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Learning on topological surface and geometric structure for 3D molecular generation - Nature Computational Science

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Learning on topological surface and geometric structure for 3D molecular generation - Nature Computational Science

Highly effective de novo design is a grand challenge of computer-aided drug discovery. Practical structure-specific three-dimensional molecule generations have started to emerge in recent years, but most approaches treat the target structure as a conditional input to bias the molecule generation and do not fully learn the detailed atomic interactions that govern the molecular conformation and stability of the binding complexes.

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Learning on topological surface and geometric structure for 3D molecular generation - Nature Computational Science

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Learning on topological surface and geometric structure for 3D molecular generation - Nature Computational Science

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