Related papers: MADAS -- A Python framework for assessing similari…
The dynamic mode decomposition (DMD) is a simple and powerful data-driven modeling technique that is capable of revealing coherent spatiotemporal patterns from data. The method's linear algebra-based formulation additionally allows for a…
High-dimensional classification has become an increasingly important problem. In this paper we propose a "Multivariate Adaptive Stochastic Search" (MASS) approach which first reduces the dimension of the data space and then applies a…
The Sand Atlas is a publicly accessible repository dedicated to the collection, processing, and sharing of high-resolution 3D models of sand-sized particles. This dataset offers valuable insights into the morphology of a wide variety of…
During the past decade, metal additive manufacturing (MAM) has experienced significant developments and gained much attention due to its ability to fabricate complex parts, manufacture products with functionally graded materials, minimize…
This paper is to build a primitive framework for a new possible extended system of real mathematical analysis - the Isomorphic Mathematical Analysis System (IMAS). It is based on some new concepts: e.g. isomorphic frame,…
A Materials Project based open-source Python tool, MPInterfaces, has been developed to automate the high-throughput computational screening and study of interfacial systems. The framework encompasses creation and manipulation of interface…
Pattern matching is a powerful tool for symbolic computations. Applications include term rewriting systems, as well as the manipulation of symbolic expressions, abstract syntax trees, and XML and JSON data. It also allows for an intuitive…
Scientific reasoning in materials science requires integrating multimodal experimental evidence with underlying physical theory. Existing benchmarks make it difficult to assess whether incorporating visual experimental data during…
With the continued digitization of societal processes, we are seeing an explosion in available data. This is referred to as big data. In a research setting, three aspects of the data are often viewed as the main sources of challenges when…
This paper introduces $\textit{arfpy}$, a python implementation of Adversarial Random Forests (ARF) (Watson et al., 2023), which is a lightweight procedure for synthesizing new data that resembles some given data. The software…
Developing a suitable Deep Neural Network (DNN) often requires significant iteration, where different model versions are evaluated and compared. While metrics such as accuracy are a powerful means to succinctly describe a model's…
Approaches form the foundation for conducting scientific research. Querying approaches from a vast body of scientific papers is extremely time-consuming, and without a well-organized management framework, researchers may face significant…
The freud Python package is a powerful library for analyzing simulation data. Written with modern simulation and data analysis workflows in mind, freud provides a Python interface to fast, parallelized C++ routines that run efficiently on…
The notion of individual fairness requires that similar people receive similar treatment. However, this is hard to achieve in practice since it is difficult to specify the appropriate similarity metric. In this work, we attempt to learn…
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…
We developed a method for measuring the similarity between materials, focusing on specific physical properties. The obtained information can be utilized to understand the underlying mechanisms and to support the prediction of the physical…
Machine-learning interatomic potentials (MLIPs) have greatly extended the reach of atomic-scale simulations, offering the accuracy of first-principles calculations at a fraction of the cost. Leveraging large quantum mechanical databases and…
We introduce STRAUSS (Sonification Tools and Resources for Analysis Using Sound Synthesis) a modular, self-contained and flexible Python sonification package, operating in a free and open source (FOSS) capacity. STRAUSS is intended to be a…
Python is a particularly appealing language to carry out data analysis, owing in part to its user-friendly character as well as its access to well maintained and powerful libraries like NumPy and SciPy. Still, for the purpose of analyzing…
Machine learning (ML) models rely heavily on consistent and accurate performance metrics to evaluate and compare their effectiveness. However, existing libraries often suffer from fragmentation, inconsistent implementations, and…