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Large language models (LLMs) are introducing a paradigm shift in molecular discovery by enabling text-guided interaction with chemical spaces through natural language, symbolic notations, with emerging extensions to incorporate multi-modal…
The evolution of Large Language Models (LLMs) from passive text generators to autonomous, goal-driven systems represents a fundamental shift in artificial intelligence. This chapter examines the emergence of agentic AI systems that…
Computational social experiments, which typically employ agent-based modeling to create testbeds for piloting social experiments, not only provide a computational solution to the major challenges faced by traditional experimental methods,…
In many scientific fields, large language models (LLMs) have revolutionized the way text and other modalities of data (e.g., molecules and proteins) are handled, achieving superior performance in various applications and augmenting the…
This article explores the dynamic influence of computational entities based on multi-agent systems theory (SMA) combined with large language models (LLM), which are characterized by their ability to simulate complex human interactions, as a…
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…
The automation of scientific discovery represents a critical milestone in Artificial Intelligence (AI) research. However, existing agentic systems for science suffer from two fundamental limitations: rigid, pre-programmed workflows that…
The emergence of Large Language Model (LLM) agents enables us to build agent-based intelligent systems that move beyond the role of a "tool" to become genuine collaborators with humans, thereby realizing a novel human-agent collaboration…
As Large Language Models (LLMs) become ubiquitous across various scientific domains, their lack of ability to perform complex tasks like running simulations or to make complex decisions limits their utility. LLM-based agents bridge this gap…
GUIs have long been central to human-computer interaction, providing an intuitive and visually-driven way to access and interact with digital systems. The advent of LLMs, particularly multimodal models, has ushered in a new era of GUI…
The emergence of Large Language Models (LLMs) has reshaped agent systems. Unlike traditional rule-based agents with limited task scope, LLM-powered agents offer greater flexibility, cross-domain reasoning, and natural language interaction.…
Recently, Large Language Models (LLMs) have been applied to scientific equation discovery, leveraging their embedded scientific knowledge for hypothesis generation. However, current methods typically confine LLMs to the role of an equation…
Despite recent advancements in Large Language Models (LLMs), complex Software Engineering (SE) tasks require more collaborative and specialized approaches. This concept paper systematically reviews the emerging paradigm of LLM-based…
Code generation agents powered by large language models (LLMs) are revolutionizing the software development paradigm. Distinct from previous code generation techniques, code generation agents are characterized by three core features. 1)…
Autonomous agents powered by large language models (LLMs) have the potential to significantly enhance human productivity by reasoning, using tools, and executing complex tasks in diverse environments. However, current approaches to…
Large language models (LLMs) have ushered in a new era for processing complex information in various fields, including science. The increasing amount of scientific literature allows these models to acquire and understand scientific…
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…
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…
Large language models (LLMs) serve as an active and promising field of generative artificial intelligence and have demonstrated abilities to perform complex tasks in multiple domains, including mathematical and scientific reasoning. In this…
The cognitive sciences aim to understand intelligence by formalizing underlying operations as computational models. Traditionally, this follows a cycle of discovery where researchers develop paradigms, collect data, and test predefined…