Related papers: MESS: Modern Electronic Structure Simulations
An early-stage version of simulation package ' ELSES' (Extra-Large-Scale Electronic-Structure calculation) is developed for electronic structure and dynamics of large systems, particularly, nm-scale or 10nm-scale systems (www.elses.jp).…
Manufacturing Execution Systems (MES) optimize production and business processes at the same time. However, the engineering and specification of MES is a challenging, interdisciplinary process. Especially IT and production experts with…
Context: Advancements in machine learning (ML) lead to a shift from the traditional view of software development, where algorithms are hard-coded by humans, to ML systems materialized through learning from data. Therefore, we need to…
In-situ Electron Energy Loss Spectroscopy (EELS) is an instrumental technique that has traditionally been used to understand how the choice of materials processing has the ability to change local structure and composition. However, more…
Scanning Transmission Electron Microscopy (STEM) coupled with Electron Energy Loss Spectroscopy (EELS) presents a powerful platform for detailed material characterization via rich imaging and spectroscopic data. Modern electron microscopes…
Understanding the applicability and limitations of electronic-structure methods needs careful and efficient comparison with accurate reference data. Knowledge of the quality and errors of electronic-structure calculations is crucial to…
Massively multilingual sentence representation models, e.g., LASER, SBERT-distill, and LaBSE, help significantly improve cross-lingual downstream tasks. However, the use of a large amount of data or inefficient model architectures results…
Context: Machine learning (ML)-enabled systems are being increasingly adopted by companies aiming to enhance their products and operational processes. Objective: This paper aims to deliver a comprehensive overview of the current status quo…
Significant progress has been made in scene understanding which seeks to build 3D, metric and object-oriented representations of the world. Concurrently, reinforcement learning has made impressive strides largely enabled by advances in…
Regular, automated testing is a foundational principle of modern software development. Numerous widely-used continuous integration systems exist, but they are often not suitable for the unique needs of scientific simulation software. Here…
Molecular simulation is a scientific tool dealing with challenges in material science and biology. This is reflected in a permanent development and enhancement of algorithms within scientific simulation packages. Here, we present…
As data science and machine learning methods are taking on an increasingly important role in the materials research community, there is a need for the development of machine learning software tools that are easy to use (even for nonexperts…
In this paper we introduce the new and planned features of Easy Java/JavaScript Simulations (EJS) to support Learning Analytics (LA) and Educational Data Mining (EDM) research and practice in the use of simulations for the teaching and…
We substantially update the capabilities of the open-source software instrument Modules for Experiments in Stellar Astrophysics (MESA). MESA can now simultaneously evolve an interacting pair of differentially rotating stars undergoing…
In the last couple of years we have witnessed an enormous increase of machine learning (ML) applications. More and more program functions are no longer written in code, but learnt from a huge amount of data samples using an ML algorithm.…
Structural equation modeling (SEM) is a popular tool in the social and behavioural sciences, where it is being applied to ever more complex data types. The high-dimensional data produced by modern sensors, brain images, or (epi)genetic…
Designing safe and sustainable chemicals is critical to combat chemical pollution in our environment. Machine learning (ML) methods have been developed to aid with de novo molecule design. However, data on the environmental impacts of…
An early-stage version of simulation package is developed for electronic structure calculation and dynamics of atom process in large-scale systems, particularly, nm-scale or 10nm-scale systems. We adopted the Extensible Markup Language…
Developing modern systems software is a complex task that combines business logic programming and Software Performance Engineering (SPE). The later is an experimental and labor-intensive activity focused on optimizing the system for a given…
Potential Energy Surfaces (PESs) are an indispensable tool to investigate, characterise and understand chemical and biological systems in the gas and condensed phases. Advances in Machine Learning (ML) methodologies have led to the…