相关论文: Augmentation of Universal Potentials for Broad App…

Universal machine learning interatomic potentials have emerged as efficient tools for materials simulation, yet their reliability for elastic property prediction remains unclear. Here, we present a systematic benchmark of four uMLIPs --…

Deep neural networks (DNNs) are typically optimized using various forms of mini-batch gradient descent algorithm. A major motivation for mini-batch gradient descent is that with a suitably chosen batch size, available computing resources…

Recent progress towards universal machine-learned interatomic potentials holds considerable promise for materials discovery. Yet the accuracy of these potentials for predicting phase stability may still be limited. In contrast, cluster…

A machine learned interatomic potential for AlN was developed using the ultra-fast force field (UF3) methodology. A strong agreement with density functional theory calculations in predicting key structural and mechanical properties,…

The simulation of large-scale systems with complex electron interactions remains one of the greatest challenges for the atomistic modeling of materials. Although classical force fields often fail to describe the coupling between electronic…

While density functional theory (DFT) serves as a prevalent computational approach in electronic structure calculations, its computational demands and scalability limitations persist. Recently, leveraging neural networks to parameterize the…

We prove a universal approximation property (UAP) for a class of ODENet and a class of ResNet, which are simplified mathematical models for deep learning systems with skip connections. The UAP can be stated as follows. Let $n$ and $m$ be…

Conventional model upgrades for visual search systems require offline refresh of gallery features by feeding gallery images into new models (dubbed as "backfill"), which is time-consuming and expensive, especially in large-scale…

Computational material discovery is under intense study owing to its ability to explore the vast space of chemical systems. Neural network potentials (NNPs) have been shown to be particularly effective in conducting atomistic simulations…

Convolutional Neural Networks (CNNs) are the current de-facto models used for many imaging tasks due to their high learning capacity as well as their architectural qualities. The ubiquitous UNet architecture provides an efficient and…

Existing automatic data augmentation (DA) methods either ignore updating DA's parameters according to the target model's state during training or adopt update strategies that are not effective enough. In this work, we design a novel data…

Using artificial neural-network machine learning (ANN-ML) to generate interatomic potentials has been demonstrated to be a promising approach to address the long-standing challenge of accuracy versus efficiency in molecular dynamics (MD)…

Determining transition states (TSs) of surface reactions is central to understanding and designing heterogeneous catalysts but remains computationally prohibitive with density functional theory (DFT). While machine learning potentials…

The decomposition of arbitrary unitary transformations into sequences of simpler, physically realizable operations is a foundational problem in quantum information science, quantum control, and linear optics. We establish a 1D Quantum Field…

Downward continuation is a critical task in potential field processing, including gravity and magnetic fields, which aims to transfer data from one observation surface to another that is closer to the source of the field. Its effectiveness…

Graph networks are a new machine learning (ML) paradigm that supports both relational reasoning and combinatorial generalization. Here, we develop universal MatErials Graph Network (MEGNet) models for accurate property prediction in both…

Foundational machine learning interatomic potentials that can accurately and efficiently model a vast range of materials are critical for accelerating atomistic discovery. We introduce universal potentials based on the graph atomic cluster…

Optimization of product performance repetitively introduces the need to make products adaptive in a more general sense. This more general idea is often captured under the term 'self-configuration'. Despite the importance of such capability,…

Recent studies reveal striking representational alignment between artificial neural networks (ANNs) and biological brains, leading to proposals that all sufficiently capable systems converge on universal representations of reality. Here, we…

The rapid emergence of universal Machine Learning Interatomic Potentials (uMLIPs) has transformed materials modeling. However, a comprehensive understanding of their generalization behavior across configurational space remains an open…