Related papers: NEP-CG and NEP-AACG: Efficient coarse-grained and …

Soft condensed matter structures often challenge us with complex many-body phenomena governed by collective modes spanning wide spatial and temporal domains. In order to successfully tackle such problems mesoscopic coarse-grained (CG)…

Generative recommendation (GR) has emerged as a promising paradigm that replaces fragmented, scenario-specific architectures with unified Transformer-based models, exhibiting scaling-law behavior where recommendation quality improves…

For training fully-connected neural networks (FCNNs), we propose a practical approximate second-order method including: 1) an approximation of the Hessian matrix and 2) a conjugate gradient (CG) based method. Our proposed approximate…

Bottom-up coarse-grained (CG) modeling expands the spatial and temporal scales of molecular simulation by seeking a reduced, thermodynamically consistent representation of an atomistic model. Developments in CG theory have largely focused…

Dedicated analog neurocomputing circuits are promising for high-throughput, low power consumption applications of machine learning (ML) and for applications where implementing a digital computer is unwieldy (remote locations; small, mobile,…

Convolutional Neural Networks (CNNs) have shown impressive performance in computer vision tasks such as image classification, detection, and segmentation. Moreover, recent work in Generative Adversarial Networks (GANs) has highlighted the…

We propose a data-driven framework for identifying coarse-grained (CG) Lennard-Jones (LJ) potential parameters in confined systems for simple liquids. Our approach involves the use of a Deep Neural Network (DNN) that is trained to…

While end-to-end neural machine translation (NMT) has achieved impressive progress, noisy input usually leads models to become fragile and unstable. Generating adversarial examples as the augmented data has been proved to be useful to…

Model selection in Gaussian processes scales prohibitively with the size of the training dataset, both in time and memory. While many approximations exist, all incur inevitable approximation error. Recent work accounts for this error in the…

We propose a generalized Langevin dynamics (GLD) technique to construct non-Markovian particle-based coarse-grained models from fine-grained reference simulations and to efficiently integrate them. The proposed GLD model has the form of a…

The majority of research in both training Artificial Neural Networks (ANNs) and modeling learning in biological brains focuses on synaptic plasticity, where learning equates to changing the strength of existing connections. However, in…

By imitating the synaptic connectivity and plasticity of the brain, emerging electronic nanodevices offer new opportunities as the building blocks of neuromorphic systems. One challenge for largescale simulations of computational…

Training networks consisting of biophysically accurate neuron models could allow for new insights into how brain circuits can organize and solve tasks. We begin by analyzing the extent to which the central algorithm for neural network…

Porous media is widely distributed in nature, found in environments such as soil, rock formations, and plant tissues, and is crucial in applications like subsurface oil and gas extraction, medical drug delivery, and filtration systems.…

We assess Gaussian process (GP) regression as a technique to model interatomic forces in metal nanoclusters by analysing the performance of 2-body, 3-body and many-body kernel functions on a set of 19-atom Ni cluster structures. We find…

Using a neural network potential (ANI-1ccx) generated from quantum data on a large data set of molecules and pairs of molecules, isothermal, constant volume simulations demonstrate that the model can be as accurate as ab initio molecular…

Objective: A novel structure based on channel-wise attention mechanism is presented in this paper. Embedding with the proposed structure, an efficient classification model that accepts multi-lead electrocardiogram (ECG) as input is…

The ability to train large-scale neural networks has resulted in state-of-the-art performance in many areas of computer vision. These results have largely come from computational break throughs of two forms: model parallelism, e.g. GPU…

While molecular dynamics (MD) is a very useful computational method for atomistic simulations, modeling the interatomic interactions for reliable MD simulations of real materials has been a long-standing challenge. In 2007, Behler and…

Recent advances in equivariant graph neural networks (GNNs) have made deep learning amenable to developing fast surrogate models to expensive ab initio quantum mechanics (QM) approaches for molecular potential predictions. However, building…