CUTS-GPR performs numerically exact Gaussian process regression with near-linear scaling in training points N and low-order polynomial scaling in dimensions D by exploiting additive kernels on incomplete grids.
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CovAngelo implements a QM/QM/MM embedding model using quantum-information metrics to compute reaction energy profiles and barriers for covalent drug binding at lower cost than conventional methods, demonstrated on zanubrutinib to BTK.
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Don't Get Your Kroneckers in a Twist: Gaussian Processes on High-Dimensional Incomplete Grids
CUTS-GPR performs numerically exact Gaussian process regression with near-linear scaling in training points N and low-order polynomial scaling in dimensions D by exploiting additive kernels on incomplete grids.
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CovAngelo: A hybrid quantum-classical computing platform for accurate and scalable drug discovery
CovAngelo implements a QM/QM/MM embedding model using quantum-information metrics to compute reaction energy profiles and barriers for covalent drug binding at lower cost than conventional methods, demonstrated on zanubrutinib to BTK.