相关论文: On the equivalence of molecular graph convolution …

We introduce a new method, called CNNAS (convolutional neural networks for atomistic systems), for calculating the total energy of atomic systems which rivals the computational cost of empirical potentials while maintaining the accuracy of…

Graph Convolutional Neural Network (GCNN) is a popular class of deep learning (DL) models in material science to predict material properties from the graph representation of molecular structures. Training an accurate and comprehensive GCNN…

Graph convolutional networks (GCNs) are a widely used method for graph representation learning. We investigate the power of GCNs, as a function of their number of layers, to distinguish between different random graph models on the basis of…

Coarse graining enables the investigation of molecular dynamics for larger systems and at longer timescales than is possible at atomic resolution. However, a coarse graining model must be formulated such that the conclusions we draw from it…

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…

Despite the rapid and significant advancements in deep learning for Quantitative Structure-Activity Relationship (QSAR) models, the challenge of learning robust molecular representations that effectively generalize in real-world scenarios…

Learning graph convolutional networks (GCNs) is an emerging field which aims at generalizing deep learning to arbitrary non-regular domains. Most of the existing GCNs follow a neighborhood aggregation scheme, where the representation of a…

Graph Convolutional Networks (GCNs) are state-of-the-art graph based representation learning models by iteratively stacking multiple layers of convolution aggregation operations and non-linear activation operations. Recently, in…

Condense phase molecular systems organize in wide range of distinct molecular configurations, including amorphous melt and glass as well as crystals often exhibiting polymorphism, that originate from their intricate intra- and…

Graph neural networks (GNNs) are a class of deep models that operate on data with arbitrary topology represented as graphs. We introduce an efficient memory layer for GNNs that can jointly learn node representations and coarsen the graph.…

Graph Convolutional Network (GCN) has experienced great success in graph analysis tasks. It works by smoothing the node features across the graph. The current GCN models overwhelmingly assume that the node feature information is complete.…

Various Graph Neural Networks (GNNs) have been successful in analyzing data in non-Euclidean spaces, however, they have limitations such as oversmoothing, i.e., information becomes excessively averaged as the number of hidden layers…

Equivariant machine learning is an approach for designing deep learning models that respect the symmetries of the problem, with the aim of reducing model complexity and improving generalization. In this paper, we focus on an extension of…

Quantum neural networks (QNNs) leverage quantum entanglement and superposition to enable large-scale parallel linear computation, offering a potential solution to the scalability limits of classical deep learning. However, their practical…

Graph neural networks (GNNs) have demonstrated promising performance across various chemistry-related tasks. However, conventional graphs only model the pairwise connectivity in molecules, failing to adequately represent higher-order…

This paper proposes a new Quantum Spatial Graph Convolutional Neural Network (QSGCNN) model that can directly learn a classification function for graphs of arbitrary sizes. Unlike state-of-the-art Graph Convolutional Neural Network (GCNN)…

Graph Convolutional Network (GCN) has shown remarkable potential of exploring graph representation. However, the GCN aggregating mechanism fails to generalize to networks with heterophily where most nodes have neighbors from different…

We propose the Lanczos network (LanczosNet), which uses the Lanczos algorithm to construct low rank approximations of the graph Laplacian for graph convolution. Relying on the tridiagonal decomposition of the Lanczos algorithm, we not only…

Graph neural networks (GNNs) are designed to process data associated with graphs. They are finding an increasing range of applications; however, as with other modern machine learning techniques, their theoretical understanding is limited.…

There has been a recent surge of interest in using machine learning to approximate density functional theory (DFT) in materials science. However, many of the most performant models are evaluated on large databases of computed properties of,…