相关论文: Towards Atoms of Large Language Models

Conventional mechanical design follows an iterative process in which initial concepts are refined through cycles of expert assessment and resource-intensive Finite Element Method (FEM) analysis to meet performance goals. While machine…

Large Language Models (LLMs) have emerged as a transformative AI paradigm, profoundly influencing daily life through their exceptional language understanding and contextual generation capabilities. Despite their remarkable performance, LLMs…

We propose fine-tuning large language models for generation of stable materials. While unorthodox, fine-tuning large language models on text-encoded atomistic data is simple to implement yet reliable, with around 90% of sampled structures…

Applications of machine learning in chemistry are often limited by the scarcity and expense of labeled data, restricting traditional supervised methods. In this work, we introduce a framework for molecular reasoning using general-purpose…

The high-throughput screening of periodic inorganic solids using machine learning methods requires atomic positions to encode structural and compositional details into appropriate material descriptors. These atomic positions are not…

Molecule-and-text cross-modal representation learning has emerged as a promising direction for enhancing the quality of molecular representation, thereby improving performance in various scientific fields. However, most approaches employ a…

Atomistic machine learning (ML) is a powerful tool for accurate and efficient investigation of material behavior at the atomic scale. While such models have been constructed within Cartesian space to harness geometric information and…

We review some recently published methods to represent atomic neighbourhood environments, and analyse their relative merits in terms of their faithfulness and suitability for fitting potential energy surfaces. The crucial properties that…

As large language models (LLMs) are overwhelmingly more and more integrated into various applications, ensuring they generate safe responses is a pressing need. Previous studies on alignment have largely focused on general…

The applications of machine learning techniques to chemistry and materials science become more numerous by the day. The main challenge is to devise representations of atomic systems that are at the same time complete and concise, so as to…

Multimodal Large Language Models (MLLMs) often suffer from hallucinations, particularly errors in object existence, attributes, or relations, which undermine their reliability. We introduce TACO (Verified Atomic Confidence Estimation), a…

Machine learning (ML) models for molecules and materials commonly rely on a decomposition of the global target quantity into local, atom-centered contributions. This approach is convenient from a computational perspective, enabling…

Instruction-tuned large language models (IT-LLMs) exhibit strong zero-shot reasoning, yet their ability to execute simple, self-contained instructions remains underexplored, despite this being foundational to complex instruction-following.…

A persistent challenge in AI is the effective integration of material and formal inference - the former concerning the plausibility and contextual relevance of arguments, while the latter focusing on their logical and structural validity.…

The evaluation of large language models (LLMs) via benchmarks is widespread, yet inconsistencies between different leaderboards and poor separability among top models raise concerns about their ability to accurately reflect authentic model…

This paper introduces a novel approach to create a high-resolution "map" for physics learning: an "atomic" learning objectives (LOs) system designed to capture detailed cognitive processes and concepts required for problem solving in a…

Atomic electron tomography (AET) enables the determination of 3D atomic structures by acquiring a sequence of 2D tomographic projection measurements of a particle and then computationally solving for its underlying 3D representation.…

Evaluation of large language models (LLMs) is increasingly critical, yet standard benchmarking methods rely on average accuracy, overlooking both the inherent stochasticity of LLM outputs and the heterogeneity of benchmark items. Item…

Ensuring persona fidelity in large language models (LLMs) is essential for maintaining coherent and engaging human-AI interactions. However, LLMs often exhibit Out-of-Character (OOC) behavior, where generated responses deviate from an…

This work compares large language models (LLMs) and neuro-symbolic approaches in solving Raven's progressive matrices (RPM), a visual abstract reasoning test that involves the understanding of mathematical rules such as progression or…