相关论文: OpenMX Viewer: A web-based crystalline and molecul…
The extraction of molecular structures and reaction data from scientific documents is challenging due to their varied, unstructured chemical formats and complex document layouts. To address this, we introduce MolMole, a vision-based deep…
Understanding the spatial arrangements of atom-centered coordination octahedra is crucial for relating structures to properties for many materials families. Traditional case-by-case inspection becomes a prohibitive task for discovering…
Drug discovery aims at designing novel molecules with specific desired properties for clinical trials. Over past decades, drug discovery and development have been a costly and time consuming process. Driven by big chemical data and AI, deep…
Given a large-scale graph with millions of nodes and edges, how to reveal macro patterns of interest, like cliques, bi-partite cores, stars, and chains? Furthermore, how to visualize such patterns altogether getting insights from the graph…
In this paper, we define visual log of a software system as data capturing the interactions between its users and its graphic user interface (GUI), such as screen-shots and screen recordings. We vision that mining such visual log could be…
The use of machine learning methods for accelerating the design of crystalline materials usually requires manually constructed feature vectors or complex transformation of atom coordinates to input the crystal structure, which either…
In recent years, machine learning (ML) has gained significant popularity in the field of chemical informatics and electronic structure theory. These techniques often require researchers to engineer abstract "features" that encode chemical…
The study of granular crystals, metamaterials that consist of closely packed arrays of particles that interact elastically, is a vibrant area of research that combines ideas from disciplines such as materials science, nonlinear dynamics,…
One of the molecular properties most intuitive to the human perception is the geometrical shape. However, when exploring a large chemical space the determination of shape needs to be automated. We present a fast and simple approach to…
I present a new FITS viewer designed to explore 3D spectral line data (in particular HI) and assist with visual source extraction and analysis. Using the artistic software Blender, FRELLED can visualise even large (~600^3 voxels) data sets…
The increased computational and experimental interest in perovskite systems comprising novel phases and reduced dimensionality has greatly expanded the search space for this class of materials. In similar fields, unified frameworks exist…
Three-dimensional (3D) X-ray imaging techniques like tomography and confocal microscopy are crucial for academic and industrial applications. These approaches access 3D information by scanning the sample with respect to the X-ray source.…
3D Gaussians are currently being heavily investigated for their scene modeling and compression abilities. In 3D volumes, their use is being explored for representing dense volumes as sparsely as possible. However, most of these methods…
Scientific visualization tools tend to be flexible in some ways (e.g., for exploring isovalues) while restricted in other ways, such as working only on regular grids, or only on unstructured meshes (as used in the finite element method,…
In this and the associated article 'BioBlender: A Software for Intuitive Representation of Surface Properties of Biomolecules', (Andrei et al) we present BioBlender as a complete instrument for the elaboration of motion (here) and the…
Visibility is a fundamental concept in computational geometry, with numerous applications in surveillance, robotics, and games. This software paper presents T\v{r}iVis, a C++ library developed by the authors for computing numerous…
The Materials Project crystal structure database has been searched for materials possessing layered motifs in their crystal structures using a topology-scaling algorithm. The algorithm identifies and measures the sizes of bonded atomic…
This paper proposes a unified software architecture for visualization and simulation based on a design targeting an N-dimensional space. The contributions of this study are twofold. First, it presents an architectural configuration that…
We study the motion of charged particles constrained to arbitrary two-dimensional curved surfaces but interacting in three-dimensional space via the Coulomb potential. To speed-up the interaction calculations, we use the parallel compute…
Whole-slide multiplex imaging of brain tissue generates massive information-dense images that are challenging to analyze and require custom software. We present an alternative query-driven programming-free strategy using a multiplex visual…