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Cutting Materials in Half: A Graph Theory Approach for Generating Crystal Surfaces and Its Prediction of 2D Zeolites

Related publications (45)

Scalable maximal subgraph mining with backbone-preserving graph convolutions

Karl Aberer, Thanh Trung Huynh, Quoc Viet Hung Nguyen, Thành Tâm Nguyên

Maximal subgraph mining is increasingly important in various domains, including bioinformatics, genomics, and chemistry, as it helps identify common characteristics among a set of graphs and enables their classification into different categories. Existing ...

ELSEVIER SCIENCE INC2023

What do we talk about, when we talk about single-crystal termination-dependent selectivity of Cu electrocatalysts for CO2 reduction? A data-driven retrospective

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We mine from the literature experimental data on the CO2 electrochemical reduction selectivity of Cu single crystal surfaces. We then probe the accuracy of a machine learning model trained to predict faradaic efficiencies for 11 CO2 reduction reaction prod ...

ROYAL SOC CHEMISTRY2023

Space-Efficient Representations of Graphs

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With the increasing prevalence of massive datasets, it becomes important to design algorithmic techniques for dealing with scenarios where the input to be processed does not fit in the memory of a single machine. Many highly successful approaches have emer ...

EPFL2022

SPECTRE: Spectral Conditioning Helps to Overcome the Expressivity Limits of One-shot Graph Generators

Nathanaël Perraudin, Andreas Loukas, Karolis Martinkus

We approach the graph generation problem from a spectral perspective by first generating the dominant parts of the graph Laplacian spectrum and then building a graph matching these eigenvalues and eigenvectors. Spectral conditioning allows for direct model ...

JMLR-JOURNAL MACHINE LEARNING RESEARCH2022

Microfluidic study in a meter-long reactive path reveals how the medium’s structural heterogeneity shapes MICP-induced biocementation

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Microbially induced calcium carbonate (CaCO3) precipitation (MICP) is one of the major sustainable alternatives to the artificial cementation of granular media. MICP consists of injecting the soil with bacterial- and calcium-rich solutions sequentially to ...

2022

Structure-Property Relationships in Complex Materials by Combining Supervised and Unsupervised Machine Learning

Benjamin Aaron Helfrecht

The work presented in this thesis combines supervised and unsupervised machine learning to examine structure-property relationships in databases of materials. While either supervised learning or unsupervised learning alone can be a powerful tool for assess ...

EPFL2021

Buffered Coordination Modulation as a Means of Controlling Crystal Morphology and Molecular Diffusion in an Anisotropic Metal-Organic Framework

Berend Smit, Sudabeh Jawahery

Significant advances have been made in the synthesis of chemically selective environments within metal-organic frameworks, yet materials development and industrial implementation have been hindered by the inability to predictively control crystallite size ...

AMER CHEMICAL SOC2021

Holographic Convergent Electron Beam Diffraction (Cbed) Imaging Of Two-Dimensional Crystals

Tatiana Latychevskaia

Convergent beam electron diffraction (CBED) performed on two-dimensional (2D) materials recently emerged as a powerful tool to study structural and stacking defects, adsorbates, atomic 3D displacements in the layers, and the interlayer distances. The forma ...

WORLD SCIENTIFIC PUBL CO PTE LTD2021

Computational pipeline to probe NaV1.7 gain-of-function variants in neuropathic painful syndromes

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Applications of machine learning and graph theory techniques to neuroscience have witnessed an increased interest in the last decade due to the large data availability and unprecedented technology developments. Their employment to investigate the effect of ...

NATURE RESEARCH2020

Geometric landscapes for material discovery within energy–structure–function maps

Berend Smit, Seyedmohamad Moosavi, Henglu Xu

Porous molecular crystals are an emerging class of porous materials formed by crystallisation of molecules with weak intermolecular interactions, which distinguishes them from extended nanoporous materials like metal–organic frameworks (MOFs). To aid disco ...

2020

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