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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…
Artificial intelligence (AI) has played an increasingly important role in chemical research. However, most models currently used in chemistry are specialist models that require training and tuning for specific tasks. A more generic and…
This paper investigates the potential of AI models, particularly large language models (LLMs), to support knowledge exploration and augment human creativity during ideation. We present "Latent Lab" an interactive tool for discovering…
Computing has long served as a cornerstone of scientific discovery. Recently, a paradigm shift has emerged with the rise of large language models (LLMs), introducing autonomous systems, referred to as agents, that accelerate discovery…
Computational materials science and chemistry span vast knowledge domains and fractured software ecosystems. Although large language models (LLMs) have demonstrated research capabilities, scaling monolithic agents to manage the rigor and…
Large Language Models (LLMs) have transformed numerous domains by providing advanced capabilities in natural language understanding, generation, and reasoning. Despite their groundbreaking applications across industries such as research,…
Artificial intelligence (AI), machine learning, and deep learning have become transformative forces in big data analytics and management, enabling groundbreaking advancements across diverse industries. This article delves into the…
The exponential growth of text-based data in domains such as healthcare, education, and social sciences has outpaced the capacity of traditional qualitative analysis methods, which are time-intensive and prone to subjectivity. Large…
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…
Large language models (LLMs) have shown significant potential to change how we write, communicate, and create, leading to rapid adoption across society. This dissertation examines how individuals and institutions are adapting to and…
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…
The powerful ability to understand, follow, and generate complex language emerging from large language models (LLMs) makes LLM-generated text flood many areas of our daily lives at an incredible speed and is widely accepted by humans. As…
Large Language Models (LLMs) have significantly transformed our daily life and established a new paradigm in natural language processing (NLP). However, the predominant pretraining of LLMs on extensive web-based texts remains insufficient…
Large language models (LLMs) are solidifying their position in the modern world as effective tools for the automatic generation of text. Their use is quickly becoming commonplace in fields such as education, healthcare, and scientific…
Large Language Models (LLMs) have emerged as transformative tools in artificial intelligence (AI), exhibiting remarkable capabilities across diverse tasks such as text generation, reasoning, and decision-making. While their success has…
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.…
Artificial Intelligence (AI), especially AI agents, is increasingly being applied to chemistry, healthcare, and manufacturing to enhance productivity. In this review, we discuss the progress of AI and agentic AI in areas related to, and…
The "AI Scientist" paradigm is transforming scientific research by automating key stages of the research process, from idea generation to scholarly writing. This shift is expected to accelerate discovery and expand the scope of scientific…
To fully expedite AI-powered chemical research, high-quality chemical databases are the foundation. Automatic extraction of chemical information from the literature is essential for constructing reaction databases, but it is currently…
Artificial intelligence (AI) and large language models (LLM) are reshaping science, with most recent advances culminating in fully-automated scientific discovery pipelines. But qualitative research has been left behind. Researchers in…