Related papers: The MAterials Simulation Toolkit (MAST) for atomis…
The "IMP Science Gateway Portal" (http://scigate.imp.kiev.ua) for complex workflow management and integration of distributed computing resources (like clusters, service grids, desktop grids, clouds) is presented. It is created on the basis…
Atomic scale simulations are a key element of modern science in that they allow to understand, and even predict, complex physical or chemical phenomena on the basis of the fundamental laws of nature. Among the different existing atomic…
Adsorption breakthrough modeling often requires complex software environments and scripting, limiting accessibility for many practitioners. We present AIM, a MATLAB-based graphical user interface (GUI) application that streamlines fixed-bed…
Be it for a malicious or legitimate purpose, packing, a transformation that consists in applying various operations like compression or encryption to a binary file, i.e. for making reverse engineering harder or obfuscating code, is widely…
Atom probe tomography (APT) is a burgeoning characterization technique that provides compositional mapping of materials in three-dimensions at near-atomic scale. Since its significant expansion in the past 30 years, we estimate that one…
We design a real-time portrait matting pipeline for everyday use, particularly for "virtual backgrounds" in video conferences. Existing segmentation and matting methods prioritize accuracy and quality over throughput and efficiency, and our…
ArQTiC is an open-source, full-stack software package built for the simulations of materials on quantum computers. It currently can simulate materials that can be modeled by any Hamiltonian derived from a generic, one-dimensional,…
Large language model-based multi-agent systems (LLM-MAS) effectively accomplish complex and dynamic tasks through inter-agent communication, but this reliance introduces substantial safety vulnerabilities. Existing attack methods targeting…
Persistent monitoring of a spatiotemporal fluid process requires data sampling and predictive modeling of the process being monitored. In this paper we present PASST algorithm: Predictive-model based Adaptive Sampling of a Spatio-Temporal…
Academic Clinical Trial Units frequently face fragmented statistical workflows, leading to duplicated effort, limited collaboration, and inconsistent analytical practices. To address these challenges within an oncology Clinical Trial Unit,…
Time resolution is one of the most severe limitations of scanning probe microscopies (SPMs), since the typical image acquisition times are in the order of several seconds or even few minutes. As a consequence, the characterization of…
Molecular dynamics simulations are a powerful tool to study diffusion processes in battery electrolyte and electrode materials. From a single molecular dynamics simulation many properties relevant to diffusion can be obtained, including the…
Numerical simulations of plasma flows are crucial for advancing our understanding of microscopic processes that drive the global plasma dynamics in fusion devices, space, and astrophysical systems. Identifying and classifying particle…
Mutation testing consists of generating test cases that detect faults injected into software (generating mutants) which its original test suite could not. By running such an augmented set of test cases, it may discover actual faults that…
Dataset Distillation is used to create a concise, yet informative, synthetic dataset that can replace the original dataset for training purposes. Some leading methods in this domain prioritize long-range matching, involving the unrolling of…
We consider the problem of generating periodic materials with deep models. While symmetry-aware molecule generation has been studied extensively, periodic materials possess different symmetries, which have not been completely captured by…
The goal of Arbitrary Style Transfer (AST) is injecting the artistic features of a style reference into a given image/video. Existing methods usually focus on pursuing the balance between style and content, whereas ignoring the significant…
This paper presents a generic framework for the numerical simulation of transformation-diffusion processes in complex volume geometric shapes. This work follows a previous one devoted to the simulation of microbial degradation of organic…
We present MAESTRO, an evaluation suite for the testing, reliability, and observability of LLM-based MAS. MAESTRO standardizes MAS configuration and execution through a unified interface, supports integrating both native and third-party MAS…
Machine Learning Interatomic Potentials (MLIP) are a novel in silico approach for molecular property prediction, creating an alternative to disrupt the accuracy/speed trade-off of empirical force fields and density functional theory (DFT).…