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InertialAR: Autoregressive 3D Molecule Generation with Inertial Frames

arXiv — cs.LG•Monday, November 3, 2025 at 5:00:00 AM
PositiveArtificial Intelligence

InertialAR: Autoregressive 3D Molecule Generation with Inertial Frames

InertialAR is a groundbreaking approach to 3D molecule generation using autoregressive models, which have been successful in other fields like text and image processing. This innovation addresses key challenges in tokenizing molecules and modeling their complex structures, making it a significant step forward in computational chemistry. By bridging the gap in 3D molecular modeling, InertialAR could enhance drug discovery and materials science, showcasing the potential of advanced AI techniques in real-world applications.
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