相关论文: Why Physics Still Matters: Improving Machine Learn…

Molecular graph neural networks (GNNs) often focus exclusively on XYZ-based geometric representations and thus overlook valuable chemical context available in public databases like PubChem. This work introduces a multimodal framework that…

Machine learning methods and uncertainty quantification have been gaining interest throughout the last several years in low-energy nuclear physics. In particular, Gaussian processes and Bayesian Neural Networks have increasingly been…

Fatigue properties of additively manufactured (AM) materials depend on many factors such as AM processing parameter, microstructure, residual stress, surface roughness, porosities, post-treatments, etc. Their evaluation inevitably requires…

To improve predictive models for STEM applications, supplemental physics-based features computed from input parameters are introduced into single and multiple layers of a deep neural network (DNN). While many studies focus on informing DNNs…

Fueled by the widespread adoption of Machine Learning (ML) and the high-throughput screening of materials, the data-centric approach to materials design has asserted itself as a robust and powerful tool for the in-silico prediction of…

Accurately predicting when and how materials fail is critical to designing safe, reliable structures, mechanical systems, and engineered components that operate under stress. Yet, fracture behavior remains difficult to model across the…

Convolutional neural network (CNN) architectures have originated and revolutionized machine learning for images. In order to take advantage of CNNs in predictive modeling with audio data, standard FFT-based signal processing methods are…

The recent progress of using graph based encoding of crystal structures for high throughput material property prediction has been quite successful. However, using a single modality model prevents us from exploiting the advantages of an…

Graph network-based simulators (GNS) have demonstrated strong potential for learning particle-based physics (such as fluids, deformable solids, and granular flows) while generalizing to unseen geometries due to their inherent inductive…

Predicting the solubility of given molecules remains crucial in the pharmaceutical industry. In this study, we revisited this extensively studied topic, leveraging the capabilities of contemporary computing resources. We employed two…

Predicting the properties of a material from the arrangement of its atoms is a fundamental goal in materials science. While machine learning has emerged in recent years as a new paradigm to provide rapid predictions of materials properties,…

Machine learning has revolutionized materials property prediction, yet fails catastrophically when extrapolating beyond training distributions-precisely the capability required for discovering unprecedented materials. Graph neural networks…

Machine Learning models have emerged as a powerful tool for fast and accurate prediction of different crystalline properties. Exiting state-of-the-art models rely on a single modality of crystal data i.e. crystal graph structure, where they…

In an era increasingly focused on green computing and explainable AI, revisiting traditional approaches in theoretical and phenomenological particle physics is paramount. This project evaluates various machine learning (ML)…

High-entropy materials (HEMs) have recently emerged as a significant category of materials, offering highly tunable properties. However, the scarcity of HEM data in existing density functional theory (DFT) databases, primarily due to…

The prediction of configurational disorder properties, such as configurational entropy and order-disorder phase transition temperature, of compound materials relies on efficient and accurate evaluations of configurational energies. Previous…

Quantifying and propagating modeling uncertainties is crucial for reliability analysis, robust optimization, and other model-based algorithmic processes in engineering design and control. Now, physics-informed machine learning (PIML)…

Large Language Models (LLMs) are increasingly applied in the fields of mechanical engineering and materials science. As models that establish connections through the interface of language, LLMs can be applied for step-wise reasoning through…

The black-box nature of Convolutional Neural Networks (CNNs) and their reliance on large datasets limit their use in complex domains with limited labeled data. Physics-Guided Neural Networks (PGNNs) have emerged to address these limitations…

Physics-informed machine learning (PIML) is an emerging framework that integrates physical knowledge into machine learning models. This physical prior often takes the form of a partial differential equation (PDE) system that the regression…