相关论文: Less can be more for predicting properties with la…
The capabilities of large language models (LLMs) have expanded beyond natural language processing to scientific prediction tasks, including molecular property prediction. However, their effectiveness in in-context learning remains…
Large Language Models (LLMs) stand at the forefront of a number of Natural Language Processing (NLP) tasks. Despite the widespread adoption of LLMs in NLP, much of their potential in broader fields remains largely unexplored, and…
Large Language Models (LLMs) are increasingly applied in the fields of mechanical engineering and materials science. As models that establish connections through the interface of language, LLMs can be applied for step-wise reasoning through…
Predicting molecular properties is a critical component of drug discovery. Recent advances in deep learning, particularly Graph Neural Networks (GNNs), have enabled end-to-end learning from molecular structures, reducing reliance on manual…
Large language models (LLMs) have demonstrated rapid progress across a wide array of domains. Owing to the very large number of parameters and training data in LLMs, these models inherently encompass an expansive and comprehensive materials…
Large language models (LLMs) are increasingly being used in materials science. However, little attention has been given to benchmarking and standardized evaluation for LLM-based materials property prediction, which hinders progress. We…
Vector embeddings derived from large language models (LLMs) show promise in capturing latent information from the literature. Interestingly, these can be integrated into material embeddings, potentially useful for data-driven predictions of…
This research focuses on assessing the ability of large language models (LLMs) in representing geometries and their spatial relations. We utilize LLMs including GPT-2 and BERT to encode the well-known text (WKT) format of geometries and…
Geometric ability is a significant challenge for large language models (LLMs) due to the need for advanced spatial comprehension and abstract thinking. Existing datasets primarily evaluate LLMs on their final answers, but they cannot truly…
Due to an exponential increase in published research articles, it is impossible for individual scientists to read all publications, even within their own research field. In this work, we investigate the use of large language models (LLMs)…
Materials characterization is fundamental to acquiring materials information, revealing the processing-microstructure-property relationships that guide material design and optimization. While multimodal large language models (MLLMs) have…
Large language models are increasingly applied to materials science, yet fundamental questions remain about their reliability and knowledge encoding. Evaluating 25 LLMs across four materials science tasks -- over 200 base and fine-tuned…
In this paper, we demonstrate a surprising capability of large language models (LLMs): given only input feature names and a description of a prediction task, they are capable of selecting the most predictive features, with performance…
Large language models (LLMs) represent a new paradigm for processing unstructured data, with applications across an unprecedented range of domains. In this paper, we address, through two arguments, whether the development and application of…
Large Language Models (LLMs) have the potential to revolutionize scientific research, yet their robustness and reliability in domain-specific applications remain insufficiently explored. In this study, we evaluate the performance and…
In the field of chemistry, the objective is to create novel molecules with desired properties, facilitating accurate property predictions for applications such as material design and drug screening. However, existing graph deep learning…
Large language models (LLMs) demonstrate remarkable breadth of knowledge, yet their ability to reason about computational processes remains poorly understood. Closing this gap matters for practitioners who rely on LLMs to guide algorithm…
The vast majority of materials science knowledge exists in unstructured natural language, yet structured data is crucial for innovative and systematic materials design. Traditionally, the field has relied on manual curation and partial…
Large language models (LLMs) excel in many tasks of software engineering, yet progress in leveraging them for vulnerability discovery has stalled in recent years. To understand this phenomenon, we investigate LLMs through the lens of…
Large language models (LLMs) show remarkable capabilities across a variety of tasks. Despite the models only seeing text in training, several recent studies suggest that LLM representations implicitly capture aspects of the underlying…