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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…

Large Language Models (LLMs) have demonstrated amazing capabilities in language generation, text comprehension, and knowledge reasoning. While a single powerful model can already handle multiple tasks, relying on a single perspective can…

The burgeoning interest in Multimodal Large Language Models (MLLMs), such as OpenAI's GPT-4V(ision), has significantly impacted both academic and industrial realms. These models enhance Large Language Models (LLMs) with advanced visual…

Large Language Models (LLMs) have shown remarkable capabilities in reasoning, exemplified by the success of OpenAI-o1 and DeepSeek-R1. However, integrating reasoning with external search processes remains challenging, especially for complex…

With the rapid development of large language models (LLMs), various LLM-based works have been widely applied in educational fields. However, most existing LLMs and their benchmarks focus primarily on the knowledge dimension, largely…

The emergence of Large Language Models (LLMs) has fundamentally transformed natural language processing, making them indispensable across domains ranging from conversational systems to scientific exploration. However, their pre-trained…

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…

Recently, multimodal large language models (MLLMs) have achieved significant advancements across various domains, and corresponding evaluation benchmarks have been continuously refined and improved. In this process, benchmarks in the…

Mathematical reasoning serves as a cornerstone for assessing the fundamental cognitive capabilities of human intelligence. In recent times, there has been a notable surge in the development of Large Language Models (LLMs) geared towards the…

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) exhibit remarkable capabilities across diverse tasks, yet aligning them efficiently and effectively with human expectations remains a critical challenge. This thesis advances LLM alignment by introducing novel…

Pretrained large Language Models (LLMs) are able to answer questions that are unlikely to have been encountered during training. However a diversity of potential applications exist in the broad domain of reasoning systems and considerations…

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…

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) 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…

Large Language Models (LLMs) have demonstrated exceptional performance in general knowledge and reasoning tasks across various domains. However, their effectiveness in specialized scientific fields like Chemical and Biological Engineering…

Large Language Models (LLMs) have shown promise in assisting scientific discovery. However, such applications are currently limited by LLMs' deficiencies in understanding intricate scientific concepts, deriving symbolic equations, and…

Large Language Models (LLMs) have demonstrated remarkable abilities in scientific reasoning, yet their reasoning capabilities in materials science remain underexplored. To fill this gap, we introduce MatSciBench, a comprehensive…

Large Language Models (LLMs) demonstrate exceptional reasoning capabilities, often achieving state-of-the-art performance in various tasks. However, their substantial computational and memory demands, due to billions of parameters, hinder…

Large Language Models (LLMs) show great promise as a powerful tool for scientific literature exploration. However, their effectiveness in providing scientifically accurate and comprehensive answers to complex questions within specialized…