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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…

Large Language Models (LLMs) create exciting possibilities for powerful language processing tools to accelerate research in materials science. While LLMs have great potential to accelerate materials understanding and discovery, they…

Reducing hallucination of Large Language Models (LLMs) is imperative for use in the sciences, where reliability and reproducibility are crucial. However, LLMs inherently lack long-term memory, making it a nontrivial, ad hoc, and inevitably…

Discovering new materials can have significant scientific and technological implications but remains a challenging problem today due to the enormity of the chemical space. Recent advances in machine learning have enabled data-driven methods…

Materials discovery and design are essential for advancing technology across various industries by enabling the development of application-specific materials. Recent research has leveraged Large Language Models (LLMs) to accelerate this…

We propose an instruction-based process for trustworthy data curation in materials science (MatSci-Instruct), which we then apply to finetune a LLaMa-based language model targeted for materials science (HoneyBee). MatSci-Instruct helps…

Existing LLM agents for computational materials science are constrained by pipeline-bounded architectures tied to specific simulation codes and by dependence on manually written tool functions that grow with task scope. We present MatClaw,…

Large Language Models (LLMs) have garnered considerable interest due to their impressive natural language capabilities, which in conjunction with various emergent properties make them versatile tools in workflows ranging from complex code…

The rapid evolution of artificial intelligence, particularly large language models, presents unprecedented opportunities for materials science research. We proposed and developed an AI materials scientist named MatPilot, which has shown…

Large Language Models (LLMs) are reshaping many aspects of materials science and chemistry research, enabling advances in molecular property prediction, materials design, scientific automation, knowledge extraction, and more. Recent…

The emergence of Multimodal Large Language Models (MLLMs) that integrate vision and language modalities has unlocked new potentials for scientific reasoning, outperforming prior benchmarks in both natural language and coding domains.…

Recently, large language models (LLMs) have demonstrated remarkable problem-solving capabilities by autonomously integrating with external tools for collaborative reasoning. However, due to the inherently complex and diverse nature of…

As scientific research becomes increasingly complex, innovative tools are needed to manage vast data, facilitate interdisciplinary collaboration, and accelerate discovery. Large language models (LLMs) are now evolving into LLM-based…

Large Language Model (LLM) agents have shown great potential in addressing real-world data science problems. LLM-driven data science agents promise to automate the entire machine learning pipeline, yet their real-world effectiveness remains…

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…

Materials design often relies on human-generated hypotheses, a process inherently limited by cognitive constraints such as knowledge gaps and limited ability to integrate and extract knowledge implications, particularly when…

Tool use has turned large language models (LLMs) into powerful agents that can perform complex multi-step tasks by dynamically utilising external software components. However, these tools must be implemented in advance by human developers,…

Driven by the rapid advancements of Large Language Models (LLMs), LLM-based agents have emerged as powerful intelligent systems capable of human-like cognition, reasoning, and interaction. These agents are increasingly being deployed across…

People are increasingly turning to large language models (LLMs) for complex information tasks like academic research or planning a move to another city. However, while they often require working in a nonlinear manner -- e.g., to arrange…

Large language models (LLMs) are rapidly transforming materials science. This review examines recent LLM applications across the materials discovery pipeline, focusing on three key areas: mining scientific literature , predictive modelling,…