相关论文: Topological Descriptors Help Predict Guest Adsorpt…

Computational screening for new and improved catalyst materials relies on accurate and low-cost predictions of key parameters such as adsorption energies. Here, we use recently developed compressed sensing methods to identify descriptors…

The expansiveness of compositional phase space is too vast to fully search using current theoretical tools for many emergent problems in condensed matter physics. The reliance on a deep chemical understanding is one method to identify local…

One of the main goals and challenges of materials discovery is to find the best candidates for each interest property or application. Machine learning rises in this context to efficiently optimize this search, exploring the immense…

Progress in the application of machine learning techniques to the prediction of solid-state and molecular materials properties has been greatly facilitated by the development state-of-the-art feature representations and novel deep learning…

Computational topology provides a tool, persistent homology, to extract quantitative descriptors from structured objects (images, graphs, point clouds, etc). These descriptors can then be involved in optimization problems, typically as a…

The availability of big data in materials science offers new routes for analyzing materials properties and functions and achieving scientific understanding. Finding structure in these data that is not directly visible by standard tools and…

Understanding the decision-making processes of large language models is critical given their widespread applications. To achieve this, we aim to connect a formal mathematical framework - zigzag persistence from topological data analysis -…

Aqueous solubility and partition coefficient are important physical properties of small molecules. Accurate theoretical prediction of aqueous solubility and partition coefficient plays an important role in drug design and discovery. The…

Topological constraint theory has become an increasingly popular tool to predict the compositional dependence of glass properties or pinpoint promising compositions with tailored functionalities. This approach reduces complex disordered…

This paper is a cursory study on how topological features are preserved within the internal representations of neural network layers. Using techniques from topological data analysis, namely persistent homology, the topological features of a…

In machine-learning-assisted high-throughput defect studies, a defect-aware latent representation of the supercell structure is crucial to the accurate prediction of defect properties. The performance of current graph neural network (GNN)…

In recent years, topological data analysis has been utilized for a wide range of problems to deal with high dimensional noisy data. While text representations are often high dimensional and noisy, there are only a few work on the…

The advent of material databases provides an unprecedented opportunity to uncover predictive descriptors for emergent material properties from vast data space. However, common reliance on high-throughput ab initio data necessarily inherits…

The predictive performance screening of novel compounds can significantly promote the discovery of efficient, cheap, and non-toxic thermoelectric materials. Large efforts to implement machine-learning techniques coupled to materials…

Techniques from computational topology, in particular persistent homology, are becoming increasingly relevant for data analysis. Their stable metrics permit the use of many distance-based data analysis methods, such as multidimensional…

Surface adsorption is one of the fundamental processes in numerous fields, including catalysis, environment, energy and medicine. The development of an adsorption model which provides an effective prediction of binding energy in minutes has…

The theory of symmetry indicators has enabled database searches for topological materials in normal conducting phases, which has led to several encyclopedic topological material databases. To date, such a database for topological…

The continuous effort towards topological quantum devices calls for an efficient and non-invasive method to assess the conformity of components in different topological phases. Here, we show that machine learning paves the way towards…

In artificial-intelligence-aided signal processing, existing deep learning models often exhibit a black-box structure, and their validity and comprehensibility remain elusive. The integration of topological methods, despite its relatively…

The design of periodic nanostructures allows to tailor the transport of photons, phonons, and matter waves for specific applications. Recent years have seen a further expansion of this field by engineering topological properties. However,…