相关论文: Leveraging Large Language Models for enzymatic rea…

As large language models have shown remarkable capabilities in conversing via natural language, the question arises as to how LLMs could potentially assist chemical engineers in research and industry with domain-specific tasks. We generate…

The synthesis of inorganic crystalline materials is essential for modern technology, especially in quantum materials development. However, designing efficient synthesis workflows remains a significant challenge due to the precise…

Large Language Models (LLMs) with strong abilities in natural language processing tasks have emerged and have been applied in various kinds of areas such as science, finance and software engineering. However, the capability of LLMs to…

Large Language Models (LLMs) have revolutionized both general natural language processing and domain-specific applications such as code synthesis, legal reasoning, and finance. However, while prior studies have explored individual model…

Pre-trained Large Language Models (LLMs) have revolutionized text processing, yet adapting Transformer-based neural networks to non-textual scientific modalities typically requires specialized architectures and extensive computational…

Large language models (LLMs) are a class of artificial intelligence models based on deep learning, which have great performance in various tasks, especially in natural language processing (NLP). Large language models typically consist of…

We demonstrate the ability of large language models (LLMs) to perform material and molecular property regression tasks, a significant deviation from the conventional LLM use case. We benchmark the Large Language Model Meta AI (LLaMA) 3 on…

Retrosynthesis, the process of breaking down a target molecule into simpler precursors through a series of valid reactions, stands at the core of organic chemistry and drug development. Although recent machine learning (ML) research has…

Hyperparameter optimization is a crucial problem in Evolutionary Computation. In fact, the values of the hyperparameters directly impact the trajectory taken by the optimization process, and their choice requires extensive reasoning by…

Large language models (LLMs) have emerged as powerful tools in chemistry, significantly impacting molecule design, property prediction, and synthesis optimization. This review highlights LLM capabilities in these domains and their potential…

Unlocking the potential of Large Language Models (LLMs) in data classification represents a promising frontier in natural language processing. In this work, we evaluate the performance of different LLMs in comparison with state-of-the-art…

The use of Large Language Models (LLMs) in mathematical reasoning has become a cornerstone of related research, demonstrating the intelligence of these models and enabling potential practical applications through their advanced performance,…

Pathology reports serve as the definitive record for breast cancer staging, yet their unstructured format impedes large-scale data curation. While Large Language Models (LLMs) offer semantic reasoning, their deployment is often limited by…

This study investigates the efficacy of Large Language Models (LLMs) in causal discovery. Using newly available open-source LLMs, OLMo and BLOOM, which provide access to their pre-training corpora, we investigate how LLMs address causal…

In recent years, Large Language Models (LLMs) have achieved significant success in natural language processing (NLP) and various interdisciplinary areas. However, applying LLMs to chemistry is a complex task that requires specialized domain…

Large language models (LLMs) have become important tools in solving biological problems, offering improvements in accuracy and adaptability over conventional methods. Several benchmarks have been proposed to evaluate the performance of…

Large Language Models (LLMs) achieve impressive performance in a wide range of tasks, even if they are often trained with the only objective of chatting fluently with users. Among other skills, LLMs show emergent abilities in mathematical…

The advent of Large Language Models (LLM) has revolutionized the field of natural language processing, enabling significant progress in various applications. One key area of interest is the construction of Knowledge Bases (KB) using these…

Both encoder-only models (e.g., BERT, RoBERTa) and large language models (LLMs, e.g., Llama3) have been widely used for text classification tasks. However, there is a lack of systematic studies comparing the performance of encoder-based…

Large Language Models (LLMs) exhibit world knowledge and inference capabilities, making them powerful tools for various applications. This paper proposes a feedback loop mechanism that leverages these capabilities to tune Evolution…