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Recent progress in Large Language Models (LLMs) has drawn attention to their potential for accelerating drug discovery. However, a central problem remains: translating theoretical ideas into robust implementations in the highly specialized…

机器学习 · 计算机科学 2025-03-06 Sizhe Liu , Yizhou Lu , Siyu Chen , Xiyang Hu , Jieyu Zhao , Yingzhou Lu , Yue Zhao

The rapid advancement of artificial intelligence, particularly autonomous agentic systems based on Large Language Models (LLMs), presents new opportunities to accelerate drug discovery by improving in-silico modeling and reducing dependence…

Artificial intelligence (AI) agents are emerging as transformative tools in drug discovery, with the ability to autonomously reason, act, and learn through complicated research workflows. Building on large language models (LLMs) coupled…

Advancements in large language models (LLMs) allow them to address diverse questions using human-like interfaces. Still, limitations in their training prevent them from answering accurately in scenarios that could benefit from multiple…

人工智能 · 计算机科学 2025-04-09 Yoshitaka Inoue , Tianci Song , Xinling Wang , Augustin Luna , Tianfan Fu

The literature has witnessed an emerging interest in AI agents for automated assessment of scientific papers. Existing benchmarks focus primarily on the computational aspect of this task, testing agents' ability to reproduce or replicate…

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…

机器学习 · 计算机科学 2025-08-06 Atabey Ünlü , Phil Rohr , Ahmet Celebi

Bio-pharmaceutical innovation has shifted: many new drug assets now originate outside the United States and are disclosed primarily via regional, non-English channels. Recent data suggests over 85% of patent filings originate outside the…

Advancements in retrieving accessible information have evolved faster in the last few years compared to the decades since the internet's creation. Search engines, like Google, have been the number one way to find relevant data. They have…

信息检索 · 计算机科学 2025-03-28 Karanbir Singh , William Ngu

AI agents could accelerate scientific discovery by automating hypothesis formation, experiment design, coding, execution, and analysis, yet existing benchmarks probe narrow skills in simplified settings. To address this gap, we introduce…

Artificial Intelligence (AI) technology has emerged as a transformative force in financial analysis and the finance industry, though significant questions remain about the full capabilities of Large Language Model (LLM) agents in this…

计算工程、金融与科学 · 计算机科学 2025-08-05 Antoine Bigeard , Langston Nashold , Rayan Krishnan , Shirley Wu

The discovery of novel small molecule drugs remains a critical scientific challenge with far-reaching implications for treating diseases and advancing human health. Traditional drug development--especially for small molecule…

生物大分子 · 定量生物学 2025-04-01 Bowen Gao , Yanwen Huang , Yiqiao Liu , Wenxuan Xie , Wei-Ying Ma , Ya-Qin Zhang , Yanyan Lan

Due to the powerful capabilities demonstrated by large language model (LLM), there has been a recent surge in efforts to integrate them with AI agents to enhance their performance. In this paper, we have explored the core differences and…

计算与语言 · 计算机科学 2023-09-27 Pengyu Zhao , Zijian Jin , Ning Cheng

LLM-based agents represent a paradigm shift in AI, enabling autonomous systems to plan, reason, and use tools while interacting with dynamic environments. This paper provides the first comprehensive survey of evaluation methods for these…

人工智能 · 计算机科学 2026-04-24 Asaf Yehudai , Lilach Eden , Alan Li , Guy Uziel , Yilun Zhao , Roy Bar-Haim , Arman Cohan , Michal Shmueli-Scheuer

Large Language Models (LLMs), such as OpenAI-o1 and DeepSeek-R1, have demonstrated strong reasoning capabilities. To further enhance LLM capabilities, recent agentic systems, such as Deep Research, incorporate web interactions into LLM…

人工智能 · 计算机科学 2025-10-21 Song Bian , Minghao Yan , Anand Jayarajan , Gennady Pekhimenko , Shivaram Venkataraman

LLM-based agents have emerged as transformative tools capable of executing complex tasks through iterative planning and action, achieving significant advancements in understanding and addressing user needs. Yet, their effectiveness remains…

人机交互 · 计算机科学 2025-08-26 Mithat Can Ozgun , Jiahuan Pei , Koen Hindriks , Lucia Donatelli , Qingzhi Liu , Junxiao Wang

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…

人工智能 · 计算机科学 2024-11-11 Honghao Shi , Longkai Cheng , Wenli Wu , Yuhang Wang , Xuan Liu , Shaokai Nie , Weixv Wang , Xuebin Min , Chunlei Men , Yonghua Lin

Large language models (LLMs) integrated with autonomous agents hold significant potential for advancing scientific discovery through automated reasoning and task execution. However, applying LLM agents to drug discovery is still constrained…

人工智能 · 计算机科学 2025-07-29 Kun Li , Zhennan Wu , Shoupeng Wang , Jia Wu , Shirui Pan , Wenbin Hu

Deep Research Agents are a prominent category of LLM-based agents. By autonomously orchestrating multistep web exploration, targeted retrieval, and higher-order synthesis, they transform vast amounts of online information into…

计算与语言 · 计算机科学 2025-06-16 Mingxuan Du , Benfeng Xu , Chiwei Zhu , Xiaorui Wang , Zhendong Mao

We introduce a novel large language model (LLM)-driven agent framework, which iteratively refines queries and filters contextual evidence by leveraging dynamically evolving knowledge. A defining feature of the system is its decoupling of…

人工智能 · 计算机科学 2025-04-02 Seyoung Song

This paper introduces a Large Language Model (LLM)-based multi-agent framework designed to enhance anomaly detection within financial market data, tackling the longstanding challenge of manually verifying system-generated anomaly alerts.…

风险管理 · 定量金融 2024-04-01 Taejin Park
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