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In the field of Artificial (General) Intelligence (AI), the several recent advancements in Natural language processing (NLP) activities relying on Large Language Models (LLMs) have come to encourage the adoption of LLMs as scientific models…

Natural language is expected to be a key medium for various human-machine interactions in the era of large language models. When it comes to the biochemistry field, a series of tasks around molecules (e.g., property prediction, molecule…

Analogical reasoning, the transfer of relational structures across contexts (e.g., planet is to sun as electron is to nucleus), is fundamental to scientific discovery. Yet human insight is often constrained by domain expertise and…

Considering the significance of proteins, computational protein science has always been a critical scientific field, dedicated to revealing knowledge and developing applications within the protein sequence-structure-function paradigm. In…

In recent times, the grandeur of Large Language Models (LLMs) has not only shone in the realm of natural language processing but has also cast its brilliance across a vast array of applications. This remarkable display of LLM capabilities…

Recent advancements in conversational large language models (LLMs), such as ChatGPT, have demonstrated remarkable promise in various domains, including drug discovery. However, existing works mainly focus on investigating the capabilities…

In the past year, there has been a growing trend in applying Large Language Models (LLMs) to the field of medicine, particularly with the advent of advanced language models such as ChatGPT developed by OpenAI. However, there is limited…

Materials discovery and development are critical for addressing global challenges. Yet, the exponential growth in materials science literature comprising vast amounts of textual data has created significant bottlenecks in knowledge…

Recently, Large Language Models (LLMs) have showcased remarkable capabilities in natural language understanding. While demonstrating proficiency in everyday conversations and question-answering situations, these models frequently struggle…

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…

Large-language models (LLMs) such as GPT-4 caught the interest of many scientists. Recent studies suggested that these models could be useful in chemistry and materials science. To explore these possibilities, we organized a hackathon. This…

Large Language Models (LLMs), typified by OpenAI's GPT, have marked a significant advancement in artificial intelligence. Trained on vast amounts of text data, LLMs are capable of understanding and generating human-like text across a…

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 control of complex laboratory instrumentation often requires significant programming expertise, creating a barrier for researchers lacking computational skills. This work explores the potential of large language models (LLMs), such as…

In the real world, a molecule is a 3D geometric structure. Compared to 1D SMILES sequences and 2D molecular graphs, 3D molecules represent the most informative molecular modality. Despite the rapid progress of autoregressive-based language…

Artificial intelligence (AI) has achieved human-level performance in specialized tasks such as Go, image recognition, and protein folding, raising the prospect of an AI singularity-where machines not only match but surpass human reasoning.…

Large Language Models (LLMs) have made significant progress in reasoning, demonstrating their capability to generate human-like responses. This study analyzes the problem-solving capabilities of LLMs in the domain of thermodynamics. A…

ChatGPT and other state-of-the-art large language models (LLMs) are rapidly transforming multiple fields, offering powerful tools for a wide range of applications. These models, commonly trained on vast datasets, exhibit human-like text…

We present a modular framework powered by large language models (LLMs) that automates and streamlines key tasks across the early-stage computational drug discovery pipeline. By combining LLM reasoning with domain-specific tools, the…

Large language models (LLMs), such as ChatGPT/GPT-4, have proven to be powerful tools in promoting the user experience as an AI assistant. The continuous works are proposing multi-modal large language models (MLLM), empowering LLMs with the…