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Large Language Models (LLMs) have the potential to accelerate small molecule drug design due to their ability to reason about information from diverse sources and formats. However, their practical utility remains unclear due to the lack of…

Large Language Models have shown tremendous performance on a large variety of natural language processing tasks, ranging from text comprehension to common sense reasoning. However, the mechanisms responsible for this success remain opaque,…

Generative machine learning models for exploring chemical space have shown immense promise, but many molecules they generate are too difficult to synthesize, making them impractical for further investigation or development. In this work, we…

Large language models (LLMs) have shown promising potential in scientific research, enabling tasks ranging from knowledge retrieval to property prediction. Existing science benchmarks mainly focus on perceptual or knowledge-based tasks,…

Large language models (LLMs) have demonstrated broad utility across molecular domains, spanning drug discovery and materials design. Analyzing LLMs' latent representations is crucial for elucidating their underlying mechanisms, improving…

Large language models (LLMs) typically enhance their performance through either the retrieval of semantically similar information or the improvement of their reasoning capabilities. However, a significant challenge remains in effectively…

The performance of Large language models (LLMs) across a broad range of domains has been impressive but have been critiqued as not being able to reason about their process and conclusions derived. This is to explain the conclusions draw,…

Large Language Models (LLMs) are increasingly used for accessing information on the web. Their truthfulness and factuality are thus of great interest. To help users make the right decisions about the information they get, LLMs should not…

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…

The rapid growth of biomedical knowledge has outpaced our ability to efficiently extract insights and generate novel hypotheses. Large language models (LLMs) have emerged as a promising tool to revolutionize knowledge interaction and…

As the application of large language models in various fields continues to expand, materials science also ushers in opportunities for AI-driven innovation. The traditional way of relying on manual search for materials science-related…

Reasoning is a fundamental aspect of human intelligence that plays a crucial role in activities such as problem solving, decision making, and critical thinking. In recent years, large language models (LLMs) have made significant progress in…

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…

Logical reasoning consistently plays a fundamental and significant role in the domains of knowledge engineering and artificial intelligence. Recently, Large Language Models (LLMs) have emerged as a noteworthy innovation in natural language…

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…

As a core cognitive skill that enables the transferability of information across domains, analogical reasoning has been extensively studied for both humans and computational models. However, while cognitive theories of analogy often focus…

Large Language Models (LLMs) have emerged as powerful tools in various research domains. This article examines their potential through a literature review and firsthand experimentation. While LLMs offer benefits like cost-effectiveness and…

Upgrades to advanced scientific user facilities such as next-generation x-ray light sources, nanoscience centers, and neutron facilities are revolutionizing our understanding of materials across the spectrum of the physical sciences, from…

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…

Large Language Models (LLMs), such as ChatGPT, have taken the world by storm and have passed certain forms of the Turing test. However, LLMs are not limited to human language and analyze sequential data, such as DNA, protein, and gene…