相关论文: Deep learning inter-atomic potential model for acc…

Deep metric learning (DML) involves training a network to learn a semantically meaningful representation space. Many current approaches mine n-tuples of examples and model interactions within each tuplets. We present a novel, compositional…

While there have been many developments in computational probes of both strongly-correlated molecular systems and machine-learning accelerated molecular dynamics, there remains a significant gap in capabilities in simulating accurate…

Finding new materials with previously unknown atomic structure or materials with optimal set of properties for a specific application greatly benefits from computational modeling. Recently, such screening has been dramatically accelerated…

Learning representations for feature interactions to model user behaviors is critical for recommendation system and click-trough rate (CTR) predictions. Recent advances in this area are empowered by deep learning methods which could learn…

Machine learning potentials (MLPs) for atomistic simulations have an enormous prospective impact on materials modeling, offering orders of magnitude speedup over density functional theory (DFT) calculations without appreciably sacrificing…

The electron density is a key parameter to characterize any plasma. Most of the plasma applications and research in the area of low-temperature plasmas (LTPs) are based on the accurate estimations of plasma density and plasma temperature.…

We introduce a machine learning prediction workflow to study the impact of defects on the Raman response of 2D materials. By combining the use of machine-learned interatomic potentials, the Raman-active $\Gamma$-weighted density of states…

Large-scale atomistic computer simulations of materials rely on interatomic potentials providing computationally efficient predictions of energy and Newtonian forces. Traditional potentials have served in this capacity for over three…

High-precision atomic structure calculations require accurate modelling of electronic correlations typically addressed via the configuration interaction (CI) problem on a multiconfiguration wave function expansion. The latter can easily…

Machine learning (ML) has become widely used in the development of interatomic potentials for molecular dynamics simulations. However, most ML potentials are still much slower than classical interatomic potentials and are usually trained…

Relying on either deep models or physical models are two mainstream approaches for solving inverse sample reconstruction problems in programmable illumination computational microscopy. Solutions based on physical models possess strong…

Machine-learning interatomic potentials (MLIPs) offer a powerful avenue for simulations beyond length and timescales of ab initio methods. Their development for investigation of mechanical properties and fracture, however, is far from…

Chemical segregation and structural transitions at interfaces are important nanoscale phenomena, making them natural targets for atomistic modeling, yet interatomic potentials must be fit to secondary physical properties. To isolate the…

We extend our recently developed interatomic potentials for UO_{2} to the mixed oxide fuel system (U,Pu,Np)O_{2}. We do so by fitting against an extensive database of ab initio results as well as to experimental measurements. The…

High-Temperature Superconductors (HTS) such as YBa2Cu3O7-delta (YBCO) are essential for next-generation Tokamak fusion reactors, where Rare-Earth Barium Copper Oxides (REBCO) form the functional layers in HTS magnets. Because YBCO's…

Machine learning interatomic potentials (MLIPs) are routinely used to model diverse atomistic phenomena, yet parameterizing them to accurately capture solid-state phase transformations remains difficult. We present error metrics and…

Central idea: To obtain the interaction potential using the inverse scattering method, we have employed the Physics-Informed Machine Learning (PIML) approach. In this framework, the machine learning algorithm is guided by the underlying…

Understanding the nature of irradiation damage often requires a multi-scale and multi-physics approach, i.e. it requires a significant amount of information from experiments, simulations and phenomenological models. This paper focuses on…

Machine Learning (ML) interatomic models and potentials have been widely employed in simulations of materials. Long-range interactions often dominate in some ionic systems whose dynamics behavior is significantly influenced. However, the…

Observables from nuclear and high-energy experiments can be degraded by detector performance and/or methodology in extracting the observables, such as of the final-state characteristics of heavy-ion collisions in relation to a coarsely…