相关论文: Quantitative toxicity prediction using topology ba…

The need for analysis of toxicity in new drug candidates and the requirement of doing it fast have asked the consideration of scientists towards the use of artificial intelligence tools to examine toxicity levels and to develop models to a…

In this work we use the persistent homology method, a technique in topological data analysis (TDA), to extract essential topological features from the data space and combine them with deep learning features for classification tasks. In TDA,…

Persistent homology (PH) is a crucial concept in computational topology, providing a multiscale topological description of a space. It is particularly significant in topological data analysis, which aims to make statistical inference from a…

Current neural networks for predictions of molecular properties use quantum chemistry only as a source of training data. This paper explores models that use quantum chemistry as an integral part of the prediction process. This is done by…

Sample selection improves the efficiency and effectiveness of machine learning models by providing informative and representative samples. Typically, samples can be modeled as a sample graph, where nodes are samples and edges represent…

Topological data analysis (TDA) is a tool from data science and mathematics that is beginning to make waves in environmental science. In this work, we seek to provide an intuitive and understandable introduction to a tool from TDA that is…

Automated knowledge discovery from trending chemical literature is essential for more efficient biomedical research. How to extract detailed knowledge about chemical reactions from the core chemistry literature is a new emerging challenge…

The arc of drug discovery entails a multiparameter optimization problem spanning vast length scales. They key parameters range from solubility (angstroms) to protein-ligand binding (nanometers) to in vivo toxicity (meters). Through feature…

Topology provides an essential concept for achieving unchanged (or protected) quantum properties in the presence of perturbations. A challenge facing realistic applications is that the level of protection displayed in real systems is…

The statistical mechanical approach to complex networks is the dominant paradigm in describing natural and societal complex systems. The study of network properties, and their implications on dynamical processes, mostly focus on locally…

Machine learning has emerged as a potent computational tool for expediting research and development in solid oxide fuel cell electrodes. The effective application of machine learning for performance prediction requires transforming…

Topological materials--including insulators (TIs) and semimetals (TSMs)--hold immense promise for quantum technologies, yet their discovery remains constrained by the high computational cost of first-principles calculations and the slow,…

Persistent homology is a technique recently developed in algebraic and computational topology well-suited to analysing structure in complex, high-dimensional data. In this paper, we exposit the theory of persistent homology from first…

Topology optimization has emerged as a popular approach to refine a component's design and increase its performance. However, current state-of-the-art topology optimization frameworks are compute-intensive, mainly due to multiple finite…

Measurement and analysis of high energetic particles for scientific, medical or industrial applications is a complex procedure, requiring the design of sophisticated detector and data processing systems. The development of adaptive and…

We propose a novel method for topological analysis of unweighted graphs which is based on \textit{persistent homology}. The proposed method maps the input graph to a complete weighted graph where the weighting function maps each edge to a…

The deployment of deep neural networks on resource-constrained devices necessitates effective model com- pression strategies that judiciously balance the reduction of model size with the preservation of performance. This study introduces a…

Recently, there has been an explosion in statistical learning literature to represent data using topological principles to capture structure and relationships. We propose a topological data analysis (TDA)-based framework, named Topological…

The problem of (point) forecasting $ \textit{univariate} $ time series is considered. Most approaches, ranging from traditional statistical methods to recent learning-based techniques with neural networks, directly operate on raw time…

Today there are approximately 85,000 chemicals regulated under the Toxic Substances Control Act, with around 2,000 new chemicals introduced each year. It is impossible to screen all of these chemicals for potential toxic effects either via…