相关论文: Materials Informatics Transformer: A Language Mode…

Deep learning methods for material property prediction have been widely explored to advance materials discovery. However, the prevailing pre-train then fine-tune paradigm often fails to address the inherent diversity and disparity of…

The adoption of machine learning in materials science has rapidly transformed materials property prediction. Hurdles limiting full capitalization of recent advancements in machine learning include the limited development of methods to learn…

Machine learning practitioners often face significant challenges in formally integrating their prior knowledge and beliefs into predictive models, limiting the potential for nuanced and context-aware analyses. Moreover, the expertise needed…

The enormous structural and chemical diversity of metal-organic frameworks (MOFs) forces researchers to actively use simulation techniques on an equal footing with experiments. MOFs are widely known for outstanding adsorption properties, so…

Most existing 3D shape datasets and models focus solely on geometry, overlooking the material properties that determine how objects appear. We introduce a two-stage large language model (LLM) based method for inferring material composition…

Large language models (LLMs) are powerful models that can learn concepts at the inference stage via in-context learning (ICL). While theoretical studies, e.g., \cite{zhang2023trained}, attempt to explain the mechanism of ICL, they assume…

Inverse design of solid-state materials with desired properties represents a formidable challenge in materials science. Although recent generative models have demonstrated potential, their adoption has been hindered by limitations such as…

Recent advancements in Large Language Models (LLMs), particularly those built on Transformer architectures, have significantly broadened the scope of natural language processing (NLP) applications, transcending their initial use in chatbot…

Artificial intelligence is transforming computational materials science, improving the prediction of material properties, and accelerating the discovery of novel materials. Recently, publicly available material data repositories have grown…

Large Language Models (LLMs) create exciting possibilities for powerful language processing tools to accelerate research in materials science. While LLMs have great potential to accelerate materials understanding and discovery, they…

Molecular property prediction is a fundamental task in computational chemistry with critical applications in drug discovery and materials science. While recent works have explored Large Language Models (LLMs) for this task, they primarily…

Motivated by the progress made by large language models (LLMs), we introduce the framework of verbalized machine learning (VML). In contrast to conventional machine learning (ML) models that are typically optimized over a continuous…

The discovery of Metal-Organic Frameworks (MOFs) with application-specific properties remains a central challenge in materials chemistry, owing to the immense size and complexity of their structural design space. Conventional computational…

Accurately identifying the material composition of objects is a critical capability for AI robots powered by large language models (LLMs) to perform context-aware manipulation. Radar technologies offer a promising sensing modality for…

Most conventional recommendation methods (e.g., matrix factorization) represent user profiles as high-dimensional vectors. Unfortunately, these vectors lack interpretability and steerability, and often perform poorly in cold-start settings.…

To retrieve and compare scientific data of simulations and experiments in materials science, data needs to be easily accessible and machine readable to qualify and quantify various materials science phenomena. The recent progress in open…

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)…

While large language models (LLMs) demonstrate impressive capabilities across numerous applications, their robustness remains a critical concern. This paper is motivated by a specific vulnerability: the order sensitivity of LLMs. This…

The real estate market is vital to global economies but suffers from significant information asymmetry. This study examines how Large Language Models (LLMs) can democratize access to real estate insights by generating competitive and…

In this study, we explore the potential of using quantum natural language processing (QNLP) to inverse design metal-organic frameworks (MOFs) with targeted properties. Specifically, by analyzing 450 hypothetical MOF structures consisting of…