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09/01/2022
Efficient Chemical Space Exploration Using Active Learning Based on Marginalized Graph Kernel: an Application for Predicting the Thermodynamic Properties of Alkanes with Molecu
We introduce an explorative active learning (AL) algorithm based on Gaus...
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02/24/2022
Learning Stochastic Dynamics with Statistics-Informed Neural Network
We introduce a machine-learning framework named statistics-informed neur...
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06/15/2021
Graphical Gaussian Process Regression Model for Aqueous Solvation Free Energy Prediction of Organic Molecules in Redox Flow Battery
The solvation free energy of organic molecules is a critical parameter i...
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06/03/2021
Nonlinear Matrix Approximation with Radial Basis Function Components
We introduce and investigate matrix approximation by decomposition into ...
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03/21/2021
Detecting Label Noise via Leave-One-Out Cross-Validation
We present a simple algorithm for identifying and correcting real-valued...
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10/14/2019
A High-Throughput Solver for Marginalized Graph Kernels on GPU
We present the design of a solver for the efficient and high-throughput ...
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10/16/2018
Prediction of Atomization Energy Using Graph Kernel and Active Learning
Data-driven prediction of molecular properties presents unique challenge...
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09/26/2017