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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…

Large language models (LLMs) offer new opportunities for interacting with complex software artifacts, such as software models, through natural language. They present especially promising benefits for large software models that are difficult…

Large Language models (LLMs) have emerged as powerful tools for addressing challenges across diverse domains. Notably, recent studies have demonstrated that large language models significantly enhance the efficiency of biomolecular analysis…

The emergence of specialized large language models (LLMs) has shown promise in addressing complex tasks for materials science. Many LLMs, however, often struggle with distinct complexities of material science tasks, such as materials…

Large language model (LLM)-based multi-agent systems (MASs) are a recent but rapidly evolving technology with the potential to transform chemical engineering by decomposing complex workflows into teams of collaborative agents with…

We introduce Agentic Reasoning, a framework that enhances large language model (LLM) reasoning by integrating external tool-using agents. Agentic Reasoning dynamically leverages web search, code execution, and structured memory to address…

The integration of large language models (LLMs) into materials science offers a transformative opportunity to streamline computational workflows, yet current agentic systems remain constrained by rigid, carefully crafted domain-specific…

Large Language Model (LLM) Agents exhibit inherent reasoning abilities through the collaboration of multiple tools. However, during agent inference, existing methods often suffer from (i) locally myopic generation, due to the absence of…

Open-source pre-trained Large Language Models (LLMs) exhibit strong language understanding and generation capabilities, making them highly successful in a variety of tasks. However, when used as agents for dealing with complex problems in…

The deployment of Large Language Models (LLMs) as agentic orchestrators has revolutionized task automation, but the need for privacy-preserving, cost-effective solutions demands on-device inference capabilities. However, local LLMs…

Chemistry plays a crucial role in many domains, such as drug discovery and material science. While large language models (LLMs) such as GPT-4 exhibit remarkable capabilities on natural language processing tasks, existing research indicates…

Large language models (LLMs) are rapidly changing how researchers in materials science and chemistry discover, organize, and act on scientific knowledge. This paper analyzes a broad set of community-developed LLM applications in an effort…

Large language models (LLMs) have emerged as powerful tools for knowledge-intensive tasks across domains. In materials science, to find novel materials for various energy efficient devices for various real-world applications, requires…

Causal discovery is an imperative foundation for decision-making across domains, such as smart health, AI for drug discovery and AIOps. Traditional statistical causal discovery methods, while well-established, predominantly rely on…

Molecular property prediction and generative design via deep learning models has been the subject of intense research given its potential to accelerate development of new, high-performance materials. More recently, these workflows have been…

Discovering novel catalysts requires complex reasoning involving multiple chemical properties and resultant trade-offs, leading to a combinatorial growth in the search space. While large language models (LLM) have demonstrated novel…

The integration of experiment technologies with large language models (LLMs) is transforming scientific research, offering AI capabilities beyond specialized problem-solving to becoming research assistants for human scientists. In power…

With the advent of large language models (LLMs), in both the open source and proprietary domains, attention is turning to how to exploit such artificial intelligence (AI) systems in assisting complex scientific tasks, such as material…

Large Language Models (LLMs) have shown outstanding performance across wide range of downstream tasks. This competency is attributed to their substantial parameter size and pre-training on extensive corpus. Moreover, LLMs have exhibited…

ChatGPT and other state-of-the-art large language models (LLMs) are rapidly transforming multiple fields, offering powerful tools for a wide range of applications. These models, commonly trained on vast datasets, exhibit human-like text…