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Stephan Thaler

Showing results (1-10 of 6) with videos related to

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Nature Communications|November 26, 2021
Learning neural network potentials from experimental data via Differentiable Trajectory ReweightingStephan Thaler, Julija Zavadlav
The Journal of Chemical Physics|December 31, 2022
Deep coarse-grained potentials via relative entropy minimizationStephan Thaler, Maximilian Stupp, Julija Zavadlav
Journal of Chemical Theory and Computation|April 4, 2023
Scalable Bayesian Uncertainty Quantification for Neural Network Potentials: Promise and PitfallsStephan Thaler, Gregor Doehner, Julija Zavadlav
Journal of Chemical Theory and Computation|July 23, 2025
chemtrain-deploy: A Parallel and Scalable Framework for Machine Learning Potentials in Million-Atom MD SimulationsPaul Fuchs, Weilong Chen, Stephan Thaler, et al.
Journal of Chemical Theory and Computation|February 12, 2026
Boltz-ABFE: Free Energy Perturbation without Crystal StructuresStephan Thaler, Zhiyi Wu, William G Glass, et al.
Biorxiv : the Preprint Server for Biology|July 16, 2025
Boltz-2: Towards Accurate and Efficient Binding Affinity PredictionSaro Passaro, Gabriele Corso, Jeremy Wohlwend, et al.
Pageof 1

Showing results (1-10 of 6) with videos related to

Sort By:
Pageof 1
Nature Communications|November 26, 2021
Learning neural network potentials from experimental data via Differentiable Trajectory ReweightingStephan Thaler, Julija Zavadlav
The Journal of Chemical Physics|December 31, 2022
Deep coarse-grained potentials via relative entropy minimizationStephan Thaler, Maximilian Stupp, Julija Zavadlav
Journal of Chemical Theory and Computation|April 4, 2023
Scalable Bayesian Uncertainty Quantification for Neural Network Potentials: Promise and PitfallsStephan Thaler, Gregor Doehner, Julija Zavadlav
Journal of Chemical Theory and Computation|July 23, 2025
chemtrain-deploy: A Parallel and Scalable Framework for Machine Learning Potentials in Million-Atom MD SimulationsPaul Fuchs, Weilong Chen, Stephan Thaler, et al.
Journal of Chemical Theory and Computation|February 12, 2026
Boltz-ABFE: Free Energy Perturbation without Crystal StructuresStephan Thaler, Zhiyi Wu, William G Glass, et al.
Biorxiv : the Preprint Server for Biology|July 16, 2025
Boltz-2: Towards Accurate and Efficient Binding Affinity PredictionSaro Passaro, Gabriele Corso, Jeremy Wohlwend, et al.
Pageof 1