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Related papers: MADD: Multi-Agent Drug Discovery Orchestra

200 papers

Machine learning is rapidly being used in database research to improve the effectiveness of numerous tasks included but not limited to query optimization, workload scheduling, physical design, etc. Currently, the research focus has been on…

Databases · Computer Science 2022-08-08 Chi Zhang , Olga Papaemmanouil , Josiah P. Hanna , Aditya Akella

Agentic systems for drug discovery have demonstrated autonomous synthesis planning, literature mining, and molecular design. We ask how well they generalize. Evaluating six frameworks against 15 task classes drawn from peptide therapeutics,…

Quantitative Methods · Quantitative Biology 2026-02-12 Edward Wijaya

Large Language Models (LLMs) suffer from hallucinations and factual inaccuracies, especially in complex reasoning and fact verification tasks. Multi-Agent Debate (MAD) systems aim to improve answer accuracy by enabling multiple LLM agents…

Computation and Language · Computer Science 2026-01-09 Seyeon Jeong , Yeonjun Choi , JongWook Kim , Beakcheol Jang

In the era of Large Language Models (LLMs), given their remarkable text understanding and generation abilities, there is an unprecedented opportunity to develop new, LLM-based methods for trustworthy medical knowledge synthesis, extraction…

Computation and Language · Computer Science 2024-08-06 Jihye Choi , Nils Palumbo , Prasad Chalasani , Matthew M. Engelhard , Somesh Jha , Anivarya Kumar , David Page

Automated drug discovery offers significant potential for accelerating the development of novel therapeutics by substituting labor-intensive human workflows with machine-driven processes. However, molecules generated by artificial…

Software architecture design is a critical, yet inherently complex and knowledge-intensive phase of software development. It requires deep domain expertise, development experience, architectural knowledge, careful trade-offs among competing…

Software Engineering · Computer Science 2025-07-30 Ruiyin Li , Yiran Zhang , Xiyu Zhou , Peng Liang , Weisong Sun , Jifeng Xuan , Zhi Jin , Yang Liu

Automated machine learning (AutoML) accelerates AI development by automating tasks in the development pipeline, such as optimal model search and hyperparameter tuning. Existing AutoML systems often require technical expertise to set up…

Machine Learning · Computer Science 2025-06-09 Patara Trirat , Wonyong Jeong , Sung Ju Hwang

Large language models (LLMs) have enabled agentic AI systems for scientific discovery, but most approaches remain limited to textbased reasoning without automated experimental verification. We propose MIND, an LLM-driven framework for…

Multiagent Systems · Computer Science 2026-04-16 Geonhee Ahn , Donghyun Lee , Hayoung Doo , Jonggeol Na , Hyunsoo Cho , Sookyung Kim

Large Language Models (LLMs) have exhibited impressive capabilities across diverse application domains. Recent work has explored Multi-LLM Agent Debate (MAD) as a way to enhance performance by enabling multiple LLMs to discuss and refine…

Computation and Language · Computer Science 2026-05-27 Xuhang Chen , Zhifan Song , Deyi Ji , Shuo Gao , Lanyun Zhu

Autonomous Driving Systems (ADSs) are revolutionizing transportation by reducing human intervention, improving operational efficiency, and enhancing safety. Large Language Models (LLMs) have been integrated into ADSs to support high-level…

Multiagent Systems · Computer Science 2025-10-15 Yaozu Wu , Dongyuan Li , Yankai Chen , Renhe Jiang , Henry Peng Zou , Wei-Chieh Huang , Yangning Li , Liancheng Fang , Zhen Wang , Philip S. Yu

Recent developments in artificial intelligence and automation support a new drug design paradigm: autonomous drug design. Under this paradigm, generative models can provide suggestions on thousands of molecules with specific properties, and…

Researchers are investing substantial effort in developing powerful general-purpose agents, wherein Foundation Models are used as modules within agentic systems (e.g. Chain-of-Thought, Self-Reflection, Toolformer). However, the history of…

Artificial Intelligence · Computer Science 2025-03-04 Shengran Hu , Cong Lu , Jeff Clune

Large Language Models (LLMs) have demonstrated impressive performance across diverse domains, yet they still encounter challenges such as insufficient domain-specific knowledge, biases, and hallucinations. This underscores the need for…

Computation and Language · Computer Science 2025-04-07 Hongliu Cao , Ilias Driouich , Robin Singh , Eoin Thomas

Multi-Agent Pathfinding (MAPF) is a core challenge in multi-agent systems. Existing learning-based MAPF methods often struggle with scalability, particularly when addressing complex scenarios that are prone to deadlocks. To address these…

Multiagent Systems · Computer Science 2025-03-04 Seungbae Seo , Junghwan Kim , Minjeong Shin , Bongwon Suh

Multi-agent debate (MAD) has demonstrated the ability to augment collective intelligence by scaling test-time compute and leveraging expertise. Current frameworks for multi-agent debate are often designed towards tool use, lack integrated…

Multiagent Systems · Computer Science 2025-12-16 Jonas Becker , Lars Benedikt Kaesberg , Niklas Bauer , Jan Philip Wahle , Terry Ruas , Bela Gipp

Clinical decision making (CDM) is a complex, dynamic process crucial to healthcare delivery, yet it remains a significant challenge for artificial intelligence systems. While Large Language Model (LLM)-based agents have been tested on…

Computation and Language · Computer Science 2025-10-13 Jie Liu , Wenxuan Wang , Zizhan Ma , Guolin Huang , Yihang SU , Kao-Jung Chang , Wenting Chen , Haoliang Li , Linlin Shen , Michael Lyu

Large Language Models (LLMs) have emerged as powerful tools for accelerating scientific discovery, yet their static knowledge and hallucination issues hinder autonomous research applications. Recent advances integrate LLMs into agentic…

Artificial Intelligence · Computer Science 2025-12-23 Zeyu Xia , Jinzhe Ma , Congjie Zheng , Shufei Zhang , Yuqiang Li , Hang Su , P. Hu , Changshui Zhang , Xingao Gong , Wanli Ouyang , Lei Bai , Dongzhan Zhou , Mao Su

Large language model (LLM)-based multi-agent systems have demonstrated impressive capabilities in handling complex tasks. However, the complexity of agentic behaviors makes these systems difficult to understand. When failures occur,…

Human-Computer Interaction · Computer Science 2026-02-06 Rui Sheng , Yukun Yang , Chuhan Shi , Yanna Lin , Zixin Chen , Huamin Qu , Furui Cheng

In this paper, we describe and benchmark a competitor-discovery component used within an agentic AI system for fast drug asset due diligence. A competitor-discovery AI agent, given an indication, retrieves all drugs comprising the…

Traditional, centralized security tools often miss adaptive, multi-vector attacks. We present the Multi-Agent LLM Cyber Defense Framework (MALCDF), a practical setup where four large language model (LLM) agents-Detection, Intelligence,…

Cryptography and Security · Computer Science 2025-12-18 Arth Bhardwaj , Sia Godika , Yuvam Loonker