choices amplify attack success rates by 23--41\% compared to equivalent non-MCP integrations. We propose MCPSec, a backward-compatible protocol extension adding capability attestation and message authentication, reducing attack success rates from 52.8\% to 12.4\% with median latency overhead of 8.3ms per message. Our findings establish that MCP's security weaknesses are architectural rather than implementation-specific, requiring protocol-level remediation.

  • 2 authors
·
Jan 23

Can LLMs Obfuscate Code? A Systematic Analysis of Large Language Models into Assembly Code Obfuscation

Malware authors often employ code obfuscations to make their malware harder to detect. Existing tools for generating obfuscated code often require access to the original source code (e.g., C++ or Java), and adding new obfuscations is a non-trivial, labor-intensive process. In this study, we ask the following question: Can Large Language Models (LLMs) potentially generate a new obfuscated assembly code? If so, this poses a risk to anti-virus engines and potentially increases the flexibility of attackers to create new obfuscation patterns. We answer this in the affirmative by developing the MetamorphASM benchmark comprising MetamorphASM Dataset (MAD) along with three code obfuscation techniques: dead code, register substitution, and control flow change. The MetamorphASM systematically evaluates the ability of LLMs to generate and analyze obfuscated code using MAD, which contains 328,200 obfuscated assembly code samples. We release this dataset and analyze the success rate of various LLMs (e.g., GPT-3.5/4, GPT-4o-mini, Starcoder, CodeGemma, CodeLlama, CodeT5, and LLaMA 3.1) in generating obfuscated assembly code. The evaluation was performed using established information-theoretic metrics and manual human review to ensure correctness and provide the foundation for researchers to study and develop remediations to this risk. The source code can be found at the following GitHub link: https://github.com/mohammadi-ali/MetamorphASM.

  • 8 authors
·
Dec 20, 2024

Automated Code-centric Software Vulnerability Assessment: How Far Are We? An Empirical Study in C/C++

Background: The C and C++ languages hold significant importance in Software Engineering research because of their widespread use in practice. Numerous studies have utilized Machine Learning (ML) and Deep Learning (DL) techniques to detect software vulnerabilities (SVs) in the source code written in these languages. However, the application of these techniques in function-level SV assessment has been largely unexplored. SV assessment is increasingly crucial as it provides detailed information on the exploitability, impacts, and severity of security defects, thereby aiding in their prioritization and remediation. Aims: We conduct the first empirical study to investigate and compare the performance of ML and DL models, many of which have been used for SV detection, for function-level SV assessment in C/C++. Method: Using 9,993 vulnerable C/C++ functions, we evaluated the performance of six multi-class ML models and five multi-class DL models for the SV assessment at the function level based on the Common Vulnerability Scoring System (CVSS). We further explore multi-task learning, which can leverage common vulnerable code to predict all SV assessment outputs simultaneously in a single model, and compare the effectiveness and efficiency of this model type with those of the original multi-class models. Results: We show that ML has matching or even better performance compared to the multi-class DL models for function-level SV assessment with significantly less training time. Employing multi-task learning allows the DL models to perform significantly better, with an average of 8-22% increase in Matthews Correlation Coefficient (MCC). Conclusions: We distill the practices of using data-driven techniques for function-level SV assessment in C/C++, including the use of multi-task DL to balance efficiency and effectiveness. This can establish a strong foundation for future work in this area.

  • 3 authors
·
Jul 24, 2024