相关论文: Quantitative toxicity prediction using topology ba…

In this paper, we apply persistent entropy, a novel topological statistic, for characterization of images of epithelial tissues. We have found out that persistent entropy is able to summarize topological and geometric information encoded by…

Thermoelectric materials can be used to construct devices which recycle waste heat into electricity. However, the best known thermoelectrics are based on rare, expensive or even toxic elements, which limits their widespread adoption. To…

This survey provides a comprehensive exploration of applications of Topological Data Analysis (TDA) within neural network analysis. Using TDA tools such as persistent homology and Mapper, we delve into the intricate structures and behaviors…

Integrating human knowledge into neural networks has the potential to improve their robustness and interpretability. We have developed a novel approach to integrate knowledge from ontologies into the structure of a Transformer network which…

Hamiltonian matrix prediction is pivotal in computational chemistry, serving as the foundation for determining a wide range of molecular properties. While SE(3) equivariant graph neural networks have achieved remarkable success in this…

Increasingly, malwares are becoming complex and they are spreading on networks targeting different infrastructures and personal-end devices to collect, modify, and destroy victim information. Malware behaviors are polymorphic, metamorphic,…

Hidden interactions and components in complex systems-ranging from covert actors in terrorist networks to unobserved brain regions and molecular regulators-often manifest only through indirect behavioral signals. Inferring the underlying…

Emergent effect is crucial to understanding the properties of complex systems that do not appear in their basic units, but there has been a lack of theories to measure and understand its mechanisms. In this paper, we consider emergence as a…

In traditional topology optimization, the computing time required to iteratively update the material distribution within a design domain strongly depends on the complexity or size of the problem, limiting its application in real engineering…

For many materials, a precise knowledge of their dispersion spectra is insufficient to predict their ordered phases and physical responses. Instead, these materials are classified by the geometrical and topological properties of their…

Most autonomous cars rely on the availability of high-definition (HD) maps. Current research aims to address this constraint by directly predicting HD map elements from onboard sensors and reasoning about the relationships between the…

The limited extrapolative power of structure-based machine learning (ML) models is a critical bottleneck in chemical discovery, particularly for industrial R&D, where navigating uncharted chemical space to find next-generation materials or…

Persistent homology is an important methodology in topological data analysis which adapts theory from algebraic topology to data settings. Computing persistent homology produces persistence diagrams, which have been successfully used in…

Interacting, self-propelled particles such as epithelial cells can dynamically self-organize into complex multicellular patterns, which are challenging to classify without a priori information. Classically, different phases and phase…

Extracting useful information from large data sets can be a daunting task. Topological methods for analyzing data sets provide a powerful technique for extracting such information. Persistent homology is a sophisticated tool for identifying…

Chemically accurate and comprehensive studies of the virtual space of all possible molecules are severely limited by the computational cost of quantum chemistry. We introduce a composite strategy that adds machine learning corrections to…

The rapid accumulation of Electronic Health Records (EHRs) has transformed healthcare by providing valuable data that enhance clinical predictions and diagnoses. While conventional machine learning models have proven effective, they often…

Memory replay based techniques have shown great success for continual learning with incrementally accumulated Euclidean data. Directly applying them to continually expanding networks, however, leads to the potential memory explosion problem…

Epileptic seizure detection from EEG signals remains challenging due to the high dimensionality and nonlinear, potentially stochastic, dynamics of neural activity. In this work, we investigate whether features derived from topological data…

Molecular subtyping of cancer is recognized as a critical and challenging upstream task for personalized therapy. Existing deep learning methods have achieved significant performance in this domain when abundant data samples are available.…