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Neeraj Kumar

Pacific Northwest National Laboratory

66

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Spatial Graph Attention and Curiosity-driven Policy for Antiviral Drug Discovery

2021 arXiv: Learning
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3D-Scaffold: A Deep Learning Framework to Generate 3D Coordinates of Drug-like Molecules with Desired Scaffolds.

2021 Journal of Physical Chemistry B
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High Throughput Virtual Screening and Validation of a SARS-CoV-2 Main Protease Non-Covalent Inhibitor

2021 Journal of Chemical Information and Modeling
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Deep Learning Coordinate-Free Quantum Chemistry.

2021 Journal of Physical Chemistry A
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Co-design Center for Exascale Machine Learning Technologies (ExaLearn):

2021 International Journal of High Performance Computing Applications
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Blockchain-based Efficient Energy Trading Scheme for Smart-Grid Systems

2020 GLOBECOM | Global Communications Conference
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Explaining discrepancies in the study of maternal effects: the role of context and embryo

2020 Current opinion in behavioral sciences
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Resource reallocation in engineered Escherichia coli strains with reduced genomes

2020 bioRxiv
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Trustful: A Decentralized Public Key Infrastructure and Identity Management System

2020 GLOBECOM | Global Communications Conference
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Outer Coordination Sphere Proton Relay Base and Proximity Effects on Hydrogen Oxidation with Iron Electrocatalysts

2019 Organometallics
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