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The rapid advancement of Artificial Intelligence has resulted in the advent of Large Language Models (LLMs) with the capacity to produce text that closely resembles human communication. These models have been seamlessly integrated into…

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…

Frontier large language models (LLMs), such as GPT-5, Claude 4.5, Gemini 3, Llama 4, and DeepSeek-R1, represent a transformative class of AI tools capable of revolutionizing various aspects of healthcare by generating human-like responses…

Long-context language models (LCLMs) have the potential to revolutionize our approach to tasks traditionally reliant on external tools like retrieval systems or databases. Leveraging LCLMs' ability to natively ingest and process entire…

Materials discovery and development are critical for addressing global challenges. Yet, the exponential growth in materials science literature comprising vast amounts of textual data has created significant bottlenecks in knowledge…

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…

Large Language Models (LLMs) and causal learning each hold strong potential for clinical decision making (CDM). However, their synergy remains poorly understood, largely due to the lack of systematic benchmarks evaluating their integration…

Scientific workflow systems are increasingly popular for expressing and executing complex data analysis pipelines over large datasets, as they offer reproducibility, dependability, and scalability of analyses by automatic parallelization on…

Large Language Models (LLMs) have demonstrated remarkable capabilities in various reasoning and generation tasks. However, their proficiency in complex causal reasoning, discovery, and estimation remains an area of active development, often…

We introduce Youtu-LLM, a lightweight yet powerful language model that harmonizes high computational efficiency with native agentic intelligence. Unlike typical small models that rely on distillation, Youtu-LLM (1.96B) is pre-trained from…

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…

Large language models (LLMs) have emerged as powerful machine-learning systems capable of handling a myriad of tasks. Tuned versions of these systems have been turned into chatbots that can respond to user queries on a vast diversity of…

This paper deals with improving querying large language models (LLMs). It is well-known that without relevant contextual information, LLMs can provide poor quality responses or tend to hallucinate. Several initiatives have proposed…

The integration of Large Language Models (LLMs) into the drug discovery and development field marks a significant paradigm shift, offering novel methodologies for understanding disease mechanisms, facilitating drug discovery, and optimizing…

Large language models (LLMs) have shown great potential in decision-making due to the vast amount of knowledge stored within the models. However, these pre-trained models are prone to lack reasoning abilities and are difficult to adapt to…

Large language models (LLMs) have achieved remarkable progress in solving various natural language processing tasks due to emergent reasoning abilities. However, LLMs have inherent limitations as they are incapable of accessing up-to-date…

In recent years, groundbreaking advancements in natural language processing have culminated in the emergence of powerful large language models (LLMs), which have showcased remarkable capabilities across a vast array of domains, including…

Goal-oriented de novo molecule design, namely generating molecules with specific property or substructure constraints, is a crucial yet challenging task in drug discovery. Existing methods, such as Bayesian optimization and reinforcement…

Large language model (LLM) agents currently depend on predefined tools or early-stage tool generation, limiting their adaptability and scalability to complex scientific tasks. We introduce CASCADE, a self-evolving agentic framework…

Large Language Models (LLMs) with strong abilities in natural language processing tasks have emerged and have been applied in various kinds of areas such as science, finance and software engineering. However, the capability of LLMs to…