相关论文: Network analysis of synthesizable materials discov…

Knitting turns yarn, a 1D material, into a 2D fabric that is flexible, durable [1], and can be patterned to adopt a wide range of 3D geometries [2]. Like other mechanical metamaterials [3], the elasticity of knitted fabrics is an emergent…

Materials with bespoke properties have long been identified by computational searches, and their experimental realisation is now coming within reach through autonomous laboratories. Scattering experiments are central to verifying the atomic…

For decades, complex networks, such as social networks, biological networks, chemical networks, technological networks, have been used to study the evolution and dynamics of different kinds of complex systems. These complex systems can be…

Two dimensional (2D) materials have emerged as promising functional materials with many applications such as semiconductors and photovoltaics because of their unique optoelectronic properties. While several thousand 2D materials have been…

In this work, we extend the existing framework of inelastic constitutive artificial neural networks (iCANNs) by incorporating plasticity to increase their applicability to model more complex material behavior. The proposed approach ensures…

With the increasing interplay between experimental and computational approaches at multiple length scales, new research directions are emerging in materials science and computational mechanics. Such cooperative interactions find many…

The combination of data science and materials informatics has significantly propelled the advancement of multi-component compound synthesis research. This study employs atomic-level data to predict miscibility in binary compounds using…

Advanced engineering materials design involves the exploration of massive multidimensional feature spaces, the correlation of materials properties and the processing parameters derived from disparate sources. The search for alternative…

Understanding the origins of complexity is a fundamental challenge with implications for biological and technological systems. Network theory emerges as a powerful tool to model complex systems. Networks are an intuitive framework to…

Successful material selection is critical in designing and manufacturing products for design automation. Designers leverage their knowledge and experience to create high-quality designs by selecting the most appropriate materials through…

The network inference problem consists of reconstructing the edge set of a network given traces representing the chronology of infection times as epidemics spread through the network. This problem is a paradigmatic representative of…

Recurrent feedback connections in the mammalian visual system have been hypothesized to play a role in synthesizing input in the theoretical framework of analysis by synthesis. The comparison of internally synthesized representation with…

Hierarchical tree structures are common in many real-world systems, from tree roots and branches to neuronal dendrites and biologically inspired artificial neural networks, as well as in technological networks for organizing and searching…

In this study, a versatile methodology for initiating polymerization from monomers in highly cross-linked materials is investigated. As polymerization progresses, force-field parameters undergo continuous modification due to the formation…

Many biological materials consist of sparse networks of disordered fibres, embedded in a soft elastic matrix. The interplay between rigid and soft elements in such composite networks leads to mechanical properties that can go far beyond the…

Materials discovery is fundamental to advance next-generation technologies as well as for sustainable and circular economy. Beyond computational screening, generative models are efficient at finding materials with desired properties, via…

In computational materials science, mechanical properties are typically extracted from simulations by means of analysis routines that seek to mimic their experimental counterparts. However, simulated data often exhibit uncertainties that…

Machine learning can accelerate materials discovery. Models perform impressively on many benchmarks. However, strong benchmark performance does not imply that a model learned chemistry. I test a concrete alternative hypothesis: that…

Crystallization is a key step in macromolecular structure determination by crystallography. While a robust theoretical treatment of the process is available, due to the complexity of the system, the experimental process is still largely one…

Understanding structure-property relationships in materials is fundamental in condensed matter physics and materials science. Over the past few years, machine learning (ML) has emerged as a powerful tool for advancing this understanding and…