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Machine learning (ML) is increasingly becoming a common tool in computational chemistry. At the same time, the rapid development of ML methods requires a flexible software framework for designing custom workflows. MLatom 3 is a program…
CP2K is a versatile open-source software package for simulations across a wide range of atomistic systems, from isolated molecules in the gas phase to low-dimensional functional materials and interfaces, as well as highly symmetric…
In recent IoT (Internet of Things) and Web 2.0 technologies, a critical problem arises with respect to storing and processing the large amount of collected data. In this paper we develop and evaluate distributed infrastructures for storing…
Processing-In-Memory (PIM) is a novel approach that augments existing DRAM memory chips with lightweight logic. By allowing to offload computations to the PIM system, this architecture allows for circumventing the data-bottleneck problem…
The paper discusses the basic principles and the architecture of the software toolkit for constructing knowledge-based systems which can be used cooperatively over computer networks and also embedded into larger software systems in…
Time series imputation models have traditionally been developed using complete datasets with artificial masking patterns to simulate missing values. However, in real-world infrastructure monitoring, practitioners often encounter datasets…
The Probe-Particle Model combine theories designed for the simulation of scanning probe microscopy experiments, employing non-reactive, flexible tip apices to achieve sub-molecular resolution. In the article we present the latest version of…
Automatic generation of Building Information Models (BIM) from building scans is a key challenge in architecture and construction. We present a modular pipeline for generating IFC-compliant BIM from 3D point clouds. The hybrid approach…
We present a generalized version of the ITIM algorithm for the identification of interfacial molecules, which is able to treat arbitrarily shaped interfaces. The algorithm exploits the similarities between the concept of probe sphere used…
FLAME is a software package to perform a wide range of atomistic simulations for exploring the potential energy surfaces (PES) of complex condensed matter systems. The range of methods include molecular dynamics simulations to sample free…
Background: With the ever increasing use of computational models in the biosciences, the need to share models and reproduce the results of published studies efficiently and easily is becoming more important. To this end, various standards…
We discuss here our vision for an Open-Science platform for computational Materials Science. Such a platform needs to rely on three pillars, consisting of 1) open data generation tools (including the simulation codes, the scientific…
The COMPARE Ecosystem aims to improve the compatibility and benchmarking of open-source products for robot manipulation through a series of activities. One such activity is the development of standards and guidelines to specify…
Many modern workloads, such as neural networks, databases, and graph processing, are fundamentally memory-bound. For such workloads, the data movement between main memory and CPU cores imposes a significant overhead in terms of both latency…
Using on-demand processing pipelines to generate virtual geospatial products is beneficial to optimizing resource management and decreasing processing requirements and data storage space. Additionally, pre-processed products improve data…
The ability to rapidly evaluate materials properties through atomistic simulation approaches is the foundation of many new artificial intelligence-based approaches to materials identification and design. This depends on the availability of…
Recent advances in silicon photonics promise to revolutionize modern technology by improving performance of everyday devices in multiple fields. However, as the industry moves into a mass fabrication phase, the problem of effective testing…
Processing-in-DRAM (DRAM-PIM) has emerged as a promising technology for accelerating memory-intensive operations in modern applications, such as Large Language Models (LLMs). Despite its potential, current software stacks for DRAM-PIM face…
With the rapid progress of large language models (LLMs), financial information retrieval has become a critical industrial application. Extracting task-relevant information from lengthy financial filings is essential for both operational and…
Open-source electromagnetic design software, Elmer FEM, was interfaced with data analytics toolkit, Dakota. Furthermore, the coupled software was validated against a benchmark test. The interface developed provides a unified open-source…