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Updated: Apr 5, 2026

Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids
Published on: April 13, 2022
Atomic unification in molecular AI
1Department of Life Sciences, Chalmers University of Technology, Kemivägen 10, SE-412 96 Gothenburg, Sweden.
Abstract:
Artificial intelligence has rapidly advanced molecular science, yet progress has largely unfolded through specialized models tailored to specific tasks. In this issue of Cell, Peng et al. introduce PocketXMol, a unified 3D generative framework that reframes molecular design problems as conditional reconstruction of atomic interactions. Demonstrations across design scenarios highlight its potential in molecular engineering.
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