相关论文: Multi-Fidelity Predictive Model for Shock Response…

In this work we propose simple, effective and computationally efficient transfer learning approaches for structure-property relation predictions in the context of materials, with highly informative input from different modalities. As…

This study investigated, experimentally and numerically, the fracturing behavior of thermoset polymer structures featuring cracks and sharp u-notches. It is shown that, even for cases in which the sharpness of the notch would suggest…

In this study, we present a methodology to predict the macroscopic yield surface of metals and metallic alloys with general crystallographic textures. In previous work, we have established the use of partially input convex neural networks…

We present our findings of a large-scale screening for new synthesizable materials in five M-Sn binaries, M = Na, Ca, Cu, Pd, and Ag. The focus on these systems was motivated by the known richness of M-Sn properties with potential…

Determining the stability of chemical compounds is essential for advancing material discovery. In this study, we introduce a novel deep neural network model designed to predict a crystal's formation energy, which identifies its stability…

Granular materials transmit stress via a network of force chains. Despite the importance of these chains to characterizing the stress state and dynamics of the system, there is no common framework for quantifying their their properties.…

Data is scaling exponentially in fields ranging from genomics to neuroscience to economics. A central question is: can modern machine learning methods be applied to construct predictive models of natural systems like cells and brains based…

The relentless pursuit of miniaturization and performance enhancement in electronic devices has led to a fundamental challenge in the field of circuit design and simulation: how to accurately account for the inherent stochastic nature of…

We present a machine learning based model that can predict the electronic structure of quasi-one-dimensional materials while they are subjected to deformation modes such as torsion and extension/compression. The technique described here…

In this mini-review we summarize the progress of modeling, simulation and analysis of shock responses of heterogeneous materials in our group in recent years. The basic methodology is as below. We first decompose the problem into different…

Molecular property prediction is essential in a variety of contemporary scientific fields, such as drug development and designing energy storage materials. Although there are many machine learning models available for this purpose, those…

We develop a new neural network architecture that strictly enforces constitutive constraints such as polyconvexity, frame-indifference, and the symmetry of the stress and material stiffness. Additionally, we show that the accuracy of the…

Accurate prediction of hydrogen sorption in fine-grained geological materials is essential for evaluating underground hydrogen storage capacity, assessing caprock integrity, and characterizing hydrogen migration in subsurface energy…

Microgels made of poly(N-isopropylacrylamide) are the prototype of soft, thermoresponsive particles widely used to study fundamental problems in condensed matter physics. However, their internal structure is far from homogeneous, and…

In this work, we propose a network which can utilize computational cheap low-fidelity data together with limited high-fidelity data to train surrogate models, where the multi-fidelity data are generated from multiple underlying models. The…

The incredible thermo-mechanical properties of biological materials arise from the microscopic scale due to a complex hierarchical mechanism, regulated by microinstabilities at the molecular level. The description of such complex structures…

Recently, machine learning has emerged as an alternative, powerful approach for predicting quantum-mechanical properties of molecules and solids. Here, using kernel ridge regression and atomic fingerprints representing local environments of…

Deep learning has the potential to revolutionize quantum chemistry as it is ideally suited to learn representations for structured data and speed up the exploration of chemical space. While convolutional neural networks have proven to be…

The rapid analysis of thermal stress and deformation plays a pivotal role in the thermal control measures and optimization of the structural design of satellites. For achieving real-time thermal stress and thermal deformation analysis of…

Determining, understanding, and predicting the so-called structure-property relation is an important task in many scientific disciplines, such as chemistry, biology, meteorology, physics, engineering, and materials science. Structure refers…