相关论文: Towards Atoms of Large Language Models

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) have achieved remarkable success but still tend to generate factually erroneous responses, a phenomenon known as hallucination. A recent trend is to use preference learning to fine-tune models to align with…

A prior-informed large language model (LLM) driven multi-task learning framework is proposed for the unified description of multiple nuclear observables. By fine-tuning the pre-trained DeepSeek-R1-1.5B model with Low-Rank Adaptation (LoRA),…

Large language models (LLMs) often suffer from hallucinations, posing significant challenges for real-world applications. Confidence calibration, as an effective indicator of hallucination, is thus essential to enhance the trustworthiness…

In this paper, we address the challenge of obtaining a comprehensive and symmetric representation of point particle groups, such as atoms in a molecule, which is crucial in physics and theoretical chemistry. The problem has become even more…

Faithfully representing chemical environments is essential for describing materials and molecules with machine learning approaches. Here, we present a systematic classification of these representations and then investigate: (i) the…

Despite the outstanding capabilities of large language models (LLMs), knowledge-intensive reasoning still remains a challenging task due to LLMs' limitations in compositional reasoning and the hallucination problem. A prevalent solution is…

Atom probe tomography (APT) is a burgeoning characterization technique that provides compositional mapping of materials in three-dimensions at near-atomic scale. Since its significant expansion in the past 30 years, we estimate that one…

With recent advances, neural models can achieve human-level performance on various natural language tasks. However, there are no guarantees that any explanations from these models are faithful, i.e. that they reflect the inner workings of…

Recent advances in large language models (LLMs) have shown remarkable progress, yet their capacity for logical ``slow-thinking'' reasoning persists as a critical research frontier. Current inference scaling paradigms suffer from two…

In condensed matter physics and materials science, predicting material properties necessitates understanding intricate many-body interactions. Conventional methods such as density functional theory (DFT) and molecular dynamics (MD) often…

Large Language Models (LLMs) have demonstrated outstanding performance in mathematical reasoning capabilities. However, we argue that current large-scale reasoning models primarily rely on scaling up training datasets with diverse…

Decomposition of text into atomic propositions is a flexible framework allowing for the closer inspection of input and output text. We use atomic decomposition of hypotheses in two natural language reasoning tasks, traditional NLI and…

LLMs are widely used, yet they remain prone to factual errors that erode user trust and limit adoption in high-risk settings. One approach to mitigate this risk is to equip models with uncertainty estimation mechanisms that abstain when…

Large language models (LLMs) have achieved remarkable success in generative tasks, yet they often fall short in ensuring the factual accuracy of their outputs, thus limiting their reliability in real-world applications where correctness is…

In computational biophysics, where molecular data is expanding rapidly and system complexity is increasing exponentially, large language models (LLMs) and agent-based systems are fundamentally reshaping the field. This perspective article…

Recent work has shown that integrating large language models (LLMs) with theorem provers (TPs) in neuro-symbolic pipelines helps with entailment verification and proof-guided refinement of explanations for natural language inference (NLI).…

Large language models (LLMs) exhibit extensive medical knowledge but are prone to hallucinations and inaccurate citations, which pose a challenge to their clinical adoption and regulatory compliance. Current methods, such as Retrieval…

The synthesis of inorganic crystalline materials is essential for modern technology, especially in quantum materials development. However, designing efficient synthesis workflows remains a significant challenge due to the precise…

The representation of atomic configurations for machine learning models has led to the development of numerous descriptors, often to describe the local environment of atoms. However, many of these representations are incomplete and/or…