Protein engineering is an emerging field in biotechnology that has the potential to
revolutionize various areas, such as antibody design, drug discovery, food security, ecology …

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

Despite the success of pretrained natural language processing (NLP) models in various
fields, their application in computational biology has been hindered by their reliance on …

Although protein engineering, which iteratively optimizes protein fitness by screening the
gigantic mutational space, is constrained by experimental capacity, various machine …

Due to its high transmissibility, Omicron BA. 1 ousted the Delta variant to become a
dominating variant in late 2021 and was replaced by more transmissible Omicron BA. 2 in …

Molecular descriptors are essential to not only quantitative structure-activity relationship
(QSAR) models but also machine learning–based material, chemical, and biological data …

AlphaFold 3 (AF3), the latest version of protein structure prediction software, goes beyond its
predecessors by predicting protein–protein complexes. It could revolutionize drug discovery …

We present a thorough study of the theoretical properties and devise efficient algorithms for
the persistent Laplacian, an extension of the standard combinatorial Laplacian to the setting …

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 …

Molecular representations are of fundamental importance for the modeling and analysing
molecular systems. The successes in drug design and materials discovery have been …