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

Large Language Models (LLMs) have garnered considerable interest due to their impressive natural language capabilities, which in conjunction with various emergent properties make them versatile tools in workflows ranging from complex code…

The emergence of Large Language Models (LLMs) has achieved tremendous success in the field of Natural Language Processing owing to diverse training paradigms that empower LLMs to effectively capture intricate linguistic patterns and…

Large Language Models (LLMs) have been extensively researched and used in both academia and industry since the rise in popularity of the Transformer model, which demonstrates excellent performance in AI. However, the computational demands…

The advent of natural language processing and large language models (LLMs) has revolutionized the extraction of data from unstructured scholarly papers. However, ensuring data trustworthiness remains a significant challenge. In this paper,…

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…

Predictive analysis is a cornerstone of modern decision-making, with applications in various domains. Large Language Models (LLMs) have emerged as powerful tools in enabling nuanced, knowledge-intensive conversations, thus aiding in complex…

Exploring the predictive capabilities of language models in material science is an ongoing interest. This study investigates the application of language model embeddings to enhance material property prediction in materials science. By…

The rapid development of universal machine learning potentials (uMLPs) has enabled efficient, accurate predictions of diverse material properties across broad chemical spaces. While their capability for modeling phonon properties is…

Large language models (LLMs) are rapidly transforming materials science. This review examines recent LLM applications across the materials discovery pipeline, focusing on three key areas: mining scientific literature , predictive modelling,…

Conventional wisdom of materials modelling stipulates that both chemical composition and crystal structure are integral in the prediction of physical properties. However, recent developments challenge this by reporting accurate…

The success of language Transformers is primarily attributed to the pretext task of masked language modeling (MLM), where texts are first tokenized into semantically meaningful pieces. In this work, we study masked image modeling (MIM) and…

This project investigates the capabilities of large language models (LLMs) to determine the difficulty of data visualization literacy test items. We explore whether features derived from item text (question and answer options), the…

Materials discovery and design aim to find compositions and structures with desirable properties over highly complex and diverse physical spaces. Traditional solutions, such as high-throughput simulations or machine learning, often rely on…

Large language models (LLMs) encode rich semantic knowledge that can be useful for supervised learning, but their outputs are unreliable as statistical priors: they may be noisy, misspecified, or hallucinated. Existing LLM-informed learning…

Machine learning is transforming materials discovery by providing rapid predictions of material properties, which enables large-scale screening for target materials. However, such models require training data. While automated data…

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…

Much theoretical work has described the ability of transformers to represent formal languages. However, linking theoretical results to empirical performance is not straightforward due to the complex interplay between the architecture, the…

State-of-the-art neural language models (LMs) represented by Transformers are highly complex. Their use of fixed, deterministic parameter estimates fail to account for model uncertainty and lead to over-fitting and poor generalization when…

Molecular optimization (MO) is a crucial stage in drug discovery in which task-oriented generated molecules are optimized to meet practical industrial requirements. Existing mainstream MO approaches primarily utilize external property…

Over the past decade inter-atomic potentials based on machine-learning (ML) techniques have become an indispensable tool in the atomic-scale modeling of materials. Trained on energies and forces obtained from electronic-structure…