相关论文: Multi-Task Mixture Density Graph Neural Networks f…

Density functional theory (DFT) calculations determine the relaxed atomic positions and lattice parameters that minimize the formation energy of a structure. We present an equivariant graph neural network (EGNN) model to predict the outcome…

Recent research on graph neural networks (GNNs) has explored mechanisms for capturing local uncertainty and exploiting graph hierarchies to mitigate data sparsity and leverage structural properties. However, the synergistic integration of…

Graphs can model complicated interactions between entities, which naturally emerge in many important applications. These applications can often be cast into standard graph learning tasks, in which a crucial step is to learn low-dimensional…

Buoyancy-driven heat transfer in closed cavities serves as a canonical testbed for thermal design High-fidelity CFD modelling yields accurate thermal field solutions, yet its reliance on expert-crafted physics models, fine meshes, and…

Transforming in-situ transmission electron microscopy (TEM) imaging into a tool for spatially-resolved operando characterization of solid-state reactions requires automated, high-precision semantic segmentation of dynamically evolving…

The successful integration of machine learning models into decision support tools for grid operation hinges on effectively capturing the topological changes in daily operations. Frequent grid reconfigurations and N-k security analyses have…

We propose ArtSAGENet, a novel multimodal architecture that integrates Graph Neural Networks (GNNs) and Convolutional Neural Networks (CNNs), to jointly learn visual and semantic-based artistic representations. First, we illustrate the…

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…

Metal-organic framework (MOFs) are nanoporous materials that could be used to capture carbon dioxide from the exhaust gas of fossil fuel power plants to mitigate climate change. In this work, we design and train a message passing neural…

Deep-learning-based surrogate models provide an efficient complement to numerical simulations for subsurface flow problems such as CO$_2$ geological storage. Accurately capturing the impact of faults on CO$_2$ plume migration remains a…

Machine learning (ML) based materials discovery has emerged as one of the most promising approaches for breakthroughs in materials science. While heuristic knowledge based descriptors have been combined with ML algorithms to achieve good…

Seismic tomography is a methodology to image subsurface properties of the Earth. In order to better interpret the resulting images, it is important to assess uncertainty in the results. Mixture density networks (MDNs) provide an efficient…

Deep learning (DL) advances state-of-the-art reinforcement learning (RL), by incorporating deep neural networks in learning representations from the input to RL. However, the conventional deep neural network architecture is limited in…

Recent advances in molecular representation learning have produced highly effective encodings of molecules for numerous cheminformatics and bioinformatics tasks. However, extracting general chemical insight while balancing predictive…

In this study, we present the Graph Sub-Graph Network (GSN), a novel hybrid image classification model merging the strengths of Convolutional Neural Networks (CNNs) for feature extraction and Graph Neural Networks (GNNs) for structural…

Over the past decade, climate change has become an increasing problem with one of the major contributing factors being carbon dioxide (CO2) emissions; almost 51% of total US carbon emissions are from factories. Current materials used in CO2…

The recent success of graph neural networks has significantly boosted molecular property prediction, advancing activities such as drug discovery. The existing deep neural network methods usually require large training dataset for each…

Moog Inc. has automated the evaluation of copper (Cu) alloy grain size using a deep-learning convolutional neural network (CNN). The proof-of-concept automated image acquisition and batch-wise image processing offers the potential for…

Machine learning (ML) and deep learning (DL) techniques have gained significant attention as reduced order models (ROMs) to computationally expensive structural analysis methods, such as finite element analysis (FEA). Graph neural network…

In this work, we benchmark a variety of single- and multi-task graph neural network (GNN) models against lower-bar and higher-bar traditional machine learning approaches employing human engineered molecular features. We consider four GNN…