相关论文: Why Physics Still Matters: Improving Machine Learn…

Traditional design cycles for new materials and assemblies have two fundamental drawbacks. The underlying physical relationships are often too complex to be precisely calculated and described. Aside from that, many unknown uncertainties,…

Predicting the outcome of liquid droplet collisions is an extensively studied phenomenon but the current physics based models for predicting the outcomes are poor (accuracy $\approx 43\%$). The key weakness of these models is their limited…

Graph Neural Networks (GNNs) have been widely employed for feature representation learning in molecular graphs. Therefore, it is crucial to enhance the expressiveness of feature representation to ensure the effectiveness of GNNs. However, a…

Force chains, which are quasi-linear self-organised structures carrying large stresses, are ubiquitous in jammed amorphous materials, such as granular materials, foams, emulsions or even assemblies of cells. Predicting where they will form…

The investigation of finite temperature properties using Monte-Carlo (MC) methods requires a large number of evaluations of the system's Hamiltonian to sample the phase space needed to obtain physical observables as function of temperature.…

This study presents a deep learning approach to predicting structural and electronic properties of materials using Graph Neural Networks (GNNs). Leveraging data from the Materials Project database, we construct graph representations of…

Graph neural networks (GNNs) have attracted much attention due to their ability to leverage the intrinsic geometries of the underlying data. Although many different types of GNN models have been developed, with many benchmarking procedures…

Prediction and discovery of new materials with desired properties are at the forefront of quantum science and technology research. A major bottleneck in this field is the computational resources and time complexity related to finding new…

While copper-graphene (Cu/Gr) composites have been promising materials due to their theoretically high strength and conductivity, their design has been hampered by the large number of variables affecting their properties. We applied four…

The recent explosion of machine learning (ML) and artificial intelligence (AI) shows great potential in the breakthrough of metal additive manufacturing (AM) process modeling. However, the success of conventional machine learning tools in…

In Automatic Speech Recognition, GMM-HMM had been widely used for acoustic modelling. With the current advancement of deep learning, the Gaussian Mixture Model (GMM) from acoustic models has been replaced with Deep Neural Network, namely…

Machine learning methods have revolutionized the discovery process of new molecules and materials. However, the intensive training process of neural networks for molecules with ever-increasing complexity has resulted in exponential growth…

Recent studies have shown that deep neural networks (DNNs) perform significantly better than shallow networks and Gaussian mixture models (GMMs) on large vocabulary speech recognition tasks. In this paper, we argue that the improved…

The graph neural network (GNN) has been a powerful deep-learning tool in chemistry domain, due to its close connection with molecular graphs. Most GNN models collect and update atom and molecule features from the fed atom (and, in some…

Predicting molecular properties (e.g., atomization energy) is an essential issue in quantum chemistry, which could speed up much research progress, such as drug designing and substance discovery. Traditional studies based on density…

The quest for efficient and robust deep learning models for molecular systems representation is increasingly critical in scientific exploration. The advent of message passing neural networks has marked a transformative era in graph-based…

The use of machine learning in Structural Health Monitoring is becoming more common, as many of the inherent tasks (such as regression and classification) in developing condition-based assessment fall naturally into its remit. This chapter…

Determining the stability of molecules and condensed phases is the cornerstone of atomistic modelling, underpinning our understanding of chemical and materials properties and transformations. Here we show that a machine learning model,…

This study investigates whether Physically Recurrent Neural Networks (PRNNs), a recent surrogate model for heterogeneous materials, trained on a micromodel with fixed material parameters, can maintain accuracy for varying material…

Pre-trained Language Models have emerged as promising tools for predicting molecular properties, yet their development is in its early stages, necessitating further research to enhance their efficacy and address challenges such as…