fragment
Fragment-based Pretraining and Finetuning on Molecular Graphs
Property prediction on molecular graphs is an important application of Graph Neural Networks (GNNs).
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Jigsaw: Learning to Assemble Multiple Fractured Objects
This paper presents Jigsaw, a novel framework for assembling physically broken 3D objects from multiple pieces.
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Molecule Generation with Fragment Retrieval Augmentation Seul Lee
Work done during an internship at NVIDIA.
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Equivariant Blurring Diffusion for Hierarchical Molecular Conformer Generation
How can diffusion models process 3D geometries in a coarse-to-fine manner, akin to our multiscale view of the world?
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LinkerNet: Fragment Poses and Linker Co-Design with 3D Equivariant Diffusion
We develop a 3D equivariant diffusion model that jointly learns the generative process of both fragment poses and the 3D structure of the linker.
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- North America > United States > Illinois > Champaign County > Urbana (0.04)
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Technology: Information Technology > Artificial Intelligence > Machine Learning > Neural Networks (1.00)
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- Health & Medicine > Therapeutic Area > Oncology (1.00)
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- Health & Medicine > Therapeutic Area > Immunology (0.67)
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- Information Technology > Artificial Intelligence > Vision (0.92)
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