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The structure of surfaces and interfaces of silica (SiO2) is investigated by large scale molecular dynamics computer simulations. In the case of a free silica surface, the results of a classical molecular dynamics simulation are compared to…
Using a recently introduced formulation of the ground-state inverse design problem for a targeted lattice [Pi\~neros et al., J. Chem. Phys. 144} 084502 (2016)], we discover purely repulsive and isotropic pair interactions that stabilize…
Complementary-label learning (CLL) is a weakly supervised learning paradigm for multiclass classification, where only complementary labels -- indicating classes an instance does not belong to -- are provided to the learning algorithm.…
User simulation is a valuable methodology for evaluation in Information Retrieval (IR), enabling low-cost experimentation and counterfactual analysis. However, existing simulation frameworks are primarily code-centric libraries that require…
Choice network construction is a critical technique for alleviating structural bias issues in Boolean optimization, equivalence checking, and technology mapping. Previous works on lossless synthesis utilize independent optimization to…
Instance Space Analysis is a methodology to evaluate algorithm performance across diverse problem fields. Through visualisation and exploratory data analysis techniques, Instance Space Analysis offers objective, data-driven insights into…
Computational models have great potential to accelerate bioscience, bioengineering, and medicine. However, it remains challenging to reproduce and reuse simulations, in part, because the numerous formats and methods for simulating various…
This work introduces CLIP, a CUDA-accelerated phase-field lattice Boltzmann framework for simulating immiscible two-phase flows with high density and viscosity ratios in both two- and three-dimensional domains. By leveraging GPU…
Fuzzy logic is an accepted and well-developed approach for constructing verbal models. Fuzzy based methods are getting more popular, while the engineers deal with more daily life tasks. This paper presents a new Python toolkit for Interval…
Epitaxial growth of thin-film heterostructures is generally considered the most successful procedure to obtain interfaces of excellent structural and electronic quality between three-dimensional materials. However, these interfaces can only…
Local governments, as part of 'smart city' initiatives and to promote interoperability, are increasingly incorporating open-source software into their data management, analysis, and visualisation workflows. Python, with its concise and…
We systematically study phase transformations from one helical structure to another. Motivated in part by recent work that relates the presence of compatible interfaces with properties such as the hysteresis and reversibility of a phase…
PySEMTools is a Python-based library for post-processing simulation data produced with high-order hexahedral elements in the context of the spectral element method in computational fluid dynamics. It aims to minimize intermediate steps…
This paper extends the recently obtained complete and continuous map of the Lattice Isometry Space (LISP) to the practical case of dimension 3. A periodic 3-dimensional lattice is an infinite set of all integer linear combinations of basis…
One major challenge in science is to make all results potentially reproducible. Thus, along with the raw data, every step from basic processing of the data, evaluation, to the generation of the figures, has to be documented as clearly as…
Crystal Toolkit is an open source tool for viewing, analyzing and transforming crystal structures, molecules and other common forms of materials science data in an interactive way. It is intended to help beginners rapidly develop web-based…
The remarkable capability of large language models (LLMs) in generating high-quality code has drawn increasing attention in the software testing community. However, existing code LLMs often demonstrate unsatisfactory capabilities in…
We introduce stripe-like quasi-nondiffracting lattices that can be generated via spatial spectrum engineering. The complexity of the spatial shapes of such lattices and the distance of their almost diffractionless propagation depend on the…
A prime goal for this lecture is to provide a reader with a reasonably self-sufficient answer to the question of what interesting effects can happen if you join two dissimilar materials with correlated carriers to construct a sandwich with…
Many biological and physical systems exhibit behaviour at multiple spatial, temporal or population scales. Multiscale processes provide challenges when they are to be simulated using numerical techniques. While coarser methods such as…