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An explanatory model for the emergence of evolvable units must display emerging structures that (1) preserve themselves in time (2) self-reproduce and (3) tolerate a certain amount of variation when reproducing. To tackle this challenge,…
We present a formulation for high-order generalized periodicity conditions in the context of a high-order electromechanical theory including flexoelectricity, strain gradient elasticity and gradient dielectricity, with the goal of studying…
The integration of machine learning techniques in materials discovery has become prominent in materials science research and has been accompanied by an increasing trend towards open-source data and tools to propel the field. Despite the…
Electrochemistry workflows utilize various instruments and computing systems to execute workflows consisting of electrocatalyst synthesis, testing and evaluation tasks. The heterogeneity of the software and hardware of these ecosystems…
Workflow mining discovers hierarchical process trees from event logs, but it remains unclear why such models satisfy or violate logical properties, or how individual elements contribute to overall behavior. We propose to translate mined…
Traditional methods for the analysis of compositional data consider the log-ratios between all different pairs of variables with equal weight, typically in the form of aggregated contributions. This is not meaningful in contexts where it is…
Chemical tagging seeks to identify unique star formation sites from present-day stellar abundances. Previous techniques have treated each abundance dimension as being statistically independent, despite theoretical expectations that many…
Materials characterization and property measurements are a cornerstone of material science, providing feedback from synthesis to applications. Traditionally, a single sample is used to derive information on a single point in composition…
Analysis of nanoscale short-range chemical and/or structural order via (scanning) transmission electron microscopy (S/TEM) imaging is fundamentally limited by projection of the three dimensional sample, which averages informational along…
The task of crafting procedural programs capable of generating structurally valid 3D shapes easily and intuitively remains an elusive goal in computer vision and graphics. Within the graphics community, generating procedural 3D models has…
In this work, we investigate automatic design composition from multimodal graphic elements. Although recent studies have developed various generative models for graphic design, they usually face the following limitations: they only focus on…
This work demonstrates that the convex hull of formation energies for solid compounds involving elements from hydrogen to uranium admits a remarkably simple description over the 92-dimensional space of chemical compositions, despite the…
Compositional minimisation can be an effective technique to reduce the state space explosion problem. This technique considers a parallel composition of several processes. In its simplest form, each sequential process is replaced by an…
Compositional data, such as human gut microbiomes, consist of non-negative variables whose only the relative values to other variables are available. Analyzing compositional data such as human gut microbiomes needs a careful treatment of…
Data mining is a recognized predictive tool in a variety of areas ranging from bioinformatics and drug design to crystal structure prediction. In the present study, an electronic structure implementation has been combined with structural…
A hallmark of human intelligence is the ability to construct self-contained chunks of knowledge and reuse them in novel combinations for solving different problems. Learning such compositional structures has been a challenge for artificial…
A central challenge in materials science is characterizing chemical processes that are elusive to direct measurement, particularly in functional materials operating under realistic conditions. Here, we demonstrate that mechanical strain…
Chemical disorder, originating from the mixed occupation of crystallographic sites by multiple elements, is widespread in alloys, ceramics, and compositionally complex materials, where short- and long-range orderings can strongly influence…
Stellar abundances of elements with production channels that are metallicity-dependent (most notably aluminium) have provided an empirical route for separating different Galactic components. We present 'single-zone' analytic solutions for…
Biomolecules composed of a limited set of chemical building blocks can co-localize into distinct, spatially segregated compartments known as biomolecular condensates. While many condensates are known to form spontaneously via phase…