Related papers: Learning neural network potentials from experiment…

Recent advances in molecular representation integrates molecular topological and visual modalities, opening new avenues for precise Molecular Relational Learning (MRL). Existing MRL methods focus on intra-domain modeling, and their inherent…

Following our previous work (J. Phys. Chem. Lett., 2026, 17, 5, 1288-1295), we propose the DMTS-NC approach, a distilled multi-time-step (DMTS) strategy using non-conservative (NC) forces to further accelerate atomistic molecular dynamics…

Cyber security has grown up to be a hot issue in recent years. How to identify potential malware becomes a challenging task. To tackle this challenge, we adopt deep learning approaches and perform flow detection on real data. However, real…

Neural ordinary differential equations (NODEs) treat computation of intermediate feature vectors as trajectories of ordinary differential equation parameterized by a neural network. In this paper, we propose a novel model, delay…

Deep neural networks (DNNs) have achieved exceptional performance across various fields by learning complex, nonlinear mappings from large-scale datasets. However, they face challenges such as high memory requirements and computational…

We consider a data-driven newsvendor problem, where one has access to past demand data and the associated feature information. We solve the problem by estimating the target quantile function using a deep neural network (DNN). The remarkable…

Deep neural networks (DNNs) depend on the storage of a large number of parameters, which consumes an important portion of the energy used during inference. This paper considers the case where the energy usage of memory elements can be…

Balanced data is required for deep neural networks (DNNs) when learning to perform power system stability assessment. However, power system measurement data contains relatively few events from where power system dynamics can be learnt. To…

Deep neural networks (DNNs) have achieved extraordinary performance in solving different tasks in various fields. However, the conventional DNN model is steadily approaching the ground-truth value through loss backpropagation. In some…

Quantum mechanical methods like Density Functional Theory (DFT) are used with great success alongside efficient search algorithms for studying kinetics of reactive systems. However, DFT is prohibitively expensive for large scale…

In differentially private (DP) tabular data synthesis, the consensus is that statistical models are better than neural network (NN)-based methods. However, we argue that this conclusion is incomplete and overlooks the challenge of densely…

Deep neural networks (DNNs) are poorly calibrated when trained in conventional ways. To improve confidence calibration of DNNs, we propose a novel training method, distance-based learning from errors (DBLE). DBLE bases its confidence…

Partial differential equations (PDEs) play a crucial role in studying a vast number of problems in science and engineering. Numerically solving nonlinear and/or high-dimensional PDEs is often a challenging task. Inspired by the traditional…

In real applications, different computation-resource devices need different-depth networks (e.g., ResNet-18/34/50) with high-accuracy. Usually, existing methods either design multiple networks and train them independently, or construct…

Resistive random-access memory (RRAM) is widely recognized as a promising emerging hardware platform for deep neural networks (DNNs). Yet, due to manufacturing limitations, current RRAM devices are highly susceptible to hardware defects,…

The computation and storage requirements for Deep Neural Networks (DNNs) are usually high. This issue limits their deployability on ubiquitous computing devices such as smart phones, wearables and autonomous drones. In this paper, we…

Differentiable particle filters are an emerging class of particle filtering methods that use neural networks to construct and learn parametric state-space models. In real-world applications, both the state dynamics and measurements can…

Label-free tomographic microscopy offers a compelling means to visualize three-dimensional (3D) refractive index (RI) distributions from two-dimensional (2D) intensity measurements. However, limited forward-model accuracy and the ill-posed…

For the purpose of effective suppression of the cycle-skipping phenomenon in full waveform inversion (FWI), we developed a Deep Neural Network (DNN) approach to predict the absent low-frequency components by exploiting the implicit relation…

We introduce the "NoBackTrack" algorithm to train the parameters of dynamical systems such as recurrent neural networks. This algorithm works in an online, memoryless setting, thus requiring no backpropagation through time, and is scalable,…