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09/30/2022
Dynamic-Backbone Protein-Ligand Structure Prediction with Multiscale Generative Diffusion Models
Molecular complexes formed by proteins and small-molecule ligands are ub...
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08/23/2022
Retrieval-based Controllable Molecule Generation
Generating new molecules with specified chemical and biological properti...
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05/31/2021
UNiTE: Unitary N-body Tensor Equivariant Network with Applications to Quantum Chemistry
Equivariant neural networks have been successful in incorporating variou...
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11/05/2020
Multi-task learning for electronic structure to predict and explore molecular potential energy surfaces
We refine the OrbNet model to accurately predict energy, forces, and oth...
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07/15/2020