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Found 2 papers, 1 papers with code
Neural Message Passing for Objective-Based Uncertainty Quantification and Optimal Experimental Design
In this work, we propose a novel scheme to reduce the computational cost for objective-UQ via MOCU based on a data-driven approach.
Optimal Decision Making in High-Throughput Virtual Screening Pipelines
The need for efficient computational screening of molecular candidates that possess desired properties frequently arises in various scientific and engineering problems, including drug discovery and materials design.
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