Bayesian optimization for inverse problems in time-dependent quantum dynamics

X-ray diffractive imaging of controlled gas-phase molecules: Toward imaging of dynamics in the molecular frame

(2020) Thomas Kierspel et al.   JOURNAL OF CHEMICAL PHYSICS

Interpolation and Extrapolation of Global Potential Energy Surfaces for Polyatomic Systems by Gaussian Processes with Composite Kernels

(2020) J. Dai et al.   Journal of Chemical Theory and Computation

Optical Imaging of Coherent Molecular Rotors

(2020) Jérémy Bert et al.   Laser & Photonics Reviews

Gaussian process model of 51-dimensional potential energy surface for protonated imidazole dimer

(2020) Hiroki Sugisawa et al.   JOURNAL OF CHEMICAL PHYSICS

Bayesian optimization for the inverse scattering problem in quantum reaction dynamics

(2019) R A Vargas-Hernández et al.   NEW JOURNAL OF PHYSICS

Molecular movie of ultrafast coherent rotational dynamics of OCS

(2019) Evangelos T. Karamatskos et al.   Nature Communications

Quantum control of molecular rotation

(2019) Christiane P. Koch et al.   REVIEWS OF MODERN PHYSICS

Hyperfine-Structure-Induced Depolarization of Impulsively Aligned I2 Molecules

(2018) Esben F. Thomas et al.   PHYSICAL REVIEW LETTERS

Extrapolating Quantum Observables with Machine Learning: Inferring Multiple Phase Transitions from Properties of a Single Phase

(2018) Rodrigo A. Vargas-Hernández et al.   PHYSICAL REVIEW LETTERS

The parameter uncertainty inflation fallacy

(2017) Pascal Pernot   JOURNAL OF CHEMICAL PHYSICS

The rotational spectrum and complete heavy atom structure of the chiral molecule verbenone

(2017) Frank E. Marshall et al.   JOURNAL OF MOLECULAR SPECTROSCOPY

Fusing heterogeneous data for the calibration of molecular dynamics force fields using hierarchical Bayesian models

(2016) Stephen Wu et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient non-parametric fitting of potential energy surfaces for polyatomic molecules with Gaussian processes

(2016) Jie Cui et al.   JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS

Efficient sparsification for Gaussian process regression

(2016) Jens Schreiter et al.   NEUROCOMPUTING

Rotational Control of Asymmetric Molecules: Dipole- versus Polarizability-Driven Rotational Dynamics

(2016) Ran Damari et al.   PHYSICAL REVIEW LETTERS

Taking the Human Out of the Loop: A Review of Bayesian Optimization

(2016) Bobak Shahriari et al.   PROCEEDINGS OF THE IEEE

Efficient Optimization for Sparse Gaussian Process Regression

(2015) Yanshuai Cao et al.   IEEE TRANSACTIONS ON PATTERN ANALYSIS AND MACHINE INTELLIGENCE

A framework for machine-learning-augmented multiscale atomistic simulations on parallel supercomputers

(2015) Marco Caccin et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

QCTFF: On the construction of a novel protein force field

(2015) Paul L. A. Popelier   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Orientation dynamics of asymmetric rotors using random phase wave functions

(2015) Shimshon Kallush et al.   PHYSICAL REVIEW A

Gaussian Process Model for Collision Dynamics of Complex Molecules

(2015) Jie Cui et al.   PHYSICAL REVIEW LETTERS

Adaptive machine learning framework to accelerateab initiomolecular dynamics

(2014) Venkatesh Botu et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Calibration of forcefields for molecular simulation: Sequential design of computer experiments for building cost-efficient kriging metamodels

(2013) Fabien Cailliez et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Manipulation of molecules with electromagnetic fields

(2013) Mikhail Lemeshko et al.   MOLECULAR PHYSICS

Direct Determination of Absolute Molecular Stereochemistry in Gas Phase by Coulomb Explosion Imaging

(2013) M. Pitzer et al.   SCIENCE

Bayesian uncertainty quantification and propagation in molecular dynamics simulations: A high performance computing framework

(2012) Panagiotis Angelikopoulos et al.   JOURNAL OF CHEMICAL PHYSICS

An Efficient and Accurate Formalism for the Treatment of Large Amplitude Intramolecular Motion

(2012) Guillaume Reinisch et al.   Journal of Chemical Theory and Computation

Uncertainty Quantification in MD Simulations. Part II: Bayesian Inference of Force-Field Parameters

(2012) F. Rizzi et al.   MULTISCALE MODELING & SIMULATION

Statistical approaches to forcefield calibration and prediction uncertainty in molecular simulation

(2011) Fabien Cailliez et al.   JOURNAL OF CHEMICAL PHYSICS

Choosing the Sample Size of a Computer Experiment: A Practical Guide

(2009) Jason L. Loeppky et al.   TECHNOMETRICS