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Advances in large language models (LLMs) have recently opened new and promising avenues for small-molecule drug discovery. Yet existing LLM-based approaches for molecular generation often suffer from high rates of invalid and low-quality…

Machine Learning · Computer Science 2026-05-15 Andrew Y. Zhou , Sharvaree Vadgama , Sumanth Varambally , Peter Eckmann , Michael K. Gilson , Rose Yu

Operating LLMs as coordinated multi-agent research systems over multi-hour runs surfaces failure modes that single-shot evaluation cannot: upstream providers throttle without warning, sub-agents drift the task to fit accessible tools,…

Artificial Intelligence · Computer Science 2026-05-26 Sasank Annapureddy

The emergence of agentic reinforcement learning (Agentic RL) marks a paradigm shift from conventional reinforcement learning applied to large language models (LLM RL), reframing LLMs from passive sequence generators into autonomous,…

Recent advances in large language models (LLMs) have enabled a new class of AI agents that automate multiple stages of the data science workflow by integrating planning, tool use, and multimodal reasoning across text, code, tables, and…

Large Language Models (LLMs) have been successful in mathematical reasoning tasks such as formal theorem proving when integrated with interactive proof assistants like Lean. Existing approaches involve training or fine-tuning an LLM on a…

Machine Learning · Computer Science 2025-03-07 Adarsh Kumarappan , Mo Tiwari , Peiyang Song , Robert Joseph George , Chaowei Xiao , Anima Anandkumar

Integrating textual graphs into Large Language Models (LLMs) is promising for complex graph-based QA. However, a key bottleneck is retrieving informative yet compact subgraphs that fit the LLM context. Existing retrievers often struggle,…

Computation and Language · Computer Science 2026-04-23 Ge Chang , Jinbo Su , Jiacheng Liu , Pengfei Yang , Yuhao Shang , Huiwen Zheng , Hongli Ma , Yan Liang , Yuanchun Li , Yunxin Liu

Large Language Models demonstrate strong reasoning and generation abilities, yet their behavior in multi-turn tasks often lacks reliability and verifiability. We present a task completion framework that enables LLM-based agents to act under…

Artificial Intelligence · Computer Science 2025-12-15 Gonca Gürsun

Hallucinations in large language models (LLMs), defined as fluent yet incorrect or incoherent outputs, pose a significant challenge to the automatic generation of educational multiple-choice questions (MCQs). We identified four key…

Computation and Language · Computer Science 2026-01-22 Nicholas X. Wang , Aggelos K. Katsaggelos

The emergence of large language models (LLMs) has significantly advanced the simulation of believable interactive agents. However, the substantial cost on maintaining the prolonged agent interactions poses challenge over the deployment of…

Artificial Intelligence · Computer Science 2024-08-29 Yangbin Yu , Qin Zhang , Junyou Li , Qiang Fu , Deheng Ye

Recent progress in Large Language Models (LLMs) and language agents has demonstrated significant promise for various future applications across multiple disciplines. While traditional approaches to language agents often rely on fixed,…

Computation and Language · Computer Science 2024-06-18 Lukas Vierling , Jie Fu , Kai Chen

A key method for creating Artificial Intelligence (AI) agents is Reinforcement Learning (RL). However, constructing a standalone RL policy that maps perception to action directly encounters severe problems, chief among them being its lack…

Retrieval-Augmented Generation (RAG) enhances Large Language Models (LLMs) by incorporating external, domain-specific data into the generative process. While LLMs are highly capable, they often rely on static, pre-trained datasets, limiting…

Artificial Intelligence · Computer Science 2024-12-10 Aniruddha Salve , Saba Attar , Mahesh Deshmukh , Sayali Shivpuje , Arnab Mitra Utsab

In this paper, we propose a test-time adaptive agent that performs exploratory inference through posterior-guided belief refinement without relying on gradient-based updates or additional training for LLM agent operating under partial…

Artificial Intelligence · Computer Science 2026-01-01 Seohui Bae , Jeonghye Kim , Youngchul Sung , Woohyung Lim

Autonomous agents based on Large Language Models (LLMs) are increasingly being utilized in complex software systems. However, reliability remains a significant challenge due to unpredictable failures such as hallucinations, execution…

Software Engineering · Computer Science 2026-05-11 Cheonsu Jeong , Younggun Shin

We present a simple, sample-efficient algorithm for introducing large but directed learning steps in reinforcement learning (RL), through the use of evolutionary operators. The methodology uses a population of RL agents training with a…

Neural and Evolutionary Computing · Computer Science 2023-05-15 Harshad Khadilkar

Large language models hold promise as scientific assistants, yet existing agents either rely solely on algorithm evolution or on deep research in isolation, both of which face critical limitations. Pure algorithm evolution, as in…

Artificial Intelligence · Computer Science 2025-10-08 Gang Liu , Yihan Zhu , Jie Chen , Meng Jiang

We introduce \emph{Memento-Skills}, a generalist, continually-learnable LLM agent system that functions as an \emph{agent-designing agent}: it autonomously constructs, adapts, and improves task-specific agents through experience. The system…

Language model (LM) agents have gained significant attention for their ability to autonomously complete tasks through interactions with environments, tools, and APIs. LM agents are primarily built with prompt engineering or supervised…

Artificial Intelligence · Computer Science 2025-07-22 Renxi Wang , Rifo Ahmad Genadi , Bilal El Bouardi , Yongxin Wang , Fajri Koto , Zhengzhong Liu , Timothy Baldwin , Haonan Li

Large Language Model (LLM) agents have shown strong results on multi-turn tool-use tasks, yet they operate in isolation during training, failing to leverage experiences accumulated across episodes. Existing experience-augmented methods…

Machine Learning · Computer Science 2026-03-20 Prince Zizhuang Wang , Shuli Jiang

Large Language Models (LLMs) can be seen as compressed knowledge bases, but it remains unclear what knowledge they truly contain and how far their knowledge boundary extends. Existing benchmarks are mostly static and provide limited support…

Machine Learning · Computer Science 2026-05-27 Yuheng Yang , Siqi Zhu , Tao Feng , Ge Liu , Jiaxuan You
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