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Currently, identification of crystallization pathways in polymers is being carried out using molecular simulation-based data on a preset cut-off point on a single order parameter (OP) to define nucleated or crystallized regions. Aside from…

AFM is a technique widely applied in the nanoscale characterisation of polymers and their surface properties. With nano-FTIR and IR-sSNOM imaging an optical dimension is added to this technique that allows for straightforward high…

Nanoparticle superlattices consisting of ordered arrangements of nanoparticles exhibit unique optical, magnetic, and electronic properties arising from nanoparticle characteristics as well as their collective behaviors. Understanding how…

Raman spectroscopy serves as a powerful and reliable tool for analyzing the chemical information of substances. The integration of Raman spectroscopy with deep learning methods enables rapid qualitative and quantitative analysis of…

Machine learning (ML) offers considerable promise for the design of new molecules and materials. In real-world applications, the design problem is often domain-specific, and suffers from insufficient data, particularly labeled data, for ML…

This article proposes an active learning method for high dimensional data, based on intrinsic data geometries learned through diffusion processes on graphs. Diffusion distances are used to parametrize low-dimensional structures on the…

Conformation-dependent design of polymer sequences can be considered as a tool to control macromolecular self-assembly. We consider the monomer unit sequences created via the modification of polymers in a homogeneous melt in accordance with…

We use machine learning (ML) to infer stress and plastic flow rules using data from repre- sentative polycrystalline simulations. In particular, we use so-called deep (multilayer) neural networks (NN) to represent the two response…

Copper nanoparticles (Cu NPs) have a broad applicability, yet their synthesis is sensitive to subtle changes in reaction parameters. This sensitivity, combined with the time- and resource-intensive nature of experimental optimization, poses…

Automatic image annotation is one of the most challenging problems in machine vision areas. The goal of this task is to predict number of keywords automatically for images captured in real data. Many methods are based on visual features in…

Nonlinear balanced truncation is a model order reduction technique that reduces the dimension of nonlinear systems in a manner that accounts for either open- or closed-loop observability and controllability aspects of the system. Two…

In crystalline nanoparticles the Raman peak is downshifted with respect to the bulk material and has asymmetric broadening. These effects are straightly related to the finite size of nanoparticles, giving the perspective to use the Raman…

Convolutional neural networks (CNNs) are widely used for image recognition and text analysis, and have been suggested for application on one-dimensional data as a way to reduce the need for pre-processing steps. Pre-processing is an…

The ability to automatically estimate the quality and coverage of the samples produced by a generative model is a vital requirement for driving algorithm research. We present an evaluation metric that can separately and reliably measure…

Machine learning (ML) has become a versatile tool for analyzing anomalous diffusion trajectories, yet most existing pipelines are trained on large collections of simulated data. In contrast, experimental trajectories, such as those from…

Artificial intelligence-based methods are becoming increasingly effective at screening libraries of polymers down to a selection that is manageable for experimental inquiry. The vast majority of presently adopted approaches for polymer…

The speckle pattern produced when a laser is scattered by a disordered medium has recently been shown to give a surprisingly accurate or broadband measurement of wavelength. Here it is shown that deep learning is an ideal approach to…

A common belief in high-dimensional data analysis is that data are concentrated on a low-dimensional manifold. This motivates simultaneous dimension reduction and regression on manifolds. We provide an algorithm for learning gradients on…

Three-color coherent anti-Stokes Raman scattering represents non-degenerate four wave mixing process that includes both a non-resonant and resonant processes, the contributions of which depend on how the molecular vibrational modes are…

Ladder polymers, known for their rigid, ladder-like structures, exhibit exceptional thermal stability and mechanical strength, positioning them as candidates for advanced applications. However, accurately determining their structure from…