相关论文: Graph Convolutional Neural Networks for (QM)ML/MM …

Advances in deep neural network (DNN) based molecular property prediction have recently led to the development of models of remarkable accuracy and generalization ability, with graph convolution neural networks (GCNNs) reporting…

Convolutional Neural Network (CNN) has demonstrated impressive ability to represent hyperspectral images and to achieve promising results in hyperspectral image classification. However, traditional CNN models can only operate convolution on…

Convolutional neural networks (CNNs) leverage the great power in representation learning on regular grid data such as image and video. Recently, increasing attention has been paid on generalizing CNNs to graph or network data which is…

Convolutional Neural Network (CNN) is a popular model in computer vision and has the advantage of making good use of the correlation information of data. However, CNN is challenging to learn efficiently if the given dimension of data or…

The Ice-sheet and Sea-level System Model (ISSM) provides numerical solutions for ice sheet dynamics using finite element and fine mesh adaption. However, considering ISSM is compatible only with central processing units (CPUs), it has…

Learning to reason about relations and dynamics over multiple interacting objects is a challenging topic in machine learning. The challenges mainly stem from that the interacting systems are exponentially-compositional, symmetrical, and…

Accurate prediction of molecular properties is essential in drug discovery and related fields. However, existing graph neural networks (GNNs) often struggle to simultaneously capture both local and global molecular structures. In this work,…

Kohn-Sham Density Functional Theory (KS-DFT) provides the exact ground state energy and electron density of a molecule, contingent on the as-yet-unknown universal exchange-correlation (XC) functional. Recent research has demonstrated that…

A new pairwise hybrid machine-learning/molecular mechanics (ML/MM) potential is introduced that is conceived for application to large, heterogeneous condensed-phase systems. The PhysNet ML method describes monomers and short-range dimer…

Learning representations of molecular structures using deep learning is a fundamental problem in molecular property prediction tasks. Molecules inherently exist in the real world as three-dimensional structures; furthermore, they are not…

Many climate processes are characterized using large systems of nonlinear differential equations; this, along with the immense amount of data required to parameterize complex interactions, means that Earth-System Model (ESM) simulations may…

Heterogeneous molecular entities and their interactions, commonly depicted as a network, are crucial for advancing our systems-level understanding of biology. With recent advancements in high-throughput data generation and a significant…

Many irregular domains such as social networks, financial transactions, neuron connections, and natural language constructs are represented using graph structures. In recent years, a variety of graph neural networks (GNNs) have been…

Graph Neural Networks (GNNs) have demonstrated remarkable results in various real-world applications, including drug discovery, object detection, social media analysis, recommender systems, and text classification. In contrast to their vast…

The rapid development of deep learning has significant implications for the advancement of Computational Fluid Dynamics (CFD). Currently, most pixel-grid-based deep learning methods for flow field prediction exhibit significantly reduced…

Atomistic or ab-initio molecular dynamics simulations are widely used to predict thermodynamics and kinetics and relate them to molecular structure. A common approach to go beyond the time- and length-scales accessible with such…

The burgeoning volume of graph data presents significant computational challenges in training graph neural networks (GNNs), critically impeding their efficiency in various applications. To tackle this challenge, graph condensation (GC) has…

The majority of model-based learned image reconstruction methods in medical imaging have been limited to uniform domains, such as pixelated images. If the underlying model is solved on nonuniform meshes, arising from a finite element method…

Deep learning models have been shown to outperform methods that rely on summary statistics, like the power spectrum, in extracting information from complex cosmological data sets. However, due to differences in the subgrid physics…

Recent progress in Graph Neural Networks (GNNs) for modeling atomic simulations has the potential to revolutionize catalyst discovery, which is a key step in making progress towards the energy breakthroughs needed to combat climate change.…