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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

Pairwise preferences over model responses are widely collected to evaluate and provide feedback to large language models (LLMs). Given two alternative model responses to the same input, a human or AI annotator selects the "better" response.…

Computation and Language · Computer Science 2025-07-24 Arduin Findeis , Floris Weers , Guoli Yin , Ke Ye , Ruoming Pang , Tom Gunter

While Large Language Models (LLMs) have demonstrated significant promise as agents in interactive tasks, their substantial computational requirements and restricted number of calls constrain their practical utility, especially in…

Machine Learning · Computer Science 2024-05-07 Maryam Hashemzadeh , Elias Stengel-Eskin , Sarath Chandar , Marc-Alexandre Cote

Although large language models (LLMs) have advanced rapidly, robust automation of complex software workflows remains an open problem. In long-horizon settings, agents frequently suffer from cascading errors and environmental stochasticity;…

Artificial Intelligence · Computer Science 2026-03-30 Yenchia Feng , Chirag Sharma , Karime Maamari

Large language model agents now act on codebases, browsers, operating systems, calendars, files, and tool ecosystems, but their evaluations often collapse behavior into final task success. AgentAtlas reframes agent evaluation as a…

Artificial Intelligence · Computer Science 2026-05-27 Parsa Mazaheri , Kasra Mazaheri

The proliferation of Large Language Models (LLMs) in recent years has realized many applications in various domains. Being trained with a huge of amount of data coming from various sources, LLMs can be deployed to solve different tasks,…

Software Engineering · Computer Science 2025-03-17 Duc S. H. Nguyen , Bach G. Truong , Phuong T. Nguyen , Juri Di Rocco , Davide Di Ruscio

Large language models (LLMs) are increasingly used as interactive agents, but optimizing them for long-horizon decision making remains difficult because current methods are largely purely reactive, which weakens both exploration and credit…

Computation and Language · Computer Science 2026-05-08 Xiangyuan Xue , Yifan Zhou , Zidong Wang , Shengji Tang , Philip Torr , Wanli Ouyang , Lei Bai , Zhenfei Yin

The popularity of Large Language Models (LLMs) have unleashed a new age ofLanguage Agents for solving a diverse range of tasks. While contemporary frontier LLMs are capable enough to power reasonably good Language agents, the closed-API…

Computation and Language · Computer Science 2024-10-11 Priyanshu Gupta , Shashank Kirtania , Ananya Singha , Sumit Gulwani , Arjun Radhakrishna , Sherry Shi , Gustavo Soares

Large Language Model (LLM) agents show great promise for complex, multi-turn tool-use tasks, but their development is often hampered by the extreme scarcity of high-quality training data. Supervised fine-tuning (SFT) on synthetic data leads…

Artificial Intelligence · Computer Science 2026-02-02 Siyuan Lu , Zechuan Wang , Hongxuan Zhang , Qintong Wu , Leilei Gan , Chenyi Zhuang , Jinjie Gu , Tao Lin

Powerful large language models (LLMs) from different providers have been expensively trained and finetuned to specialize across varying domains. In this work, we introduce a new kind of Conductor model trained with reinforcement learning to…

Machine Learning · Computer Science 2026-05-07 Stefan Nielsen , Edoardo Cetin , Peter Schwendeman , Qi Sun , Jinglue Xu , Yujin Tang

Recent research in language-guided visual navigation has demonstrated a significant demand for the diversity of traversable environments and the quantity of supervision for training generalizable agents. To tackle the common data scarcity…

Computer Vision and Pattern Recognition · Computer Science 2023-08-11 Zun Wang , Jialu Li , Yicong Hong , Yi Wang , Qi Wu , Mohit Bansal , Stephen Gould , Hao Tan , Yu Qiao

Symbolic world models (e.g., PDDL domains or executable simulators) are central to model-based planning, but training LLMs to generate such world models is limited by the lack of large-scale verifiable supervision. Current approaches rely…

Artificial Intelligence · Computer Science 2025-12-30 Mengkang Hu , Bowei Xia , Yuran Wu , Ailing Yu , Yude Zou , Qiguang Chen , Shijian Wang , Jiarui Jin , Kexin Li , Wenxiang Jiao , Yuan Lu , Ping Luo

Large language models are increasingly evaluated as interactive agents, yet standard agent benchmarks conflate two qualitatively distinct sources of success: semantic tool-use and interface-specific interaction pattern memorization. Because…

Machine Learning · Computer Science 2026-02-03 Weizheng Gu , Chengze Li , Zhuohao Yu , Mengyuan Sun , Zhibang Yang , Wei Wang , Hongrui Jia , Shikun Zhang , Wei Ye

Identifying and articulating limitations is essential for transparent and rigorous scientific research. However, zero-shot large language models (LLMs) approach often produce superficial or general limitation statements (e.g., dataset bias…

Computation and Language · Computer Science 2026-03-17 Ibrahim Al Azher , Zhishuai Guo , Hamed Alhoori

Large language models (LLMs) have shown remarkable advancements in enabling language agents to tackle simple tasks. However, applying them for complex, multi-step, long-horizon tasks remains a challenge. Recent work have found success by…

Computation and Language · Computer Science 2025-08-05 Lutfi Eren Erdogan , Nicholas Lee , Sehoon Kim , Suhong Moon , Hiroki Furuta , Gopala Anumanchipalli , Kurt Keutzer , Amir Gholami

LLM agents have begun to find real security vulnerabilities that human auditors and automated fuzzers missed for decades, in source-available targets where the analyst can build and instrument the code. In practice the work is split among…

Cryptography and Security · Computer Science 2026-04-23 Hanzhi Liu , Chaofan Shou , Xiaonan Liu , Hongbo Wen , Yanju Chen , Ryan Jingyang Fang , Yu Feng

Recent advances in multimodal web agents often rely on increased inference-time computation, including rollout search, verifier passes, offline skill discovery, and specialist model stacks. This raises a central question: can a web agent…

Artificial Intelligence · Computer Science 2026-05-27 Yubo Li , Yidi Miao , Yuntian Shen , Yuxin Liu

Recent advances in code agents have enabled automated software development at the project level, supported by large language models (LLMs). However, existing benchmarks for code agent evaluation face two major limitations. First, creating…

Software Engineering · Computer Science 2026-03-24 Lingyue Fu , Bolun Zhang , Hao Guan , Yaoming Zhu , Lin Qiu , Weiwen Liu , Xuezhi Cao , Xunliang Cai , Weinan Zhang , Yong Yu

Autonomous agents, which perceive environments and take actions to achieve goals, have become increasingly feasible with the advancements in large language models (LLMs). However, current powerful agents often depend on sophisticated prompt…

Computation and Language · Computer Science 2025-05-27 Yihan Chen , Benfeng Xu , Xiaorui Wang , Yongdong Zhang , Zhendong Mao

Federated Learning (FL) offers a powerful paradigm for training models on decentralized data, but its promise is often undermined by the immense complexity of designing and deploying robust systems. The need to select, combine, and tune…

Artificial Intelligence · Computer Science 2025-12-22 Haoyuan Li , Mathias Funk , Aaqib Saeed