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We present a graph random walk (GRW) method for the study of charge transport properties of complex molecular materials in the time-of-flight regime. The molecules forming the material are represented by the vertices of a directed weighted…
Graph Neural Networks have rapidly advanced in materials science and chemistry,with their performance critically dependent on comprehensive representations of crystal or molecular structures across five dimensions: elemental information,…
This research work introduces the DFT through FP-LAPW+lo technique in WIEN2k software to obtain information about structural, thermoelectric, and optoelectronic characteristics of CaZnC and CaZnSi materials. The structural optimization was…
Calculations of the photonic band structure, transmission coefficients, and quality factors of various two-dimensional, periodic and aperiodic, dielectric photonic crystals by using the finite element method (FEM) are reported. The…
We propose a learning framework for graph kernels, which is theoretically grounded on regularizing optimal transport. This framework provides a novel optimal transport distance metric, namely Regularized Wasserstein (RW) discrepancy, which…
The ability to align points across two related yet incomparable point clouds (e.g. living in different spaces) plays an important role in machine learning. The Gromov-Wasserstein (GW) framework provides an increasingly popular answer to…
Crystal structure prediction is now playing an increasingly important role in discovery of new materials. Global optimization methods such as genetic algorithms (GA) and particle swarm optimization (PSO) have been combined with first…
Gromov-Wasserstein (GW) distances are combinations of Gromov-Hausdorff and Wasserstein distances that allow the comparison of two different metric measure spaces (mm-spaces). Due to their invariance under measure- and distance-preserving…
Graph neural networks (GNNs) have been applied to a large variety of applications in materials science and chemistry. Here, we recapitulate the graph construction for crystalline (periodic) materials and investigate its impact on the GNNs…
Gromov-Wasserstein distance has found many applications in machine learning due to its ability to compare measures across metric spaces and its invariance to isometric transformations. However, in certain applications, this invariance…
Non-invasive flow measurement techniques, such as particle tracking velocimetry, resolve 3D velocity fields by pairing tracer particle positions in successive time steps. These trajectories are crucial for evaluating physical quantities…
We propose a novel fused Gromov-Wasserstein alignment method to jointly learn the Hawkes processes in different event spaces, and align their event types. Given two Hawkes processes, we use fused Gromov-Wasserstein discrepancy to measure…
Unbalanced optimal transport (UOT) provides a flexible way to match or compare nonnegative finite Radon measures. However, UOT requires a predefined ground transport cost, which may misrepresent the data's underlying geometry. Choosing such…
Aligning EM density maps and fitting atomic models are essential steps in single particle cryogenic electron microscopy (cryo-EM), with recent methods leveraging various algorithms and machine learning tools. As aligning maps remains…
Functionally graded materials (FGMs) exhibit continuous property variations that enable unique functionalities and provide efficient platforms for systematic property optimization. Here, we report the fabrication of FGMs with graded…
The constant demand for new functional materials calls for efficient strategies to accelerate the materials design and discovery. In addressing this challenge, machine learning generative models can offer promising opportunities since they…
In this article, we propose a new method named fused mixed graphical model (FMGM), which can infer network structures for dichotomous phenotypes. We assumed that the interplay of different omics markers is associated with disease status and…
Crystalline materials are widely used in technological applications, yet their discovery remains a significant challenge. As their properties are driven by structure, crystal structure prediction (CSP) methods play a central role in…
Comparing metric measure spaces (i.e. a metric space endowed with aprobability distribution) is at the heart of many machine learning problems. The most popular distance between such metric measure spaces is theGromov-Wasserstein (GW)…
Gaussian Graphical Models (GGMs) or Gauss Markov random fields are widely used in many applications, and the trade-off between the modeling capacity and the efficiency of learning and inference has been an important research problem. In…