相关论文: Bridging deep learning force fields and electronic…

The application of deep learning methods to speed up the resolution of challenging power flow problems has recently shown very encouraging results. However, power system dynamics are not snap-shot, steady-state operations. These dynamics…

The capabilities of image probe experiments are rapidly expanding, providing new information about quantum materials on unprecedented length and time scales. Many such materials feature inhomogeneous electronic properties with intricate…

The heterogeneous micromechanical properties of biological tissues have profound implications across diverse medical and engineering domains. However, identifying full-field heterogeneous elastic properties of soft materials using…

Hybrid density functional calculation is indispensable to accurate description of electronic structure, whereas the formidable computational cost restricts its broad application. Here we develop a deep equivariant neural network method…

Quantum many-body methods provide a systematic route to computing electronic properties of molecules and materials, but high computational costs restrict their use in large-scale applications. Due to the complexity in many-electron…

Current neural networks for predictions of molecular properties use quantum chemistry only as a source of training data. This paper explores models that use quantum chemistry as an integral part of the prediction process. This is done by…

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…

We investigate a new structure for machine learning classifiers applied to problems in high-energy physics by expanding the inputs to include not only measured features but also physics parameters. The physics parameters represent a…

The convergence of statistical learning and molecular physics is transforming our approach to modeling biomolecular systems. Physics-informed machine learning (PIML) offers a systematic framework that integrates data-driven inference with…

Deep learning electronic structures from ab initio calculations holds great potential to revolutionize computational materials studies. While existing methods proved success in deep-learning density functional theory (DFT) Hamiltonian…

Ab initio study of magnetic superstructures (e.g., magnetic skyrmion) is indispensable to the research of novel materials but bottlenecked by its formidable computational cost. For solving the bottleneck problem, we develop a deep…

Non-holonomic vehicle motion has been studied extensively using physics-based models. Common approaches when using these models interpret the wheel/ground interactions using a linear tire model and thus may not fully capture the nonlinear…

The geometric design of structures with optimized physical and chemical properties is one of the core topics in materials science. However, designing new functional materials is challenging due to the vast number of existing and the…

This work presents a finite element-guided physics-informed operator learning framework for multiphysics problems with coupled partial differential equations (PDEs) on arbitrary domains. The proposed framework learns an operator from the…

Recent advances in scientific machine learning have shed light on the modeling of pattern-forming systems. However, simulations of real patterns still incur significant computational costs, which could be alleviated by leveraging large…

Effective inclusion of physics-based knowledge into deep neural network models of dynamical systems can greatly improve data efficiency and generalization. Such a-priori knowledge might arise from physical principles (e.g., conservation…

We combine power functional theory and machine learning to study non-equilibrium overdamped many-body systems of colloidal particles at the level of one-body fields. We first sample in steady state the one-body fields relevant for the…

The accurate and efficient prediction of crack propagation in dielectric materials is a critical challenge in structural health monitoring and the design of smart systems. This work presents a hybrid modeling framework that combines an…

Combination of deep learning and ab initio calculation has shown great promise in revolutionizing future scientific research, but how to design neural network models incorporating a priori knowledge and symmetry requirements is a key…

Real-world robotic applications, from autonomous exploration to assistive technologies, require adaptive, interpretable, and data-efficient learning paradigms. While deep learning architectures and foundation models have driven significant…