9 papers
The narrow escape problem in arbitrary dimension
Louis Carillo, Tony Lelièvre, Thomas Normand +2
The narrow escape problem is a prototypical example for studying entropic metastability, motivated by the analysis of biological and chemical systems. The problem concerns the dete…
Approximating committor functions: Objective functions and training data sampling
Thomas Pigeon, Gabriel Stoltz, Tony Lelièvre
Many molecular dynamics simulations aim at studying transitions between two states (from reactants to products). In this context, the committor function (which gives for a given mo…
Adaptive Momentum and Nonlinear Damping for Neural Network Training
Aikaterini Karoni, Rajit Rajpal, Benedict Leimkuhler +1
Momentum Stochastic Gradient Descent (mSGD) relies on a fixed momentum coefficient shared across all parameters, failing to account for the heterogeneous structure of modern loss l…
Efficient Monte Carlo sampling of metastable systems using non-local collective variable updates
Christoph Schönle, Davide Carbone, Marylou Gabrié +2
Monte Carlo simulations are widely used to simulate complex molecular systems, but standard approaches suffer from metastability. Lately, the use of non-local proposal updates in a…
Shape optimization of metastable states
Noé Blassel, Tony Lelièvre, Gabriel Stoltz
The definition of metastable states is an ubiquitous task in the design and analysis of molecular simulations, and is a crucial input in a variety of acceleration methods for the s…
Generative modeling of conditional probability distributions on the level-sets of collective variables
Fatima-Zahrae Akhyar, Wei Zhang, Gabriel Stoltz +1
Given a probability distribution in represented by data, we study in this paper the generative modeling of the corresponding conditional probability distributio…