Related papers: Scale bridging materials physics: Active learning …

Nonlinear metamaterials with tailored mechanical properties have applications in engineering, medicine, robotics, and beyond. While modeling their macromechanical behavior is challenging in itself, finding structure parameters that lead to…

Phase diagrams are an invaluable tool for material synthesis and provide information on the phases of the material at any given thermodynamic condition. Conventional phase diagram generation involves experimentation to provide an initial…

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…

Small metal clusters are of fundamental scientific interest and of tremendous significance in catalysis. These nanoscale clusters display diverse geometries and structural motifs depending on the cluster size; a knowledge of this…

According to the mean-field glass theory, the (free) energy landscape of disordered systems is hierarchical and ultrametric if they belong to the full-replica-symmetry-breaking universality class. However, examining this theoretical picture…

Assessing the synthesizability of inorganic materials is a grand challenge for accelerating their discovery using computations. Synthesis of a material is a complex process that depends not only on its thermodynamic stability with respect…

The conformational free energy landscape of a system is a fundamental thermodynamic quantity of importance particularly in the study of soft matter and biological systems, in which the entropic contributions play a dominant role. While…

The transformative impact of machine learning, particularly Deep Learning (DL), on scientific and engineering domains is evident. In the context of computational fluid dynamics (CFD), Physics-Informed Neural Networks (PINNs) represent a…

The development of next-generation molecular simulation models requires moving beyond pre-defined functional forms toward machine learning (ML) techniques that directly capture multiscale physics. Here, we demonstrate such an approach using…

Free energy functionals of Ginzburg-Landau type lie at the heart of a broad class of continuum dynamical models, such as the Cahn-Hilliard and Swift-Hohenberg equations. Despite the wide use of such models, the assumptions embodied in the…

Simulating particle dynamics with high fidelity is crucial for solving real-world interaction and control tasks involving liquids in design, graphics, and robotics. Recently, data-driven approaches, particularly those based on graph neural…

Deep learning is reshaping mobile applications, with a growing trend of deploying deep neural networks (DNNs) directly to mobile and embedded devices to address real-time performance and privacy. To accommodate local resource limitations,…

Interacting particle systems play a key role in science and engineering. Access to the governing particle interaction law is fundamental for a complete understanding of such systems. However, the inherent system complexity keeps the…

Fast and accurate structural dynamics analysis is important for structural design and damage assessment. Structural dynamics analysis leveraging machine learning techniques has become a popular research focus in recent years. Although the…

Thermodynamics with internal variables is a common approach in continuum mechanics to model inelastic (i.e., non-equilibrium) material behavior. While this approach is computationally and theoretically attractive, it currently lacks a…

Machine Learning Interatomic Potentials (MLIPs) have successfully demonstrated scaling behavior, i.e. the power-law improvement in training performance, however the emergence of novel capabilities at scale remains unexplored. We have…

Constitutive modeling based on continuum mechanics theory has been a classical approach for modeling the mechanical responses of materials. However, when constitutive laws are unknown or when defects and/or high degrees of heterogeneity are…

Materials, at their essence, are networks defined by homogeneity: uniform bonds, fixed thicknesses, and discrete length scales. Mechanical metamaterials, while representing structurally more diverse microstructures, remain defined by the…

Multiscale synergy -- the interplay of a system's distinct characteristic length, time, and energy scales -- is becoming a unifying thread across many contemporary branches of science. Ranging from moir\'e and super-moir\'e materials and…

Binding free energies are a key element in understanding and predicting the strength of protein--drug interactions. While classical free energy simulations yield good results for many purely organic ligands, drugs including transition metal…