相关论文: Deep Coarse-grained Potentials via Relative Entrop…

Deep neural networks (DNN) have shown remarkable success in a variety of machine learning applications. The capacity of these models (i.e., number of parameters), endows them with expressive power and allows them to reach the desired…

Randomized neural network (RaNN) methods have been proposed for solving various partial differential equations (PDEs), demonstrating high accuracy and efficiency. However, initializing the fixed parameters remains challenging. Additionally,…

The adversarial vulnerability of deep neural networks (DNNs) has been actively investigated in the past several years. This paper investigates the scale-variant property of cross-entropy loss, which is the most commonly used loss function…

Generative Adversarial Networks (GANs) have been used widely to generate large volumes of synthetic data. This data is being utilized for augmenting with real examples in order to train deep Convolutional Neural Networks (CNNs). Studies…

Phase change materials such as Ge$_{2}$Sb$_{2}$Te$_{5}$ (GST) are ideal candidates for next-generation, non-volatile, solid-state memory due to the ability to retain binary data in the amorphous and crystal phases, and rapidly transition…

Recently, graph-based models designed for downstream tasks have significantly advanced research on graph neural networks (GNNs). GNN baselines based on neural message-passing mechanisms such as GCN and GAT perform worse as the network…

An adaptive modeling method (AMM) that couples a deep neural network potential and a classical force field is introduced to address the accuracy-efficiency dilemma faced by the molecular simulation community. The AMM simulated system is…

In this paper we consider Deep Neural Networks (DNNs) with a smooth activation function as surrogates for high-dimensional functions that are somewhat smooth but costly to evaluate. We consider the standard (non-periodic) DNNs as well as…

Catastrophic forgetting (CF) happens whenever a neural network overwrites past knowledge while being trained on new tasks. Common techniques to handle CF include regularization of the weights (using, e.g., their importance on past tasks),…

With the prosperity of mobile devices, the distributed learning approach enabling model training with decentralized data has attracted wide research. However, the lack of training capability for edge devices significantly limits the energy…

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…

Optimal Power Flow (OPF) is a fundamental problem in power systems. It is computationally challenging and a recent line of research has proposed the use of Deep Neural Networks (DNNs) to find OPF approximations at vastly reduced runtimes…

The current success of Graph Neural Networks (GNNs) usually relies on loading the entire attributed graph for processing, which may not be satisfied with limited memory resources, especially when the attributed graph is large. This paper…

Gaussian process (GP) emulator has been used as a surrogate model for predicting force field and molecular potential, to overcome the computational bottleneck of molecular dynamics simulation. Integrating both atomic force and energy in…

Reinforcement learning systems require good representations to work well. For decades practical success in reinforcement learning was limited to small domains. Deep reinforcement learning systems, on the other hand, are scalable, not…

Deep Reinforcement Learning (DRL) solutions are becoming pervasive at the edge of the network as they enable autonomous decision-making in a dynamic environment. However, to be able to adapt to the ever-changing environment, the DRL…

Graph Neural Networks (GNNs) have experienced rapid advancements in recent years due to their ability to learn meaningful representations from graph data structures. Federated Learning (FL) has emerged as a viable machine learning approach…

Generative retrieval (GR) has emerged as a new paradigm in neural information retrieval, offering an alternative to dense retrieval (DR) by directly generating identifiers of relevant documents. In this paper, we theoretically and…

Deep learning using Convolutional Neural Networks (CNNs) has been shown to significantly out-performed many conventional vision algorithms. Despite efforts to increase the CNN efficiency both algorithmically and with specialized hardware,…

Gradient-domain machine learning (GDML) is an accurate and efficient approach to learn a molecular potential and associated force field based on the kernel ridge regression algorithm. Here, we demonstrate its application to learn an…