相关论文: Towards Atoms of Large Language Models

In recent years, several successful applications of the Artificial Neural Networks (ANNs) have emerged in nuclear physics and high-energy physics, as well as in biology, chemistry, meteorology, and other fields of science. A major goal of…

Autonomous tuning of particle accelerators is an active and challenging field of research with the goal of enabling novel accelerator technologies cutting-edge high-impact applications, such as physics discovery, cancer research and…

To enable reliable long-term interaction, LLM agents require a memory system that can faithfully store, efficiently retrieve, and deeply reason over accumulated dialogue history. Most existing methods adopt an extracted fact based paradigm:…

Advances in machine learning have led to the development of foundation models for atomistic materials chemistry, enabling quantum-accurate descriptions of interatomic forces across chemically diverse compounds at reduced computational cost.…

Large language models (LLMs) display recognizable political leanings, yet they vary significantly in their ability to represent a political orientation consistently. In this paper, we define ideological depth as (i) a model's ability to…

Existing interpretability methods for Large Language Models (LLMs) predominantly capture linear directions or isolated features. This overlooks the high-dimensional, relational, and nonlinear geometry of model representations. We apply…

Data-driven machine learning methods have the potential to dramatically accelerate the rate of materials design over conventional human-guided approaches. These methods would help identify or, in the case of generative models, even create…

Large Language Models (LLMs) enable a new form of digital experimentation where treatments combine human and model-generated content in increasingly sophisticated ways. The main methodological challenge in this setting is representing these…

Classical computation, grounded in formal, logical systems, has been the engine of technological progress for decades, excelling at problems that can be described with unambiguous rules. This paradigm, however, leaves a vast ocean of human…

The Liquid Drop Models (LDM) and the Independent Particle Models (IPM) have been known to provide two conflicting pictures of the nucleus. The IPM being quantum mechanical, is believed to provide a fundamental picture of the nucleus and…

The immense number of parameters and deep neural networks make large language models (LLMs) rival the complexity of human brains, which also makes them opaque ``black box'' systems that are challenging to evaluate and interpret. AI…

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…

Current Natural Language Inference (NLI) systems primarily operate at the sentence level, providing black-box decisions that lack explanatory power. While atomic-level NLI offers a promising alternative by decomposing hypotheses into…

Tokenization is a central component of natural language processing in current large language models (LLMs), enabling models to convert raw text into processable units. Although learned tokenizers are widely adopted, they exhibit notable…

Answer Set Programming (ASP) is logic programming under the stable model or answer set semantics. During the last decade, this paradigm has seen several extensions by generalizing the notion of atom used in these programs. Among these,…

As LLM-based agents increasingly operate in high-stakes domains with real-world consequences, ensuring their behavioral safety becomes paramount. The dominant oversight paradigm, LLM-as-a-Judge, faces a fundamental dilemma: how can…

Large-scale atomistic simulations rely on interatomic potentials providing an efficient representation of atomic energies and forces. Modern machine-learning (ML) potentials provide the most precise representation compared to electronic…

Atom probe tomography (APT) is a powerful microscopy technique to characterize nano-sized clusters of the alloying elements in the bulk of reactor pressure vessel (RPV) steels. These clusters are known to dominantly determine the evolution…

Description of a nuclear system in its ground state and at low excitations based on the equation of state (EoS) around normal density is presented. In the expansion of the EoS around the saturation point additional spin polarization terms…

Large Language Models (LLMs) perform internal computations in continuous vector spaces yet produce discrete tokens -- a fundamental mismatch whose geometric consequences remain poorly understood. We develop a mathematical framework that…