相关论文: Interatomic potential development for topological …

Atomic Layer Deposition (ALD) process development is often hindered by time-consuming and precursor-intensive tuning cycles required to identify saturation conditions. We introduce a physics-informed Bayesian active learning (BAL) framework…

Accurate structural relaxation is critical for advanced materials design. Traditional approaches built on physics-derived first-principles calculations are computationally expensive, motivating the creation of machine-learning interatomic…

Traditional methods for solvability region analysis can only have inner approximations with inconclusive conservatism. Machine learning methods have been proposed to approach the real region. In this letter, we propose a deep active…

Machine learning of the quantitative relationship between local environment descriptors and the potential energy surface of a system of atoms has emerged as a new frontier in the development of interatomic potentials (IAPs). Here, we…

Accurate ab initio modelling of surfaces and interfaces, especially under an applied external potential bias, is important for describing and characterizing various phenomena that occur in electronic, catalytic, and energy storage devices.…

Deep kernel learning is a promising combination of deep neural networks and nonparametric function learning. However, as a data driven approach, the performance of deep kernel learning can still be restricted by scarce or insufficient data,…

We consider a linear array of trapped ions subjected to local parametric modulation of the trapping potential and continuous laser cooling. In our model, the phase of the parametric modulation varies linearly along the array, breaking…

The Ising Model has recently received much attention for the statistical description of neural spike train data. In this paper, we propose and demonstrate its use for building decoders capable of predicting, on a millisecond timescale, the…

Universal machine learning interatomic potentials (uMLIPs) have recently been formulated and shown to generalize well. When applied out-of-sample, further data collection for improvement of the uMLIPs may, however, be required. In this work…

Intelligent reflecting surface (IRS) is an emerging technology to enhance the spectral and energy efficiency of wireless communications cost-effectively. This letter considers a new multi-IRS aided wireless network where a cascaded…

The number of published Machine Learning Interatomic Potentials (MLIPs) has increased significantly in recent years. These new data-driven potential energy approximations often lack the physics-based foundations that inform many…

Reinforcement learning algorithms have shown great success in solving different problems ranging from playing video games to robotics. However, they struggle to solve delicate robotic problems, especially those involving contact…

A high dimensional artificial neural network interatomic potential for Mo is developed. To train and validate the potential density functional theory calculations on structures and properties that correlate to fracture, such as elastic…

Datasets often incorporate various functional patterns related to different aspects or regimes, which are typically not equally present throughout the dataset. We propose a novel, general-purpose partitioning algorithm that utilizes…

The combination of superconductivity and the helical spin-momentum locking at the surface state of a topological insulator (TI) has been predicted to give rise to p-wave superconductivity and Majorana bound states. The superconductivity can…

In condensed matter physics, various mechanisms give rise to distinct insulating phases. The competition and interplay between these phases remain elusive, even for the seemingly most distinguishable band and Mott insulators. In multilayer…

Soft pneumatic actuators (SPA) made from elastomeric materials can provide large strain and large force. The behavior of locally strain-restricted hyperelastic materials under inflation has been investigated thoroughly for shape…

We develop an empirical potential for silicon which represents a considerable improvement over existing models in describing local bonding for bulk defects and disordered phases. The model consists of two- and three-body interactions with…

We introduce a deep neural network to model in a symmetry preserving way the environmental dependence of the centers of the electronic charge. The model learns from ab-initio density functional theory, wherein the electronic centers are…

Reactive chemistry of molecular hydrogen at surfaces, notably dissociative sticking and hydrogen evolution, plays a crucial role in energy storage and fuel cells. Theoretical studies can help to decipher underlying mechanisms and reaction…