Related papers: BIGDML: Towards Exact Machine Learning Force Field…

Simulations of biological macromolecules play an important role in understanding the physical basis of a number of complex processes such as protein folding. Even with increasing computational power and evolution of specialized…

This work examines challenges associated with the accuracy of machine-learned force fields (MLFFs) for bulk solid and liquid phases of d-block elements. In exhaustive detail, we contrast the performance of force, energy, and stress…

Machine learning (ML) has emerged as a powerful tool for accelerating the computational design and production of materials. In materials science, ML has primarily supported large-scale discovery of novel compounds using first-principles…

This paper presents a hardness-aware deep metric learning (HDML) framework. Most previous deep metric learning methods employ the hard negative mining strategy to alleviate the lack of informative samples for training. However, this mining…

Machine learning (ML) methods are becoming integral to scientific inquiry in numerous disciplines, such as material sciences. In this manuscript, we demonstrate how ML can be used to predict several properties in solid-state chemistry, in…

Machine learning (ML) force fields are one of the most common applications of ML methods in the field of physical and chemical science. In the optimal case, they are able to reach accuracy close to the first principles methods with…

Liquid metals are central to energy-storage and nuclear technologies, yet quantitative knowledge of their thermophysical properties remains limited. While atomistic simulations offer a route to computing liquid properties directly from…

Machine learning (ML) is shown to predict new alloys and their performances in a high dimensional, multiple-target-property design space that considers chemistry, multi-step processing routes, and characterization methodology variations. A…

Machine learning encompasses a set of tools and algorithms which are now becoming popular in almost all scientific and technological fields. This is true for molecular dynamics as well, where machine learning offers promises of extracting…

Microstructural heterogeneity affects the macro-scale behavior of materials. Conversely, load distribution at the macro-scale changes the microstructural response. These up-scaling and down-scaling relations are often modeled using…

Machine learning force field (MLFF) has emerged as a powerful data-driven tool for atomistic simulations, enabling large-scale and complex atomic systems to be simulated with accuracy comparable to \textit{ab initio} methods. However, MLFFs…

The representation of feature space is a crucial environment where data points get vectorized and embedded for subsequent modeling. Thus the efficacy of machine learning (ML) algorithms is closely related to the quality of feature…

Strategically locating a sawmill is vital for enhancing the efficiency, profitability, and sustainability of timber supply chains. Our study proposes a Learning-Based Multi-Criteria Decision-Making (LB-MCDM) framework that integrates…

Meshfree simulation methods are emerging as compelling alternatives to conventional mesh-based approaches, particularly in the fields of Computational Fluid Dynamics (CFD) and continuum mechanics. In this publication, we provide a…

This study presents a long-range descriptor for machine learning force fields (MLFFs) that maintains translational and rotational symmetry, similar to short-range descriptors while being able to incorporate long-range electrostatic…

Existing molecular machine learning force fields (MLFFs) generally focus on the learning of atoms, molecules, and simple quantum chemical properties (such as energy and force), but ignore the importance of electron density (ED) $\rho(r)$ in…

Strategically locating sawmills is critical for the efficiency, profitability, and sustainability of timber supply chains, yet it involves a series of complex decision-making affected by various factors, such as proximity to resources and…

Decision-focused learning (DFL) is an emerging paradigm that integrates machine learning (ML) and constrained optimization to enhance decision quality by training ML models in an end-to-end system. This approach shows significant potential…

The Deep Material Network (DMN) has emerged as a powerful framework for multiscale materials modeling, enabling efficient and accurate prediction of material behavior across different length scales. Unlike conventional data-driven…

Compared to physics-based computational manufacturing, data-driven models such as machine learning (ML) are alternative approaches to achieve smart manufacturing. However, the data-driven ML's "black box" nature has presented a challenge to…