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Bin Shao

Infusing Self-Consistency into Density Functional Theory Hamiltonian Prediction via Deep Equilibrium Models

Jun 06, 2024
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SE3Set: Harnessing equivariant hypergraph neural networks for molecular representation learning

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May 26, 2024
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F$^3$low: Frame-to-Frame Coarse-grained Molecular Dynamics with SE Guided Flow Matching

May 01, 2024
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Self-Consistency Training for Hamiltonian Prediction

Mar 14, 2024
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M-OFDFT: Overcoming the Barrier of Orbital-Free Density Functional Theory for Molecular Systems Using Deep Learning

Sep 28, 2023
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An ensemble of VisNet, Transformer-M, and pretraining models for molecular property prediction in OGB Large-Scale Challenge @ NeurIPS 2022

Nov 23, 2022
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Multi-View Substructure Learning for Drug-Drug Interaction Prediction

Mar 28, 2022
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Pre-training Co-evolutionary Protein Representation via A Pairwise Masked Language Model

Oct 29, 2021
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Equivariant vector field network for many-body system modeling

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Oct 26, 2021
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Improved Drug-target Interaction Prediction with Intermolecular Graph Transformer

Oct 15, 2021
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