相关论文: ChemLLM: A Chemical Large Language Model

The proliferation of Large Language Models (LLMs), such as ChatGPT, has raised concerns about their potential impact on academic integrity, prompting the need for LLM-resistant exam designs. This article investigates the performance of LLMs…

Large Language Model (LLM) is changing the software development paradigm and has gained huge attention from both academia and industry. Researchers and developers collaboratively explore how to leverage the powerful problem-solving ability…

Catalysts are essential for accelerating chemical reactions and enhancing selectivity, which is crucial for the sustainable production of energy, materials, and bioactive compounds. Catalyst discovery is fundamental yet challenging in…

Atomistic simulations are essential tools in chemistry and materials science, accelerating the discovery of novel catalysts, energy storage materials, and pharmaceuticals. However, running these simulations remains challenging due to the…

Large Language Models are increasingly applied in the petroleum industry, highlighting the need for a domain-specific evaluation framework. This study develops a benchmark for LLMs in petroleum engineering, including a three-stage process…

Coverage of ChatGPT-style large language models (LLMs) in the media has focused on their eye-catching achievements, including solving advanced mathematical problems and reaching expert proficiency in medical examinations. But the gradual…

Scientific equation discovery is a fundamental task in the history of scientific progress, enabling the derivation of laws governing natural phenomena. Recently, Large Language Models (LLMs) have gained interest for this task due to their…

Molecular property prediction has gained significant attention due to its transformative potential in multiple scientific disciplines. Conventionally, a molecule graph can be represented either as a graph-structured data or a SMILES text.…

Large language models (LLMs) are in the ascendancy for research in drug discovery, offering unprecedented opportunities to reshape drug research by accelerating hypothesis generation, optimizing candidate prioritization, and enabling more…

In many scientific fields, large language models (LLMs) have revolutionized the way text and other modalities of data (e.g., molecules and proteins) are handled, achieving superior performance in various applications and augmenting the…

Large language models (LLMs) have shown potential in assisting scientific research, yet their ability to discover high-quality research hypotheses remains unexamined due to the lack of a dedicated benchmark. To address this gap, we…

While large language models (LLMs) like ChatGPT have shown impressive capabilities in Natural Language Processing (NLP) tasks, a systematic investigation of their potential in this field remains largely unexplored. This study aims to…

There is a significant potential for coding skills to transition fully to natural language in the future. In this context, large language models (LLMs) have shown impressive natural language processing abilities to generate sophisticated…

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…

The recent advances in neural language models have also been successfully applied to the field of chemistry, offering generative solutions for classical problems in molecular design and synthesis planning. These new methods have the…

Scientific discovery plays a pivotal role in advancing human society, and recent progress in large language models (LLMs) suggests their potential to accelerate this process. However, it remains unclear whether LLMs can autonomously…

For centuries, researchers have sought out ways to connect disparate areas of knowledge. While early scholars (Galileo, da Vinci, etc.) were experts across fields, specialization has taken hold later. With the advent of Artificial…

Large language models (LLMs) are gaining increasing popularity in both academia and industry, owing to their unprecedented performance in various applications. As LLMs continue to play a vital role in both research and daily use, their…

Significant scientific discoveries have driven the progress of human civilisation. The explosion of scientific literature and data has created information barriers across disciplines that have slowed the pace of scientific discovery. Large…

Recent advances in large language models (LLMs) have led to substantial progress in domain-specific applications, particularly within the legal domain. However, general-purpose models such as GPT-4 often struggle with specialized subdomains…