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

Discovering materials with desirable properties in an efficient way remains a significant problem in materials science. Many studies have tackled this problem by using different sets of information available about the materials. Among them,…

Large language models (LLMs) offer new opportunities for automated data extraction and property prediction across materials science, yet their use in superconductivity research remains limited. Here we construct a large experimental…

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…

Self-supervised neural language models have recently achieved unprecedented success, from natural language processing to learning the languages of biological sequences and organic molecules. These models have demonstrated superior…

Crystal graph neural networks are widely applicable in modeling experimentally synthesized compounds and hypothetical materials with unknown synthesizability. In contrast, structure-agnostic predictive algorithms allow exploring previously…

Fueled by the widespread adoption of Machine Learning (ML) and the high-throughput screening of materials, the data-centric approach to materials design has asserted itself as a robust and powerful tool for the in-silico prediction of…

Efficient and accurate prediction of material properties is critical for advancing materials design and applications. The rapid-evolution of large language models (LLMs) presents a new opportunity for material property predictions,…

Transformer-based language models (LMs) continue to achieve state-of-the-art performance on natural language processing (NLP) benchmarks, including tasks designed to mimic human-inspired "commonsense" competencies. To better understand the…

The recent progress of using graph based encoding of crystal structures for high throughput material property prediction has been quite successful. However, using a single modality model prevents us from exploiting the advantages of an…

Transformer-based language models (LMs) continue to advance state-of-the-art performance on NLP benchmark tasks, including tasks designed to mimic human-inspired "commonsense" competencies. To better understand the degree to which LMs can…

One compelling vision of the future of materials discovery and design involves the use of machine learning (ML) models to predict materials properties and then rapidly find materials tailored for specific applications. However, realizing…

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…

Machine learning has revolutionized many fields, including materials science. However, predicting properties of crystalline materials using machine learning faces challenges in input encoding, output versatility, and interpretability. We…

Several machine learning methods aim to learn or reason about complex physical systems. A common first-step towards reasoning is to infer system parameters from observations of its behavior. In this paper, we investigate the performance of…

Rapid identification of candidate materials with target properties has become a key task in materials science. Machine learning has emerged as an alternative to physics-based simulation, offering a faster and cheaper way to filter materials…

Large-language Models (LLMs) have been extremely successful at tasks like complex dialogue understanding, reasoning and coding due to their emergent abilities. These emergent abilities have been extended with multi-modality to include…

Language models based on the Transformer architecture achieve excellent results in many language-related tasks, such as text classification or sentiment analysis. However, despite the architecture of these models being well-defined, little…

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…

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), renowned for their powerful conversational abilities, are widely recognized as exceptional tools in the field of education, particularly in the context of automated intelligent instruction systems for language…