相关论文: Local environment-based machine learning for molec…

Time Delay Neural Networks (TDNN)-based methods are widely used in dialect identification. However, in previous work with TDNN application, subtle variant is being neglected in different feature scales. To address this issue, we propose a…

The increasing CO2 level is a critical concern and suitable materials are needed to capture such gases from the environment. While experimental and conventional computational methods are useful in finding such materials, they are usually…

Encoding the electronic structure of molecules using 2-electron reduced density matrices (2RDMs) as opposed to many-body wave functions has been a decades-long quest as the 2RDM contains sufficient information to compute the exact molecular…

Machine learning (ML) is widely used to explore crystal materials and predict their properties. However, the training is time-consuming for deep-learning models, and the regression process is a black box that is hard to interpret. Also, the…

Global climate models (GCMs), typically run at ~100-km resolution, capture large-scale environmental conditions but cannot resolve convection and cloud processes at kilometer scales. Convection-permitting models offer higher-resolution…

Local learning methods are a popular class of machine learning algorithms. The basic idea for the entire cadre is to choose some non-local model family, to train many of them on small sections of neighboring data, and then to `stitch' the…

Molecular sciences address a wide range of problems involving molecules of different types and sizes and their complexes. Recently, geometric deep learning, especially Graph Neural Networks, has shown promising performance in molecular…

We introduce machine learning models of quantum mechanical observables of atoms in molecules. Instant out-of-sample predictions for proton and carbon nuclear chemical shifts, atomic core level excitations, and forces on atoms reach…

The paper presents an innovative methodology for designing frequency selective surface (FSS) based radar absorbing materials using machine learning (ML) technique. In conventional electromagnetic design, unit cell dimensions of FSS are used…

Machine learning (ML) models for molecules and materials commonly rely on a decomposition of the global target quantity into local, atom-centered contributions. This approach is convenient from a computational perspective, enabling…

The harsh environment imposes a unique set of challenges on networking strategies. In such circumstances, the environmental impact on network resources and long-time unattended maintenance has not been well investigated yet. To address…

We briefly summarize the kernel regression approach, as used recently in materials modelling, to fitting functions, particularly potential energy surfaces, and highlight how the linear algebra framework can be used to both predict and train…

The representation of feature space is a crucial environment where data points get vectorized and embedded for subsequent modeling. Thus the efficacy of machine learning (ML) algorithms is closely related to the quality of feature…

Dynamic mode decomposition (DMD) is a widely used data-driven algorithm for predicting the future states of dynamical systems. However, its standard formulation often struggles with poor long-term predictive accuracy. To address this…

We present PPFNet - Point Pair Feature NETwork for deeply learning a globally informed 3D local feature descriptor to find correspondences in unorganized point clouds. PPFNet learns local descriptors on pure geometry and is highly aware of…

We present a scalable machine learning (ML) framework for predicting intensive properties and particularly classifying phases of many-body systems. Scalability and transferability are central to the unprecedented computational efficiency of…

Local atomic environment descriptors (LAEDs) are used in the materials science and chemistry communities, for example, for the development of machine learning interatomic potentials. Despite the fact that LAEDs have been extensively studied…

Owing to its high scalability and computational efficiency, machine learning methods have been increasingly integrated into various scientific research domains, including ab initio-based materials design. It has been demonstrated that, by…

We introduce a local machine-learning method for predicting the electron densities of periodic systems. The framework is based on a numerical, atom-centred auxiliary basis, which enables an accurate expansion of the all-electron density in…

Embedding molecular symmetries into machine-learning models is key for efficient learning of chemico-physical scalar properties, but little evidence on how to extend the same strategy to tensorial quantities exists. Here we formulate a…