activity
20172023
most citedMSM/RD: Coupling Markov state models of molecular kinetics with reaction-diffusion simulations

33 citations · 86 across the 7 of their papers we have counts for

collaborators

7 papers

cs.IR2023★ 2 cited

UNICON: A unified framework for behavior-based consumer segmentation in e-commerce

Manuel Dibak, Vladimir Vlasov, Nour Karessli +5

Data-driven personalization is a key practice in fashion e-commerce, improving the way businesses serve their consumers needs with more relevant content. While hyper-personalizatio…

cond-mat.stat-mech2021

Temperature Steerable Flows and Boltzmann Generators

Manuel Dibak, Leon Klein, Andreas Krämer +1

Boltzmann generators approach the sampling problem in many-body physics by combining a normalizing flow and a statistical reweighting method to generate samples in thermodynamic eq…

physics.chem-ph2021★ 22 cited

Multiscale molecular kinetics by coupling Markov state models and reaction-diffusion dynamics

Mauricio J. del Razo, Manuel Dibak, Christof Schütte +1

A novel approach to simulate simple protein-ligand systems at large time- and length-scales is to couple Markov state models (MSMs) of molecular kinetics with particle-based reacti…

physics.comp-ph2020★ 5 cited

Temperature-steerable flows

Manuel Dibak, Leon Klein, Frank Noé

Boltzmann generators approach the sampling problem in many-body physics by combining a normalizing flow and a statistical reweighting method to generate samples of a physical syste…

physics.comp-ph2019

Neural Mode Jump Monte Carlo

Luigi Sbailò, Manuel Dibak, Frank Noé

Markov chain Monte Carlo methods are a powerful tool for sampling equilibrium configurations in complex systems. One problem these methods often face is slow convergence over large…

cond-mat.soft2019★ 24 cited

Diffusion-influenced reaction rates in the presence of pair interactions

Manuel Dibak, Christoph Fröhner, Frank Noé +1

The kinetics of bimolecular reactions in solution depends, among other factors, on intermolecular forces such as steric repulsion or electrostatic interaction. Microscopically, a p…

physics.chem-ph2017★ 33 cited

MSM/RD: Coupling Markov state models of molecular kinetics with reaction-diffusion simulations

Manuel Dibak, Mauricio J. del Razo, David De Sancho +2

Molecular dynamics (MD) simulations can model the interactions between macromolecules with high spatiotemporal resolution but at a high computational cost. By combining high-throug…