相关论文: Accelerated materials property predictions and des…

In recent years, there has been a growing interest in accelerated materials innovation in the context of the process-structure-property chain. In this regard, it is essential to take into account manufacturing processes and tailor materials…

Materials informatics, data-enabled investigation, is a "fourth paradigm" in materials science research after the conventional empirical approach, theoretical science, and computational research. Materials informatics has two essential…

Polymers are diverse and versatile materials that have met a wide range of material application demands. They come in several flavors and architectures, e.g., homopolymers, copolymers, polymer blends, and polymers with additives. Searching…

The machine learning based approaches efficiently solve the goal of searching the best materials candidate for the targeted properties. The search for topological materials using traditional first-principles and symmetry-based methods often…

Machine learning has the potential to accelerate materials discovery by accurately predicting materials properties at a low computational cost. However, the model inputs remain a key stumbling block. Current methods typically use…

Recently supervised machine learning has been ascending in providing new predictive approaches for chemical, biological and materials sciences applications. In this Perspective we focus on the interplay of machine learning algorithm with…

Discovering materials with desirable properties in an efficient way remains a significant problem in materials science. Many studies have tackled this problem by using different sets of information available about the materials. Among them,…

Finding efficient means of fingerprinting microstructural information is a critical step towards harnessing data-centric machine learning approaches. A statistical framework is systematically developed for compressed characterisation of a…

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…

The rapid advancement of machine learning and artificial intelligence (AI)-driven techniques is revolutionizing materials discovery, property prediction, and material design by minimizing human intervention and accelerating scientific…

It is important to develop sustainable processes in materials science and manufacturing that are environmentally friendly. AI can play a significant role in decision support here as evident from our earlier research leading to tools…

Designing functional materials requires a deep search through multidimensional spaces for system parameters that yield desirable material properties. For cases where conventional parameter sweeps or trial-and-error sampling are impractical,…

Machine learning methods have revolutionized the discovery process of new molecules and materials. However, the intensive training process of neural networks for molecules with ever-increasing complexity has resulted in exponential growth…

The prediction of molecular properties is a crucial task in the field of material and drug discovery. The potential benefits of using deep learning techniques are reflected in the wealth of recent literature. Still, these techniques are…

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…

Shape memory alloys are remarkable 'smart' materials used in a broad spectrum of applications, ranging from aerospace to robotics, thanks to their unique thermomechanical coupling capabilities. Given the complex properties of shape memory…

The goal of most materials discovery is to discover materials that are superior to those currently known. Fundamentally, this is close to extrapolation, which is a weak point for most machine learning models that learn the probability…

Amorphous materials are solids that lack long-range atomic order but possess complex short- and medium-range order. Unlike crystalline materials that can be described by unit cells containing few up to hundreds of atoms, amorphous materials…

Machine Learning (ML) has the potential to accelerate discovery of new materials and shed light on useful properties of existing materials. A key difficulty when applying ML in Materials Science is that experimental datasets of material…

Motivated by the problem of fingerprint matching, we present geometric approximation algorithms for matching a pattern point set against a background point set, where the points have angular orientations in addition to their positions.