相关论文: Active learning and element embedding approach in …

Machine learning is changing how we design and interpret experiments in materials science. In this work, we show how unsupervised learning, combined with ab initio modeling, improves our understanding of structural metastability in…

Active nematics are a class of far-from-equilibrium materials characterized by local orientational order of force-generating, anisotropic constitutes. Traditional methods for predicting the dynamics of active nematics rely on hydrodynamic…

Machine learning techniques paired with the availability of massive datasets dramatically enhance our ability to explore the chemical compound space by providing fast and accurate predictions of molecular properties. However, learning on…

Transfer learning increasingly becomes an important tool in handling data scarcity often encountered in machine learning. In the application of high-throughput thickness as a downstream process of the high-throughput optimization of…

In many networks, vertices have hidden attributes, or types, that are correlated with the networks topology. If the topology is known but these attributes are not, and if learning the attributes is costly, we need a method for choosing…

Machine-learning force fields enable an accurate and universal description of the potential energy surface of molecules and materials on the basis of a training set of ab initio data. However, large-scale applications of these methods rest…

Deep artificial neural networks have surpassed human-level performance across a diverse array of complex learning tasks, establishing themselves as indispensable tools in both social applications and scientific research. Despite 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…

Modeling atmospheric chemistry is complex and computationally intense. Given the recent success of Deep neural networks in digital signal processing, we propose a Neural Network Emulator for fast chemical concentration modeling. We consider…

Active learning is a unique abstraction of machine learning techniques where the model/algorithm could guide users for annotation of a set of data points that would be beneficial to the model, unlike passive machine learning. The primary…

Discovery of the molecular candidates for applications in drug targets, biomolecular systems, catalysts, photovoltaics, organic electronics, and batteries, necessitates development of machine learning algorithms capable of rapid exploration…

Structure determination workloads in neutron diffractometry are computationally expensive and routinely require several hours to many days to determine the structure of a material from its neutron diffraction patterns. The potential for…

Neural networks have dramatically increased our capacity to learn from large, high-dimensional datasets across innumerable disciplines. However, their decisions are not easily interpretable, their computational costs are high, and building…

We refine the OrbNet model to accurately predict energy, forces, and other response properties for molecules using a graph neural-network architecture based on features from low-cost approximated quantum operators in the symmetry-adapted…

Machine learning models can be used to predict physical quantities like homogenized elasticity stiffness tensors, which must always be symmetric positive definite (SPD) based on conservation arguments. Two datasets of homogenized elasticity…

The prediction of periodical time-series remains challenging due to various types of data distortions and misalignments. Here, we propose a novel model called Temporal embedding-enhanced convolutional neural Network (TeNet) to learn…

Lead-based perovskite solar cells have reached high efficiencies, but toxicity and lack of stability hinder their wide-scale adoption. These issues have been partially addressed through compositional engineering of perovskite materials, but…

Probabilistic computing has emerged as a viable approach to solve hard optimization problems. Devices with inherent stochasticity can greatly simplify their implementation in electronic hardware. Here, we demonstrate intrinsic stochastic…

Atomistic simulations of properties of materials at finite temperatures are computationally demanding and require models that are more efficient than the ab initio approaches. Machine learning (ML) and artificial intelligence (AI) address…

In the emerging field of mechanical metamaterials, using periodic lattice structures as a primary ingredient is relatively frequent. However, the choice of aperiodic lattices in these structures presents unique advantages regarding failure,…