相关论文: Quantitative toxicity prediction using topology ba…

Topological data analysis is a relatively new branch of machine learning that excels in studying high dimensional data, and is theoretically known to be robust against noise. Meanwhile, data objects with mixed numeric and categorical…

Graph neural networks (GNNs) demonstrate great performance in compound property and activity prediction due to their capability to efficiently learn complex molecular graph structures. However, two main limitations persist including…

The machine learning based approaches efficiently solve the goal of searching the best materials candidate for the targeted properties. The search for topological materials using traditional first-principles and symmetry-based methods often…

Link prediction, as a frontier task in complex network topology analysis, aims to infer the existence of latent links between node pairs based on observed nodes and structural information. We propose an ensemble link prediction model that…

In many scenarios, especially biomedical applications, the correct delineation of complex fine-scaled structures such as neurons, tissues, and vessels is critical for downstream analysis. Despite the strong predictive power of deep learning…

Principles that predict reactions or properties of materials define the discipline of chemistry. In this work we derive chemical rules, based on atomic distances and chemical bond character, which predict topological materials in compounds…

Topological descriptors have been increasingly utilized for capturing multiscale structural information in relational data. In this work, we consider various filtrations on the (box) product of graphs and the effect on their outputs on the…

This paper aims to discuss a method of quantifying the 'shape' of data, via a methodology called topological data analysis. The main tool within topological data analysis is persistent homology; this is a means of measuring the shape of…

The predictions of mean-field electrodynamics can now be probed using direct numerical simulations of random flows and magnetic fields. When modelling astrophysical MHD, it is important to verify that such simulations are in agreement with…

In this review we address to what extent computational techniques can augment our ability to predict toxicity. The first section provides a brief history of empirical observations on toxicity dating back to the dawn of Sumerian…

Machine learning has emerged as a powerful tool for predicting molecular properties in chemical reaction networks with reduced computational cost. However, accurately predicting energies of transition state (TS) structures remains a…

In silico prediction of cardiotoxicity with high sensitivity and specificity for potential drug molecules can be of immense value. Hence, building machine learning classification models, based on some features extracted from the molecular…

Topological data analysis (TDA) is an area of data science that focuses on using invariants from algebraic topology to provide multiscale shape descriptors for geometric data sets such as point clouds. One of the most important such…

With the growing adoption of AI-based systems across everyday life, the need to understand their decision-making mechanisms is correspondingly increasing. The level at which we can trust the statistical inferences made from AI-based…

Topological Data Analysis (TDA), an emerging field in investment sciences, harnesses mathematical methods to extract data features based on shape, offering a promising alternative to classical portfolio selection methodologies. We utilize…

In real-world systems, the relationships and connections between components are highly complex. Real systems are often described as networks, where nodes represent objects in the system and edges represent relationships or connections…

Finding an optimal parameter of a black-box function is important for searching stable material structures and finding optimal neural network structures, and Bayesian optimization algorithms are widely used for the purpose. However, most of…

With the emergence of graph databases, the task of frequent subgraph discovery has been extensively addressed. Although the proposed approaches in the literature have made this task feasible, the number of discovered frequent subgraphs is…

Evaluating the quality of reasoning traces from large language models remains understudied, labor-intensive, and unreliable: current practice relies on expert rubrics, manual annotation, and slow pairwise judgments. Automated efforts are…

Recent years have witnessed an increased interest in the application of persistent homology, a topological tool for data analysis, to machine learning problems. Persistent homology is known for its ability to numerically characterize the…