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11/08/2022
Reducing Down(stream)time: Pretraining Molecular GNNs using Heterogeneous AI Accelerators
The demonstrated success of transfer learning has popularized approaches...
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11/30/2021
Decoding the Protein-ligand Interactions Using Parallel Graph Neural Networks
Protein-ligand interactions (PLIs) are fundamental to biochemical resear...
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06/24/2021
Geometric learning of the conformational dynamics of molecules using dynamic graph neural networks
We apply a temporal edge prediction model for weighted dynamic graphs to...
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02/09/2021
Benchmarking Deep Graph Generative Models for Optimizing New Drug Molecules for COVID-19
Design of new drug compounds with target properties is a key area of res...
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11/30/2020