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A High-Throughput Solver for Marginalized Graph Kernels on GPU
We present the design of a solver for the efficient and high-throughput ...
10/14/2019 ∙ by Yu-Hang Tang, et al. ∙
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Prediction of Atomization Energy Using Graph Kernel and Active Learning
Data-driven prediction of molecular properties presents unique challenge...
10/16/2018 ∙ by Yu-Hang Tang, et al. ∙
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An Atomistic Fingerprint Algorithm for Learning Ab Initio Molecular Force Fields
Molecular fingerprints, i.e. feature vectors describing atomistic neighb...
09/26/2017 ∙ by Yu-Hang Tang, et al. ∙
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