Here, the authors report TRACER as a framework that integrates molecular property optimization ... rely on static structures and lack efficient incorporation of dynamic information exhibited ...

Molecular machine learning (ML) underpins critical workflows in drug discovery, material science, and catalyst optimization ...

Zwitterions are a class of organic salts whose cation and anion are covalently tethered. This characteristic imparts unique physicochemical properties that differ from those of conventional ...

For shell finite element configurations, the best optimization for dynamic ... elements and soil-structure interaction. Additionally, parameterized geometric modeling and the generation of ...