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Journal of Chemical Theory and Computation
|
May 15, 2026
Leveraging Chemical Hidden-Space Representations Effectively in Bayesian Optimization for Experiment Design through Dimension-Aware Hyperpriors
Guanming Chen, Maximilian Fleck, Thijs Stuyver
Journal of Chemical Theory and Computation
|
March 17, 2022
Exploring the Effect of Enhanced Sampling on Protein Stability Prediction
Daniel Markthaler, Maximilian Fleck, Bartosz Stankiewicz, et al.
The Journal of Physical Chemistry. B
|
May 6, 2024
Transferable Anisotropic Mie Potential Force Field for Alkanediols
Maximilian Fleck, Samir Darouich, Niels Hansen, et al.
The Journal of Physical Chemistry. B
|
September 18, 2024
TAMie Force Field for Alkanethiols: Multifidelity Gaussian Processes for Dealing with Scarce Experimental Data
Maximilian Fleck, Samir Darouich, Niels Hansen, et al.
Journal of Cheminformatics
|
August 28, 2025
Comment on "Advancing material property prediction: using physics-informed machine learning models for viscosity"
Maximilian Fleck, Samir Darouich, Marcelle B M Spera, et al.
Journal of Chemical Information and Modeling
|
April 16, 2025
Physics-Informed Multifidelity Gaussian Process: Modeling the Effect of Water and Temperature on the Viscosity of a Deep Eutectic Solvent
Maximilian Fleck, Samir Darouich, Jürgen Pleiss, et al.
Journal of Chemical Theory and Computation
|
August 20, 2024
Efficient Generation of Torsional Energy Profiles by Multifidelity Gaussian Processes for Hindered Rotor Corrections
Maximilian Fleck, Wassja A Kopp, Narasimhan Viswanathan, et al.
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Search research articles
Search
Showing results (1-10 of 7) with videos related to
Sort By:
Page
of 1
Journal of Chemical Theory and Computation
|
May 15, 2026
Leveraging Chemical Hidden-Space Representations Effectively in Bayesian Optimization for Experiment Design through Dimension-Aware Hyperpriors
Guanming Chen, Maximilian Fleck, Thijs Stuyver
Journal of Chemical Theory and Computation
|
March 17, 2022
Exploring the Effect of Enhanced Sampling on Protein Stability Prediction
Daniel Markthaler, Maximilian Fleck, Bartosz Stankiewicz, et al.
The Journal of Physical Chemistry. B
|
May 6, 2024
Transferable Anisotropic Mie Potential Force Field for Alkanediols
Maximilian Fleck, Samir Darouich, Niels Hansen, et al.
The Journal of Physical Chemistry. B
|
September 18, 2024
TAMie Force Field for Alkanethiols: Multifidelity Gaussian Processes for Dealing with Scarce Experimental Data
Maximilian Fleck, Samir Darouich, Niels Hansen, et al.
Journal of Cheminformatics
|
August 28, 2025
Comment on "Advancing material property prediction: using physics-informed machine learning models for viscosity"
Maximilian Fleck, Samir Darouich, Marcelle B M Spera, et al.
Journal of Chemical Information and Modeling
|
April 16, 2025
Physics-Informed Multifidelity Gaussian Process: Modeling the Effect of Water and Temperature on the Viscosity of a Deep Eutectic Solvent
Maximilian Fleck, Samir Darouich, Jürgen Pleiss, et al.
Journal of Chemical Theory and Computation
|
August 20, 2024
Efficient Generation of Torsional Energy Profiles by Multifidelity Gaussian Processes for Hindered Rotor Corrections
Maximilian Fleck, Wassja A Kopp, Narasimhan Viswanathan, et al.
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of 1