相关论文: A Materials Map Integrating Experimental and Compu…

Scientific discovery evolves from the experimental, through the theoretical and computational, to the current data-intensive paradigm. Materials science is no exception, especially for computational materials science. In recent years, great…

The limited extrapolative power of structure-based machine learning (ML) models is a critical bottleneck in chemical discovery, particularly for industrial R&D, where navigating uncharted chemical space to find next-generation materials or…

Designing composite materials as per the application requirements is fundamentally a challenging and time consuming task. Here we report the development of a deep neural network based computational framework capable of solving the forward…

Studying materials informatics from a data mining perspective can be beneficial for manufacturing and other industrial engineering applications. Predictive data mining technique and machine learning algorithm are combined to design a…

By combining metal nodes with organic linkers we can potentially synthesize millions of possible metal organic frameworks (MOFs). At present, we have libraries of over ten thousand synthesized materials and millions of in-silico predicted…

Machine learning (ML)-accelerated discovery requires large amounts of high-fidelity data to reveal predictive structure-property relationships. For many properties of interest in materials discovery, the challenging nature and high cost of…

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…

Machine learning (ML) is emerging as a transformative tool for the design of architected materials, offering properties that far surpass those achievable through lab-based trial-and-error methods. However, a major challenge in current…

Conventional wisdom of materials modelling stipulates that both chemical composition and crystal structure are integral in the prediction of physical properties. However, recent developments challenge this by reporting accurate…

We introduce machine learning (ML) models that predict the electronic structure of materials across a wide temperature range. Our models employ neural networks and are trained on density functional theory (DFT) data. Unlike most other ML…

Large language models (LLMs) have demonstrated rapid progress across a wide array of domains. Owing to the very large number of parameters and training data in LLMs, these models inherently encompass an expansive and comprehensive materials…

Machine Learning (ML) has offered innovative perspectives for accelerating the discovery of new functional materials, leveraging the increasing availability of material databases. Despite the promising advances, data-driven methods face…

Over the past decade inter-atomic potentials based on machine-learning (ML) techniques have become an indispensable tool in the atomic-scale modeling of materials. Trained on energies and forces obtained from electronic-structure…

The microstructure is an essential part of materials, storing the genes of materials and having a decisive influence on materials' physical and chemical properties. The material genetic engineering program aims to establish the relationship…

This study introduces MatterVial, an innovative hybrid framework for feature-based machine learning in materials science. MatterVial expands the feature space by integrating latent representations from a diverse suite of pretrained graph…

Materials informatics has emerged as a promisingly new paradigm for accelerating materials discovery and design. It exploits the intelligent power of machine learning methods in massive materials data from experiments or simulations to seek…

The computational prediction of the structure and stability of hybrid organic-inorganic interfaces provides important insights into the measurable properties of electronic thin film devices, coatings, and catalyst surfaces and plays an…

Carbon nitride research has reached a promising point in today's research endeavours with diverse applications including photocatalysis, energy storage, and sensing due to their unique electronic and structural properties. Recent advances…

Machine learning (ML) methods have drawn significant interest in material design and discovery. Graph neural networks (GNNs), in particular, have demonstrated strong potential for predicting material properties. The present study proposes a…

The message-passing mechanism helps Graph Neural Networks (GNNs) achieve remarkable results on various node classification tasks. Nevertheless, the recursive nodes fetching and aggregation in message-passing cause inference latency when…