相关论文: Orb: A Fast, Scalable Neural Network Potential

Universal machine-learned interatomic potentials (uMLIPs) offer a promising approach to performing atomistic simulations at near-DFT accuracy with greatly reduced computational cost. Here, we present a new high-temperature benchmarking…

Efficient materials discovery requires reducing costly first-principles calculations for training machine-learned interatomic potentials (MLIPs). We develop an active learning (AL) framework that iteratively selects informative structures…

One of the great challenges of modern science is to faithfully model, and understand, matter at a wide range of scales. Starting with atoms, the vastness of the space of possible configurations poses a formidable challenge to any simulation…

Potassium ion channels are critical components of biology. They conduct potassium ions across the cell membrane with remarkable speed and selectivity. Understanding how they do this is crucially important for applications in neuroscience,…

Deep potentials for molecular dynamics (MD) achieve first-principles accuracy at much lower computational cost. However, their use in large length- and time-scale simulations is limited by their lower speeds compared to analytical atomistic…

Although electrostatics can be incorporated into machine-learned interatomic potentials, existing approaches are computationally very demanding, limiting large-scale, long-time simulations of electrostatics-driven phenomena such as…

Accurate yet transferable machine-learning interatomic potentials (MLIPs) are essential for accelerating materials and chemical discovery. However, most universal MLIPs overfit to narrow datasets or computational protocols, limiting their…

Fast, and accurate prediction of ionic migration barriers ($E_m$) is crucial for designing next-generation battery materials that combine high energy density with facile ion transport. Given the computational costs associated with…

In this paper, we investigate preamble designs for channel estimation, that jointly address the estimation efficiency in terms of MSE of the channel estimates, and the OOB radiation of the transmit preambles. We provide two novel design…

Research on the distribution of prime numbers has revealed a dual character: deterministic in definition yet exhibiting statistical behavior reminiscent of random processes. In this paper we show that it is possible to use an image-focused…

Universal machine learning interatomic potentials (uMLIPs) have emerged as powerful tools for accelerating atomistic simulations, offering scalable and efficient modeling with accuracy close to quantum calculations. However, their…

Machine learning interatomic potentials (MLIPs) enable atomistic simulations with near first-principles accuracy at substantially reduced computational cost, making them powerful tools for large-scale materials modeling. The accuracy of…

Rapid advancements in machine-learning methods have led to the emergence of machine-learning-based interatomic potentials as a new cutting-edge tool for simulating large systems with ab initio accuracy. Still, the community awaits universal…

We propose a predictive neural network architecture that can be utilized to update reference velocity models as inputs to the full waveform inversion. Deep learning models are explored to augment velocity model building workflows during…

Planning collision-free motions for robots with many degrees of freedom is challenging in environments with complex obstacle geometries. Recent work introduced the idea of speeding up the planning by encoding prior experience of successful…

Recent works have shown that deep neural networks can achieve super-human performance in a wide range of image classification tasks in the medical imaging domain. However, these works have primarily focused on classification accuracy,…

Research around Spiking Neural Networks has ignited during the last years due to their advantages when compared to traditional neural networks, including their efficient processing and inherent ability to model complex temporal dynamics.…

In recent years, there have been a surge in applications of neural networks (NNs) in physical sciences. Although various algorithmic advances have been proposed, there are, thus far, limited number of studies that assess the…

We explore in detail a method to solve ordinary differential equations using feedforward neural networks. We prove a specific loss function, which does not require knowledge of the exact solution, to be a suitable standard metric to…

Exponential random graph models (ERGMs) are very flexible for modeling network formation but pose difficult estimation challenges due to their intractable normalizing constant. Existing methods, such as MCMC-MLE, rely on sequential…