Related papers: Fine-tuning universal machine learning potentials …

Heterogeneous catalysts possess complex surface and bulk structures, relatively poor intrinsic contrast, and often a sparse distribution of the catalytic nanoparticles (NPs), posing a significant challenge for image segmentation, including…

Accurate prediction of ionic conductivity is critical for the design of high-performance solid-state electrolytes in next-generation batteries. We benchmark molecular dynamics (MD) approaches for computing ionic conductivity in 21 lithium…

Diffusion Multi-modal Large Language Models (dMLLMs) have recently emerged as a novel architecture unifying image generation and understanding. However, developing effective and efficient Test-Time Scaling (TTS) methods to unlock their full…

This paper develops a novel machine learning-based framework using Semi-Supervised Multi-Task Learning (SS-MTL) for power system dynamic security assessment that is accurate, reliable, and aware of topological changes. The learning…

Machine learning (ML) models utilizing structure-based features provide an efficient means for accurate property predictions across diverse chemical spaces. However, obtaining equilibrium crystal structures typically requires expensive…

Large language models (LLMs) primarily rely on supervised fine-tuning (SFT) as a key method to adapt pre-trained models to domain-specific tasks such as mathematical reasoning. However, standard SFT uniformly penalizes all tokens,…

Parameter-Efficient Fine-Tuning (PEFT) is widely used for adapting Large Language Models (LLMs) for various tasks. Recently, there has been an increasing demand for fine-tuning a single LLM for multiple tasks because it requires overall…

Approximate semi-local density functional theory (DFT) is known to underestimate surface formation energies yet paradoxically overbind adsorbates on catalytic transition-metal oxide surfaces due to delocalization error. The low-cost DFT+U…

Recently, machine learning potentials (MLP) largely enhances the reliability of molecular dynamics, but its accuracy is limited by the underlying $\textit{ab initio}$ methods. A viable approach to overcome this limitation is to refine the…

While LLM-based TTS models exhibit zero-shot emotion and speaker cloning, their cloning fidelity and pronunciation clarity degrade on unseen domains. Fine-tuning is essential for adaptation, yet uniform approaches overlook specific…

Machine learning interatomic potentials (MLIPs) based on a large dataset obtained by density functional theory (DFT) calculation have been developed recently. This study gives both conceptual and practical bases for the high accuracy of…

We present an approach to generate machine-learned force fields (MLFF) with beyond density functional theory (DFT) accuracy. Our approach combines on-the-fly active learning and $\Delta$-machine learning in order to generate an MLFF for…

Traditional analysis of highly distorted micro-X-ray diffraction ({\mu}-XRD) patterns from hydrothermal fluid environments is a time-consuming process, often requiring substantial data preprocessing and labeled experimental data. This study…

Atomistic simulations of electrochemical interfaces remain challenging due to the long time scales required to adequately sample the structure of the electric double layer. The emergence of efficient, short-range machine learning…

Fine-tuning Large Language Models (LLMs) on specific datasets is a common practice to improve performance on target tasks. However, this performance gain often leads to overfitting, where the model becomes too specialized in either the task…

Pretrained Language Models (PLMs) have become the de facto starting point for fine-tuning on downstream tasks. However, as model sizes continue to increase, traditional fine-tuning of all the parameters becomes challenging. To address this,…

DFT+U is a widely used treatment in the density functional theory (DFT) to deal with correlated materials that contain open-shell elements, whereby the quantitative and sometimes even qualitative failures of local and semilocal…

Fine-tuning multilingual sequence-to-sequence large language models (msLLMs) has shown promise in developing neural machine translation (NMT) systems for low-resource languages (LRLs). However, conventional single-stage fine-tuning methods…

We present evidence that learned density functional theory (``DFT'') force fields are ready for ground state catalyst discovery. Our key finding is that relaxation using forces from a learned potential yields structures with similar or…

The rapid development of universal machine learning interatomic potentials (uMLIPs) has demonstrated the possibility for generalizable learning of the universal potential energy surface. In principle, the accuracy of uMLIPs can be further…