Despite tremendous efforts in the past two years, our understanding of severe acute
respiratory syndrome coronavirus 2 (SARS-CoV-2), virus–host interactions, immune …

Efficient molecular featurization is one of the major issues for machine learning models in
drug design. Here, we propose a persistent Ricci curvature (PRC), in particular, Ollivier PRC …

Artificial intelligence (AI) techniques have already been gradually applied to the entire drug
design process, from target discovery, lead discovery, lead optimization and preclinical …

Molecular descriptors are essential to not only quantitative structure activity/property
relationship (QSAR/QSPR) models, but also machine learning based chemical and …

Artificial intelligence (AI) based drug design has demonstrated great potential to
fundamentally change the pharmaceutical industries. Currently, a key issue in AI-based drug …

Vaccines have made gratifying progress in preventing the 2019 coronavirus disease
(COVID-19) pandemic. However, the emergence of variants, especially the latest delta …

Persistent homology (PH) is one of the most popular tools in topological data analysis (TDA),
while graph theory has had a significant impact on data science. Our earlier work introduced …

We analyze geometric aspects of clustering procedures based on low-dimensional
embeddings. In particular, we are interested in understanding the occurrence of the so …

Efficient molecular featurization is one of the major issues for machine learning models in
drug design. Here we propose persistent Ricci curvature (PRC), in particular Ollivier …

Coronavirus disease 2019 (COVID-19), an infectious disease caused by severe acute
respiratory syndrome coronavirus 2 (SARS-CoV-2), was first reported in Wuhan, China, in …