相关论文: Neural Networks Potential from the Bispectrum Comp…

Multiresolution Matrix Factorization (MMF) is unusual amongst fast matrix factorization algorithms in that it does not make a low rank assumption. This makes MMF especially well suited to modeling certain types of graphs with complex…

Metal-organic frameworks (MOFs) are nanoporous compounds composed of metal ions and organic linkers. MOFs play an important role in industrial applications such as gas separation, gas purification, and electrolytic catalysis. Important MOF…

Machine learning force fields (MLFFs) promise to accurately describe the potential energy surface of molecules at the ab initio level of theory with improved computational efficiency. Within MLFFs, equivariant graph neural networks (EQNNs)…

The success of first principles electronic structure calculation for predictive modeling in chemistry, solid state physics, and materials science is constrained by the limitations on simulated length and time scales due to computational…

This study investigates the application of an artificial neural network to predict the complex dielectric properties of granular catalysts commonly used in microwave reaction chemistry. The study utilizes finite element electromagnetic…

The process of design and discovery of new materials can be significantly expedited and simplified if we can learn effectively from available data. Deep learning (DL) approaches have recently received a lot of interest for their ability to…

In the contemporary of deep learning, where models often grapple with the challenge of simultaneously achieving robustness against adversarial attacks and strong generalization capabilities, this study introduces an innovative Local Feature…

Machine learning methods are becoming increasingly important for the development of materials science. In spite of this, the use of image analysis in the development of these systems is still recent and underexplored, especially in…

Metallic spin glass systems, such as dilute magnetic alloys, are characterized by randomly distributed local moments coupled to each other through a long-range electron-mediated effective interaction. We present a scalable machine learning…

Photonic systems for high-performance information processing have attracted renewed interest. Neuromorphic silicon photonics has the potential to integrate processing functions that vastly exceed the capabilities of electronics. We report…

Deep neural networks have shown excellent performance in stereo matching task. Recently CNN-based methods have shown that stereo matching can be formulated as a supervised learning task. However, less attention is paid on the fusion of…

Machine-learning force fields have been increasingly employed in order to extend the possibility of current first-principles calculations. However, the transferability of the obtained potential can not always be guaranteed in situations…

Understanding how structural flexibility affects the properties of metal-organic frameworks (MOFs) is crucial for the design of better MOFs for targeted applications. Flexible MOFs can be studied with molecular dynamics simulations, whose…

We present a novel approach to modelling and learning vector fields from physical systems using neural networks that explicitly satisfy known linear operator constraints. To achieve this, the target function is modelled as a linear…

Machine-learned force fields (ML-FFs) combine the accuracy of ab initio methods with the efficiency of conventional force fields. However, current ML-FFs typically ignore electronic degrees of freedom, such as the total charge or spin…

We propose an approach for exploiting machine learning to approximate electronic fields in crystalline solids subjected to deformation. Strain engineering is emerging as a widely used method for tuning the properties of materials, and this…

Interatomic potentials are essential for driving molecular dynamics (MD) simulations, directly impacting the reliability of predictions regarding the physical and chemical properties of materials. In recent years, machine-learned potentials…

Computational methods that automatically extract knowledge from data are critical for enabling data-driven materials science. A reliable identification of lattice symmetry is a crucial first step for materials characterization and…

By adopting a perspective informed by contemporary liquid state theory, we consider how to train an artificial neural network potential to describe inhomogeneous, disordered systems. We find that neural network potentials based on local…

We evaluate the feasibility of using co-folding models for synthetic data augmentation in training machine learning-based scoring functions (MLSFs) for binding affinity prediction. Our results show that performance gains depend critically…