相关论文: Extending Shannon's Ionic Radii Database Using Mac…

Modern machine learning models use an ever-increasing number of parameters to train (175 billion parameters for GPT-3) with large datasets to obtain better performance. Bigger is better has been the norm. Optical computing has been…

Radio propagation modeling is essential in telecommunication research, as radio channels result from complex interactions with environmental objects. Recently, Machine Learning has been attracting attention as a potential alternative to…

Predicting properties of crystals from their structures is a fundamental yet challenging task in materials science. Unlike molecules, crystal structures exhibit infinite periodic arrangements of atoms, requiring methods capable of capturing…

One of the principal uses of physical-space sensors in public safety applications is the detection of unsafe conditions (e.g., release of poisonous gases, weapons in airports, tainted food). However, current detection methods in these…

The use of machine learning methods for accelerating the design of crystalline materials usually requires manually constructed feature vectors or complex transformation of atom coordinates to input the crystal structure, which either…

Discovery of high-performance materials and molecules requires identifying extremes with property values that fall outside the known distribution. Therefore, the ability to extrapolate to out-of-distribution (OOD) property values is…

The error propagation among estimated parameters reflects the correlation among the parameters. We study the capability of machine learning of "learning" the correlation of estimated parameters. We show that machine learning can recover the…

Machine learning algorithms based on artificial neural networks have proven very useful for a variety of classification problems. Here we apply them to a well-known problem in crystallography, namely the classification of X-ray diffraction…

Regression machine learning is widely applied to predict various materials. However, insufficient materials data usually leads to a poor performance. Here, we develop a new voting data-driven method that could generally improve the…

We show that the Gaussian Approximation Potential machine learning framework can describe complex magnetic potential energy surfaces, taking ferromagnetic iron as a paradigmatic challenging case. The training database includes total…

X-ray diffraction (XRD) data acquisition and analysis is among the most time-consuming steps in the development cycle of novel thin-film materials. We propose a machine-learning-enabled approach to predict crystallographic dimensionality…

The use of machine learning is becoming increasingly common in computational materials science. To build effective models of the chemistry of materials, useful machine-based representations of atoms and their compounds are required. We…

Materials informatics (MI), emerging from the integration of materials science and data science, is expected to significantly accelerate material development and discovery. The data used in MI are derived from both computational and…

Recently, a Gaussian Process Regression - neural network (GPRNN) hybrid machine learning method was proposed, which is based on additive-kernel GPR in redundant coordinates constructed by rules [J. Phys. Chem. A 127 (2023) 7823]. The method…

Finding new materials with previously unknown atomic structure or materials with optimal set of properties for a specific application greatly benefits from computational modeling. Recently, such screening has been dramatically accelerated…

The kernel ridge regression (KRR) method with Gaussian kernel is used to improve the description of the nuclear charge radius by several phenomenological formulae. The widely used $A^{1/3}$, $N^{1/3}$ and $Z^{1/3}$ formulae, and their…

We introduce a computational database with calculated structural, thermodynamic, electronic, magnetic, and optical properties of 820 one-dimensional materials. The materials are systematically selected and exfoliated from experimental…

Magnetic materials are crucial components of many technologies that could drive the ecological transition, including electric motors, wind turbine generators and magnetic refrigeration systems. Discovering materials with large magnetic…

There has been a recent surge of interest in using machine learning to approximate density functional theory (DFT) in materials science. However, many of the most performant models are evaluated on large databases of computed properties of,…

Machine learning has demonstrated great power in materials design, discovery, and property prediction. However, despite the success of machine learning in predicting discrete properties, challenges remain for continuous property prediction.…