相关论文: LLM4Mat-Bench: Benchmarking Large Language Models …

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…

Large language models (LLMs) are increasingly applied to materials science questions, including literature comprehension, property prediction, materials discovery and alloy design. At the same time, a wide range of physics-based…

Accessing the synthesizability of crystal structures is pivotal for advancing the practical application of theoretical material structures designed by machine learning or high-throughput screening. However, a significant gap exists between…

Recently, the remarkable capabilities of large language models (LLMs) have been illustrated across a variety of research domains such as natural language processing, computer vision, and molecular modeling. We extend this paradigm by…

Large language models (LLMs) are increasingly applied to materials science. However, the relationship between prediction accuracy, input representation, and model scale remains unclear, and reliable methods for assessing prediction…

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…

Crystal structure generation is fundamental to materials science, enabling the discovery of novel materials with desired properties. While existing approaches leverage Large Language Models (LLMs) through extensive fine-tuning on materials…

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…

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…

Machine learning has revolutionized polymer science by enabling rapid property prediction and generative design. Large language models (LLMs) offer further opportunities in polymer informatics by simplifying workflows that traditionally…

Large Language Models (LLMs) are reshaping many aspects of materials science and chemistry research, enabling advances in molecular property prediction, materials design, scientific automation, knowledge extraction, and more. Recent…

The integration of artificial intelligence into various domains is rapidly increasing, with Large Language Models (LLMs) becoming more prevalent in numerous applications. This work is included in an overall project which aims to train an…

Large language models (LLMs) have shown promising potential in scientific research, enabling tasks ranging from knowledge retrieval to property prediction. Existing science benchmarks mainly focus on perceptual or knowledge-based tasks,…

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 properties from coordinate-category data -- sets of vectors paired with categorical information -- is fundamental to computational science. In materials science, this challenge manifests as predicting properties like formation…

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…

Molecular property prediction has gained significant attention due to its transformative potential in multiple scientific disciplines. Conventionally, a molecule graph can be represented either as a graph-structured data or a SMILES text.…

Understanding and predicting the properties of inorganic materials is crucial for accelerating advancements in materials science and driving applications in energy, electronics, and beyond. Integrating material structure data with…

Large language models (LLMs) have emerged as powerful tools for knowledge-intensive tasks across domains. In materials science, to find novel materials for various energy efficient devices for various real-world applications, requires…

Large Language Models (LLMs) have demonstrated remarkable capabilities across a wide range of general-domain tasks. However, their effectiveness in specialized fields, such as construction, remains underexplored. In this paper, we introduce…