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LLM agents are rapidly becoming the practical interface for task automation, yet the ecosystem lacks a principled way to choose among an exploding space of deployable configurations. Existing LLM leaderboards and tool/agent benchmarks…

Artificial Intelligence · Computer Science 2026-03-05 Yunxiao Shi , Wujiang Xu , Tingwei Chen , Haoning Shang , Ling Yang , Yunfeng Wan , Zhuo Cao , Xing Zi , Dimitris N. Metaxas , Min Xu

Estimating individualized treatment effects from observational data presents a persistent challenge due to unmeasured confounding and structural bias. Causal Machine Learning (causal ML) methods, such as causal trees and doubly robust…

Machine Learning · Computer Science 2025-08-12 Po-Han Lee , Yu-Cheng Lin , Chan-Tung Ku , Chan Hsu , Pei-Cing Huang , Ping-Hsun Wu , Yihuang Kang

LLM based agents have recently demonstrated strong potential in automating complex tasks, yet accurately predicting startup success remains an open challenge with few benchmarks and tailored frameworks. To address these limitations, we…

Artificial Intelligence · Computer Science 2025-04-22 Xisen Wang , Yigit Ihlamur , Fuat Alican

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

Corpus linguistics has traditionally relied on human researchers to formulate hypotheses, construct queries, and interpret results - a process demanding specialized technical skills and considerable time. We propose Agent-Driven Corpus…

Computation and Language · Computer Science 2026-04-09 Jia Yu , Weiwei Yu , Pengfei Xiao , Fukun Xing

Drug discovery is a complex and resource-intensive process, making early prediction of approval outcomes critical for optimizing research investments. While classical machine learning and deep learning methods have shown promise in drug…

Conventional biomedical research is increasingly labor-intensive due to the exponential growth of scientific literature and datasets. Artificial intelligence (AI), particularly Large Language Models (LLMs), has the potential to…

Multiagent Systems · Computer Science 2025-07-08 Yi Luo , Linghang Shi , Yihao Li , Aobo Zhuang , Yeyun Gong , Ling Liu , Chen Lin

Recent agent-based recommendation frameworks aim to simulate user behaviors by incorporating memory mechanisms and prompting strategies, but they struggle with hallucinating non-existent items and full-catalog ranking. Besides, a largely…

Information Retrieval · Computer Science 2026-02-25 Mingdai Yang , Nurendra Choudhary , Jiangshu Du , Edward W. Huang , Philip S. Yu , Karthik Subbian , Danai Koutra

The recommendation of medication is a vital aspect of intelligent healthcare systems, as it involves prescribing the most suitable drugs based on a patient's specific health needs. Unfortunately, many sophisticated models currently in use…

Information Retrieval · Computer Science 2025-01-28 Qidong Liu , Xian Wu , Xiangyu Zhao , Yuanshao Zhu , Zijian Zhang , Feng Tian , Yefeng Zheng

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…

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…

Artificial Intelligence · Computer Science 2025-04-02 Seyoung Song

Large Language Models (LLMs) promise to accelerate discovery by reasoning across the expanding scientific landscape. Yet, the challenge is no longer access to information but connecting it in meaningful, domain-spanning ways. In materials…

Artificial Intelligence · Computer Science 2026-02-10 Isabella A. Stewart , Tarjei Paule Hage , Yu-Chuan Hsu , Markus J. Buehler

LLM-based agents are rapidly proliferating, yet the infrastructure for discovering, evaluating, and governing them remains fragmented compared to mature ecosystems like software package registries (e.g., npm) and model hubs (e.g., Hugging…

Large language model (LLM) agents have shown remarkable reasoning abilities. However, existing multi-agent frameworks often rely on fixed roles or centralized control, limiting scalability and adaptability in long-horizon reasoning. We…

Artificial Intelligence · Computer Science 2025-10-14 Ruohao Li , Hongjun Liu , Leyi Zhao , Zisu Li , Jiawei Li , Jiajun Jiang , Linning Xu , Chen Zhao , Mingming Fan , Chen Liang

This paper introduces Agent-Based Auto Research, a structured multi-agent framework designed to automate, coordinate, and optimize the full lifecycle of scientific research. Leveraging the capabilities of large language models (LLMs) and…

In this paper, we introduce the AI Search Paradigm, a comprehensive blueprint for next-generation search systems capable of emulating human information processing and decision-making. The paradigm employs a modular architecture of four…

High-dimensional decision-making tasks, such as business partner selection, involve evaluating large candidate pools with heterogeneous numerical, categorical, and textual features. While large language models (LLMs) offer strong in-context…

Multiagent Systems · Computer Science 2025-11-03 Lingyao Li , Haolun Wu , Zhenkun Li , Jiabei Hu , Yu Wang , Xiaoshan Huang , Wenyue Hua , Wenqian Wang

Hypothesis generation is a fundamental step in scientific discovery, yet it is increasingly challenged by information overload and disciplinary fragmentation. Recent advances in Large Language Models (LLMs) have sparked growing interest in…

Large Language Models (LLMs) have extended their impact beyond Natural Language Processing, substantially fostering the development of interdisciplinary research. Recently, various LLM-based agents have been developed to assist scientific…

Recent advancements in medical Large Language Models (LLMs) have showcased their powerful reasoning and diagnostic capabilities. Despite their success, current unified multimodal medical LLMs face limitations in knowledge update costs,…

Computation and Language · Computer Science 2025-06-25 Yucheng Zhou , Lingran Song , Jianbing Shen