相关论文: An Extendable Cloud-Native Alloy Property Explorer

The realization of novel technological opportunities given by computational and autonomous materials design requires efficient and effective frameworks. For more than two decades, aflow++ (Automatic-Flow Framework for Materials Discovery)…

Experimental materials data are heterogeneous and include a variety of metadata for processing and characterization conditions, making the implementation of data-driven approaches for developing novel materials difficult. In this paper, we…

Large-scale atomistic simulations rely on interatomic potentials providing an efficient representation of atomic energies and forces. Modern machine-learning (ML) potentials provide the most precise representation compared to electronic…

The rapid discovery of materials is constrained by the lack of large, machine-readable datasets that couple performance metrics with structural context. Existing databases are either small, manually curated, or biased toward first…

Choice of appropriate force field is one of the main concerns of any atomistic simulation that needs to be seriously considered in order to yield reliable results. Since, investigations on mechanical behavior of materials at micro/nanoscale…

Optimization for different tasks like material characterization, synthesis, and functional properties for desired applications over multi-dimensional control parameters need a rapid strategic search through active learning such as Bayesian…

This paper presents an innovative end-to-end workflow for mineral exploration, integrating ambient noise tomography (ANT) and artificial intelligence (AI) to enhance the discovery and delineation of mineral resources essential for the…

In the field of materials science, comprehending material properties is often hindered by the complexity of datasets originating from various sources. This study introduces the Automated Model Training (AMT) Graphical User Interface (GUI),…

We present ChemXploreML, a modular desktop application designed for machine learning-based molecular property prediction. The framework's flexible architecture allows integration of any molecular embedding technique with modern machine…

One compelling vision of the future of materials discovery and design involves the use of machine learning (ML) models to predict materials properties and then rapidly find materials tailored for specific applications. However, realizing…

Prediction of material properties from first principles is often a computationally expensive task. Recently, artificial neural networks and other machine learning approaches have been successfully employed to obtain accurate models at a low…

We introduce ABEL, the Adaptable Beginning-to-End Linac simulation framework developed for agile design studies of plasma-based accelerators and colliders. ABEL's modular architecture allows users to simulate particle acceleration across…

The efficient exploration of expansive material spaces remains a significant challenge in materials science. To address this issue, autonomous material search methods that combine machine learning with ab initio calculations have emerged as…

The use of polymer nanocomposites as gas barrier materials has seen increasing interest, including applications involving hydrogen transport and storage. Better understanding of gas transport through those polymeric systems requires 3D…

Property prediction accuracy has long been a key parameter of machine learning in materials informatics. Accordingly, advanced models showing state-of-the-art performance turn into highly parameterized black boxes missing interpretability.…

We present APQ for efficient deep learning inference on resource-constrained hardware. Unlike previous methods that separately search the neural architecture, pruning policy, and quantization policy, we optimize them in a joint manner. To…

Recent advancements in machine learning (ML) for materials have demonstrated that "simple" materials representations (e.g., the chemical formula alone without structural information) can sometimes achieve competitive property prediction…

Molecular property calculations are the bedrock of chemical physics. High-fidelity \textit{ab initio} modeling techniques for computing the molecular properties can be prohibitively expensive, and motivate the development of…

We perform nanoindentation simulations for both the prototypical face-centered cubic metal copper and the body-centered cubic metal tungsten with a new adaptive-precision description of interaction potentials including different accuracy…

Introduction: Computational modeling has rapidly advanced over the last decades, especially to predict molecular properties for chemistry, material science and drug design. Recently, machine learning techniques have emerged as a powerful…