相关论文: Towards Atoms of Large Language Models

Predicting materials properties from composition or structure is of great interest to the materials science community. Deep learning has recently garnered considerable interest in materials predictive tasks with low model errors when…

We present the results of cognitive tests on conceptual combinations, performed using specific Large Language Models (LLMs) as test subjects. In the first test, performed with ChatGPT and Gemini, we show that Bell's inequalities are…

We present an autonomous large language model (LLM) agent for end-to-end, data-driven materials theory development. The model can choose an equation form, generate and run its own code, and test how well the theory matches the data without…

Machine learning interatomic potentials (MLPs) are a promising technique for atomic modeling. While high accuracy and small errors are widely reported for MLPs, an open concern is whether MLPs can accurately reproduce atomistic dynamics and…

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…

Advances in large language models (LLMs) are accelerating discovery in molecular science. However, adapting molecular information to the serialized, token-based processing of LLMs remains a key challenge. Compared to other representations,…

Today, using Large-scale generative Language Models (LLMs) it is possible to simulate free responses to interview questions like those traditionally analyzed using qualitative research methods. Qualitative methodology encompasses a broad…

Quantifying the level of atomic disorder within materials is critical to understanding how evolving local structural environments dictate performance and durability. Here, we leverage graph neural networks to define a physically…

Large Language Models (LLMs) have demonstrated impressive performance across a wide range of applications; however, assessing their reasoning capabilities remains a significant challenge. In this paper, we introduce a framework grounded in…

Large language models (LLMs) are rapidly being integrated into psychological research as research tools, evaluation targets, human simulators, and cognitive models. However, recent evidence reveals severe measurement unreliability:…

Large Language Models (LLMs) have achieved significant performance gains through test-time scaling methods. However, existing approaches often incur redundant computations due to the accumulation of historical dependency information during…

Can a Large Language Model (LLM) solve simple abstract reasoning problems? We explore this broad question through a systematic analysis of GPT on the Abstraction and Reasoning Corpus (ARC), a representative benchmark of abstract reasoning…

Most language modeling methods rely on large-scale data to statistically learn the sequential patterns of words. In this paper, we argue that words are atomic language units but not necessarily atomic semantic units. Inspired by HowNet, we…

Computational modelling of materials using machine learning, ML, and historical data has become integral to materials research. The efficiency of computational modelling is strongly affected by the choice of the numerical representation for…

The AI for Nuclear Energy workshop at Oak Ridge National Laboratory evaluated the potential of Large Language Models (LLMs) to accelerate fusion and fission research. Fourteen interdisciplinary teams explored diverse nuclear science…

Memory is fundamental to large language model (LLM)-based agents, but existing surveys emphasize application-level use (e.g., personalized dialogue), while overlooking the atomic operations governing memory dynamics. This work categorizes…

In this paper we demonstrate how logic programming systems and Automated first-order logic Theorem Provers (ATPs) can improve the accuracy of Large Language Models (LLMs) for logical reasoning tasks where the baseline performance is given…

As large language models (LLMs) are increasingly deployed in high-stakes applications, robust uncertainty estimation is essential for ensuring the safe and trustworthy deployment of LLMs. We present the most comprehensive study to date of…

Molecular representation learning has become a central approach in AI-driven drug discovery, yet existing molecular tokenizations such as SMILES remain largely syntactic and do not naturally align with chemically meaningful substructures.…

Text-to-image retrieval in remote sensing (RS) has advanced rapidly with the rise of large vision-language models (LVLMs) tailored for aerial and satellite imagery, culminating in remote sensing large vision-language models (RS-LVLMS).…