News

Our new preprint, BigFingerprint: A Topology-aware Extended-connectivity Fingerprint for Polymers, is now available on ChemRxiv. As a critical component of the BigSMILES-centered ecosystem, BigFingerprint converts BigSMILES into numerical fingerprints by combining local chemical environments (p-ECFP) with global polymer architecture (p-TFP), providing a chemically interpretable representation for similarity assessment, property prediction, and inverse design. [Preprint] [Code]

Prof. Jiale Shi gave a talk titled “AI for Macromolecular Engineering: Interpretable Similarity Learning and Sequence-Aware Prediction” as part of the HowU Connect ChEminar Series, hosted by the Department of Chemical Engineering at Howard University. [Flyer PDF]

Prof. Jiale Shi gave a talk titled “Measuring Differences in Protein Allosteric Graphs via Molecular Dynamics Simulations, Graph Theory, and AI” at the 2nd SCBA-Ohio Chapter Annual Scientific Symposium.

Prof. Jiale Shi will give a talk at UToledo AI Lightning Talks, hosted by the Department of Electrical Engineering and Computer Science and the Office of Research and Sponsored Programs.

Prof. Jiale Shi officially joined the University of Toledo Department of Chemical Engineering as a tenure-track assistant professor.