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Drug discovery frequently loses momentum when data, expertise, and tools are scattered, slowing design cycles. To shorten this loop we built a hierarchical, tool using agent framework that automates molecular optimisation. A Principal…

Machine Learning · Computer Science 2025-08-06 Atabey Ünlü , Phil Rohr , Ahmet Celebi

Autonomous agents deployed in regulated domains must produce a verification artifact per consequential output: a record an auditor can re-execute offline, capturing what was claimed, against what source, by whom, when, and how. Production…

Cryptography and Security · Computer Science 2026-05-21 Ravi Kiran Kadaboina

As LLMs are deployed in high-stakes settings, users must judge the correctness of individual responses, often relying on model-generated justifications such as reasoning chains or explanations. Yet, no standard measure exists for whether…

Ad hoc teamwork refers to the problem of enabling an agent to collaborate with teammates without prior coordination. Data-driven methods represent the state of the art in ad hoc teamwork. They use a large labeled dataset of prior…

Artificial Intelligence · Computer Science 2023-06-02 Hasra Dodampegama , Mohan Sridharan

LLM-based agentic systems are rapidly evolving to perform complex autonomous tasks through dynamic tool invocation, stateful memory management, and multi-agent collaboration. However, this semantics-driven execution paradigm creates a…

Artificial Intelligence · Computer Science 2026-05-11 Chaofan Li , Lyuye Zhang , Jintao Zhai , Siyue Feng , Xichun Yang , Huahao Wang , Shihan Dou , Yu Ji , Yutao Hu , Yueming Wu , Yang Liu , Deqing Zou

Autonomous Intelligent Agents are employed in many applications upon which the life and welfare of living beings and vital social functions may depend. Therefore, agents should be trustworthy. A priori certification techniques (i.e.,…

Multiagent Systems · Computer Science 2024-02-13 Stefania Costantini

Large language model (LLM)-based AI agents extend LLM capabilities by enabling access to tools such as data sources, APIs, search engines, code sandboxes, and even other agents. While this empowers agents to perform complex tasks, LLMs may…

Software Engineering · Computer Science 2026-01-14 Aarya Doshi , Yining Hong , Congying Xu , Eunsuk Kang , Alexandros Kapravelos , Christian Kästner

Recently, autonomous agents built on large language models (LLMs) have experienced significant development and are being deployed in real-world applications. These agents can extend the base LLM's capabilities in multiple ways. For example,…

Cryptography and Security · Computer Science 2024-07-31 Boyang Zhang , Yicong Tan , Yun Shen , Ahmed Salem , Michael Backes , Savvas Zannettou , Yang Zhang

Machine reading comprehension (MRC) that requires discrete reasoning involving symbolic operations, e.g., addition, sorting, and counting, is a challenging task. According to this nature, semantic parsing-based methods predict interpretable…

Computation and Language · Computer Science 2022-05-05 Yongwei Zhou , Junwei Bao , Chaoqun Duan , Haipeng Sun , Jiahui Liang , Yifan Wang , Jing Zhao , Youzheng Wu , Xiaodong He , Tiejun Zhao

Reliable benchmarking is critical for advancing Vision-Language-Action (VLA) models, as it reveals their generalization, robustness, and alignment of perception with language-driven manipulation tasks. However, existing benchmarks often…

Computer Vision and Pattern Recognition · Computer Science 2026-02-09 Guodong Wang , Chenkai Zhang , Qingjie Liu , Jinjin Zhang , Jiancheng Cai , Junjie Liu , Xinmin Liu

Autonomous agents powered by large language models introduce a class of execution-layer vulnerabilities -- prompt injection, retrieval poisoning, and uncontrolled tool invocation -- that existing guardrails fail to address systematically.…

Cryptography and Security · Computer Science 2026-03-11 Yuxu Ge

Verifying LLM-generated systems code is hard: bugs are prevalent, formal specifications are missing, and safety contracts are encoded implicitly at call sites rather than enforced at function boundaries. We propose agentic model checking, a…

Software Engineering · Computer Science 2026-05-21 Youcheng Sun , Jiawen Liu , Daniel Kroening , Jason Xue

While most approaches in formal methods address system correctness, ensuring robustness has remained a challenge. In this paper we present and study the logic rLTL which provides a means to formally reason about both correctness and…

Logic in Computer Science · Computer Science 2022-01-20 Tzanis Anevlavis , Matthew Philippe , Daniel Neider , Paulo Tabuada

Autonomous agents powered by foundation models have seen widespread adoption across various real-world applications. However, they remain highly vulnerable to malicious instructions and attacks, which can result in severe consequences such…

Machine Learning · Computer Science 2025-12-01 Zhaorun Chen , Mintong Kang , Bo Li

Causal analysis on relational databases is challenging, as analysis datasets must be repeatedly queried from complex schemas. Recent LLM systems can automate individual steps, but they hardly manage dependencies across analysis stages,…

Databases · Computer Science 2026-03-19 Joanie Hayoun Chung , Sumin Lee , Sungbin Lim

The rapid adoption of Large Language Models (LLMs) in interactive systems has enabled the creation of dynamic, open-ended Role-Playing Agents (RPAs). However, evaluating these agents remains a significant challenge, as standard NLP metrics…

Computation and Language · Computer Science 2026-04-14 Riccardo Rosati , Edoardo Colucci , Massimiliano Bolognini , Adriano Mancini , Paolo Sernani

Black-box adversarial attacks have demonstrated strong potential to compromise machine learning models by iteratively querying the target model or leveraging transferability from a local surrogate model. Recently, such attacks can be…

Machine Learning · Computer Science 2024-09-09 Hanbin Hong , Xinyu Zhang , Binghui Wang , Zhongjie Ba , Yuan Hong

State-of-the-art (SOTA) LLMs have progressed from struggling on proof-based Olympiad problems to solving most of the IMO 2025 problems, with leading systems reportedly handling 5 of 6 problems. Given this progress, we assess how well these…

Activation-based probes have emerged as a promising approach for detecting deceptively aligned AI systems by identifying internal conflict between true and stated goals. We identify a fundamental blind spot: probes fail on coherent…

Machine Learning · Computer Science 2026-03-30 Kristiyan Haralambiev

In the intricate domain of software systems verification, dynamically model checking multifaceted system characteristics remains paramount, yet challenging. This research proposes the advanced observe-based statistical model-checking (OSM)…

Software Engineering · Computer Science 2024-03-05 Anas AlSobeh