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

Data augmentation using generative models has emerged as a powerful paradigm for enhancing performance in computer vision tasks. However, most existing augmentation approaches primarily focus on optimizing intrinsic data attributes -- such…

Generative models that produce point clouds have emerged as a powerful tool to represent 3D surfaces, and the best current ones rely on learning an ensemble of parametric representations. Unfortunately, they offer no control over the…

Deep neural networks (DNNs) are essential for performing advanced tasks on edge or mobile devices, yet their deployment is often hindered by severe resource constraints, including limited memory, energy, and computational power. While…

Deep learning has been widely applied and brought breakthroughs in speech recognition, computer vision, and many other domains. The involved deep neural network architectures and computational issues have been well studied in machine…

Artificial Neural Networks (ANN) are already heavily involved in methods and applications for frequent tasks in the field of computational chemistry such as representation of potential energy surfaces (PES) and spectroscopic predictions.…

Detecting subtle defects in window frames, including dents and scratches, is vital for upholding product integrity and sustaining a positive brand perception. Conventional machine vision systems often struggle to identify these defects in…

With the advent of large labelled datasets and high-capacity models, the performance of machine vision systems has been improving rapidly. However, the technology has still major limitations, starting from the fact that different vision…

Machine learning potentials have emerged as a powerful tool to extend the time and length scales of first principles-quality simulations. Still, most machine learning potentials cannot distinguish different electronic spin orientations and…

Computational chemistry has come a long way over the course of several decades, enabling subatomic level calculations particularly with the development of Density Functional Theory (DFT). Recently, machine-learned potentials (MLP) have…

We propose a testable universality hypothesis, asserting that seemingly disparate neural network solutions observed in the simple task of modular addition are unified under a common abstract algorithm. While prior work interpreted…

In this study, we explore the efficacy of advanced pre-trained architectures, such as Vision Transformers (ViT), ConvNeXt, and Swin Transformers in enhancing Federated Domain Generalization. These architectures capture global contextual…

The recently developed Deep Potential [Phys. Rev. Lett. 120, 143001, 2018] is a powerful method to represent general inter-atomic potentials using deep neural networks. The success of Deep Potential rests on the proper treatment of locality…

The piecewise linearity condition on the total energy with respect to the total magnetization of finite quantum systems is derived, using the infinite-separation-limit technique. This generalizes the well-known constancy condition, related…

Machine learning has become ubiquitous in materials modelling and now routinely enables large-scale atomistic simulations with quantum-mechanical accuracy. However, developing machine-learned interatomic potentials requires high-quality…

Machine learning potentials offer a revolutionary, unifying framework for molecular simulations across scales, from quantum chemistry to coarse-grained models. Here, I explore their potential to dramatically improve accuracy and scalability…

Deep neural networks (DNN) have achieved great success in image restoration. However, most DNN methods are designed as a black box, lacking transparency and interpretability. Although some methods are proposed to combine traditional…

Machine Learning (ML)-based force fields are attracting ever-increasing interest due to their capacity to span spatiotemporal scales of classical interatomic potentials at quantum-level accuracy. They can be trained based on high-fidelity…

In the last few years, much efforts have gone into developing universal machine-learning potentials able to describe interactions for a wide range of structures and phases. Yet, as attention turns to more complex materials including alloys,…

Neural operators, serving as physics surrogate models, have recently gained increased interest. With ever increasing problem complexity, the natural question arises: what is an efficient way to scale neural operators to larger and more…

We study a universal approximation property of ODENet and ResNet. The ODENet is a map from an initial value to the final value of an ODE system in a finite interval. It is considered a mathematical model of a ResNet-type deep learning…