相关论文: AFLOW-SYM: Platform for the complete, automatic an…
The F-region ionospheric plasma structures are propagating high and or low electron density regions in the Earth ionosphere. These plasma structures can be observed using ground based all-sky airglow imagers which can capture faint airglow…
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…
Modern online mass spectrometry generates multi-terabyte data streams critical for understanding Earth's environmental systems. However, extracting actionable chemical insights from these repositories is impeded by a computational…
The recent advent of autonomous laboratories, coupled with algorithms for high-throughput screening and active learning, promises to accelerate materials discovery and innovation. As these autonomous systems grow in complexity, the demand…
Visual Simultaneous Localization and Mapping (VSLAM) research faces significant challenges due to fragmented toolchains, complex system configurations, and inconsistent evaluation methodologies. To address these issues, we present…
Serial crystallography experiments routinely produce thousands of diffraction patterns from crystals in random orientations. To turn this stream of images into a usable dataset, each pattern must be indexed before integration and merging…
As "2D" materials (i.e. materials just a few atoms thick) continue to gain prominence, understanding their symmetries is critical for unlocking their full potential. In this work, we present comprehensive tables that tabulate the rod group…
Four-dimensional scanning transmission electron microscopy (4D-STEM) enables mapping of diffraction information with nanometer-scale spatial resolution, offering detailed insight into local structure, orientation, and strain. However, as…
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…
Large databases such as aflowlib.org provide valuable data sources for discovering material trends through machine learning. Although a REST API and query language are available, there is a learning curve associated with the AFLUX language…
SYM-ILDL is a numerical software package that computes incomplete $LDL^{T}$ (or `ILDL') factorizations of symmetric indefinite and real skew-symmetric matrices. The core of the algorithm is a Crout variant of incomplete LU (ILU), originally…
Crystal structure generation is fundamental to materials science, enabling the discovery of novel materials with desired properties. While existing approaches leverage Large Language Models (LLMs) through extensive fine-tuning on materials…
Motivation: Alignment-free distance and similarity functions (AF functions, for short) are a well established alternative to two and multiple sequence alignments for many genomic, metagenomic and epigenomic tasks. Due to data-intensive…
Sampling useful three-dimensional molecular structures along with their most favorable conformations is a key challenge in drug discovery. Current state-of-the-art 3D de-novo design flow matching or diffusion-based models are limited to…
Generating high-quality time-series data is challenging because real-world signals often exhibit multimodal patterns and multiscale dynamics, including oscillations and high-frequency variations. Flow Matching (FM) offers an efficient…
To fully leverage the power of image simulation to corroborate and explain patterns and structures in atomic resolution microscopy (e.g., electron and scanning probe), an initial correspondence between the simulation and experimental image…
The perfectly matched layer (PML) formulation is a prominent way of handling radiation problems in unbounded domain and has gained interest due to its simple implementation in finite element codes. However, its simplicity can be advanced…
We study property prediction for crystal materials. A crystal structure consists of a minimal unit cell that is repeated infinitely in 3D space. How to accurately represent such repetitive structures in machine learning models remains…
Selective Laser Melting (SLM) is a powder-bed additive manufacturing technique whose part quality depends critically on feedstock morphology. However, conventional powder characterization methods are low-throughput and qualitative, failing…
(Scanning) transmission electron microscopy ((S)TEM) has significantly advanced materials science but faces challenges in correlating precise atomic structure information with the functional properties of devices due to its time-intensive…