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Equation discovery is aimed at directly extracting physical laws from data and has emerged as a pivotal research domain. Previous methods based on symbolic mathematics have achieved substantial advancements, but often require the design of…

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…

Recent advancements have positioned AI, and particularly Large Language Models (LLMs), as transformative tools for scientific research, capable of addressing complex tasks that require reasoning, problem-solving, and decision-making. Their…

Building effective machine learning (ML) workflows to address complex tasks is a primary focus of the Automatic ML (AutoML) community and a critical step toward achieving artificial general intelligence (AGI). Recently, the integration of…

Large Language Models (LLMs) are becoming widely used to support various workflows across different disciplines, yet their potential in discrete choice modelling remains relatively unexplored. This work examines the potential of LLMs as…

Large language models (LLMs) have revolutionized the field of AI, demonstrating unprecedented capacity across various tasks. However, the inference process for LLMs comes with significant computational costs. In this paper, we propose an…

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…

This research investigates the application of Large Language Models (LLMs) to augment conversational agents in process mining, aiming to tackle its inherent complexity and diverse skill requirements. While LLM advancements present novel…

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…

Food systems are responsible for a third of human-caused greenhouse gas emissions. We investigate what Large Language Models (LLMs) can contribute to reducing the environmental impacts of food production. We define a typology of design and…

Here, we present the outcomes from the second Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry, which engaged participants across global hybrid locations, resulting in 34 team submissions. The…

Large Language Models (LLMs) deliver powerful AI capabilities but face deployment challenges due to high resource costs and latency, whereas Small Language Models (SLMs) offer efficiency and deployability at the cost of reduced performance.…

We use prompt engineering to guide ChatGPT in the automation of text mining of metal-organic frameworks (MOFs) synthesis conditions from diverse formats and styles of the scientific literature. This effectively mitigates ChatGPT's tendency…

Chemical reactivity models are developed to predict chemical reaction outcomes in the form of classification (success/failure) or regression (product yield) tasks. The vast majority of the reported models are trained solely on chemical…

Food consumption and production contribute significantly to global greenhouse gas emissions, making them crucial entry points for mitigating climate change and maintaining a liveable planet. Over the past two decades, food policy…

General purpose Large Language Models (LLM) such as the Generative Pretrained Transformer (GPT) and Large Language Model Meta AI (LLaMA) have attracted much attention in recent years. There is strong evidence that these models can perform…

There is widespread optimism that frontier Large Language Models (LLMs) and LLM-augmented systems have the potential to rapidly accelerate scientific discovery across disciplines. Today, many benchmarks exist to measure LLM knowledge and…

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…

The widespread adoption of large language models (LLMs) such as ChatGPT, Gemini, and DeepSeek has significantly changed how people approach tasks in education, professional work, and creative domains. This paper investigates how the…

Language models are revolutionizing the biochemistry domain, assisting scientists in drug design and chemical synthesis with high efficiency. Yet current approaches struggle between small language models prone to hallucination and limited…