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

Quantum machine learning (QML) is promising for potential speedups and improvements in conventional machine learning (ML) tasks (e.g., classification/regression). The search for ideal QML models is an active research field. This includes…

Recently, a novel two-phase framework named mol-infer for inference of chemical compounds with prescribed abstract structures and desired property values has been proposed. The framework mol-infer is primarily based on using mixed integer…

Rapid advancements in machine learning (ML) are transforming materials science by significantly speeding up material property calculations. However, the proliferation of ML approaches has made it challenging for scientists to keep up with…

Neural network (NN) model chemistries (MCs) promise to facilitate the accurate exploration of chemical space and simulation of large reactive systems. One important path to improving these models is to add layers of physical detail,…

The spread of machine learning techniques coupled with the availability of high-quality experimental and numerical data has significantly advanced numerous applications in fluid mechanics. Notable among these are the development of data…

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…

In recent years, with the development of quantum machine learning, quantum neural networks (QNNs) have gained increasing attention in the field of natural language processing (NLP) and have achieved a series of promising results. However,…

Scaling deep learning models has been at the heart of recent revolutions in language modelling and image generation. Practitioners have observed a strong relationship between model size, dataset size, and performance. However,…

We present a three-dimensional graph convolutional network (3DGCN), which predicts molecular properties and biochemical activities, based on 3D molecular graph. In the 3DGCN, graph convolution is unified with learning operations on the…

The ubiquity of fluids in the physical world explains the need to accurately simulate their dynamics for many scientific and engineering applications. Traditionally, well established but resource intensive CFD solvers provide such…

Representing and learning from graphs is essential for developing effective machine learning models tailored to non-Euclidean data. While Graph Neural Networks (GNNs) strive to address the challenges posed by complex, high-dimensional graph…

Neural network potentials (NNPs) enable large-scale molecular dynamics (MD) simulations of systems containing >10,000 atoms with the accuracy comparable to ab initio methods and play a crucial role in material studies. Although NNPs are…

The quantum convolutional neural network (QCNN) is a promising quantum machine learning (QML) model that is expected to achieve quantum advantages in classically intractable problems. However, the QCNN requires a large number of…

Quantitative structure-activity relationship (QSAR) modelling is widely employed in materials science to predict properties of interest and extract useful descriptors for measured properties. In thermal barrier coatings (TBC), QSAR can…

A graph neural network (GNN) approach is introduced in this work which enables mesh-based three-dimensional super-resolution of fluid flows. In this framework, the GNN is designed to operate not on the full mesh-based field at once, but on…

Learning continuous-time dynamics on complex networks is crucial for understanding, predicting and controlling complex systems in science and engineering. However, this task is very challenging due to the combinatorial complexities in the…

New technology for energy storage is necessary for the large-scale adoption of renewable energy sources like wind and solar. The ability to discover suitable catalysts is crucial for making energy storage more cost-effective and scalable.…

Graph Neural Networks (GNNs), a generalization of deep neural networks on graph data have been widely used in various domains, ranging from drug discovery to recommender systems. However, GNNs on such applications are limited when there are…

A graph neural network (GCN) is employed in the deep energy method (DEM) model to solve the momentum balance equation in 3D for the deformation of linear elastic and hyperelastic materials due to its ability to handle irregular domains over…

At present, there are a large number of quantum neural network models to deal with Euclidean spatial data, while little research have been conducted on non-Euclidean spatial data. In this paper, we propose a novel quantum graph…