相关论文: Can LLMs Predict Polymer Physics Just by Reading S…

This paper systematically reviews the research progress and application prospects of machine learning technologies in the field of polymer materials. Currently, machine learning methods are developing rapidly in polymer material research;…

Evaluating vision-language models (VLMs) in scientific domains like mathematics and physics poses unique challenges that go far beyond predicting final answers. These domains demand conceptual understanding, symbolic reasoning, and…

Guided by the belief of the scaling law, large language models (LLMs) have achieved impressive performance in recent years. However, scaling law only gives a qualitative estimation of loss, which is influenced by various factors such as…

Despite their ability to understand chemical knowledge, large language models (LLMs) remain limited in their capacity to propose novel molecules with desired functions (e.g., drug-like properties). In addition, the molecules that LLMs…

Large language models (LLMs) have demonstrated unprecedented emergent capabilities, including content generation, translation, and simulation of human behavior. Field experiments, on the other hand, are widely employed in social studies to…

Large Language Models (LLMs) have demonstrated exceptional capabilities in solving various tasks, progressively evolving into general-purpose assistants. The increasing integration of LLMs into society has sparked interest in whether they…

Pretrained large language models (LLMs) are surprisingly effective at performing zero-shot tasks, including time-series forecasting. However, understanding the mechanisms behind such capabilities remains highly challenging due to the…

This paper presents a comprehensive evaluation of the capabilities of Large Language Models (LLMs) in metaphor interpretation across multiple datasets, tasks, and prompt configurations. Although metaphor processing has gained significant…

The capacity of Large Language Models (LLMs) to generate valid scientific hypotheses for materials synthesis remains largely unquantified, hindered by the absence of benchmarks probing physicochemical logics reasoning. To address this, we…

Property prediction accuracy has long been a key parameter of machine learning in materials informatics. Accordingly, advanced models showing state-of-the-art performance turn into highly parameterized black boxes missing interpretability.…

A novel framework has recently been proposed for designing the molecular structure of chemical compounds with a desired chemical property using both artificial neural networks and mixed integer linear programming. In this paper, we design a…

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…

Due to their architecture and vast pre-training data, large language models (LLMs) demonstrate strong text classification performance. However, LLM output - here, the category assigned to a text - depends heavily on the wording of the…

Machine learning has transformed material discovery for inorganic compounds and small molecules, yet polymers remain largely inaccessible to these methods. While data scarcity is often cited as the primary bottleneck, we demonstrate that…

Designing polymers for targeted applications and accurately predicting their properties is a key challenge in materials science owing to the vast and complex polymer chemical space. While molecular language models have proven effective in…

Large language models (LLMs) have exhibited impressive abilities for multimodal content comprehension and reasoning with proper prompting in zero- or few-shot settings. Despite the proliferation of interactive systems developed to support…

Prediction of material property is a key problem because of its significance to material design and screening. We present a brand-new and general machine learning method for material property prediction. As a representative example, polymer…

This paper explores ideas and provides a potential roadmap for the development and evaluation of physics-specific large-scale AI models, which we call Large Physics Models (LPMs). These models, based on foundation models such as Large…

Protein-ligand scoring is a central component of structure-based drug design, underpinning molecular docking, virtual screening, and pose optimization. Conventional physics-based energy functions are often computationally expensive,…

Many constructs that characterize language, like its complexity or emotionality, have a naturally continuous semantic structure; a public speech is not just "simple" or "complex," but exists on a continuum between extremes. Although large…