Related papers: Force field optimization by imposing kinetic const…

Stable matching is a fundamental area with many practical applications, such as centralised clearinghouses for school choice or job markets. Recent work has introduced the paradigm of near-feasibility in capacitated matching settings, where…

We develop and analyze an optimization-based method for the coupling of a static peri-dynamic (PD) model and a static classical elasticity model. The approach formulates the coupling as a control problem in which the states are the…

Latent force models, a class of hybrid modeling approaches, integrate physical knowledge of system dynamics with a latent force - an unknown, unmeasurable input modeled as a Gaussian process. In this work, we introduce two optimal state…

A new simulation approach of field evaporation is presented. The model combines classical electrostatics with molecular dynamics (MD) simulations. Unlike previous atomic-level simulation approaches, our method does not rely on an…

Dynamic facilitation theory assumes short-ranged dynamic constraints to be the essential feature of supercooled liquids and draws much of its conclusions from the study of kinetically constrained models. While deceptively simple, these…

The concept of molecular mechanics force field has been widely accepted nowadays for studying various processes in biomolecular systems. In this paper, we suggest a modification for the standard CHARMM force field that permits simulations…

This paper presents a method for identifying mechanical parameters of robots or objects, such as their mass and friction coefficients. Key features are the use of off-the-shelf physics engines and the adaptation of a Bayesian optimization…

We present an efficient method to mix well converged ab initio forces with simpler and faster ones in molecular dynamics. While the cheap forces are evaluated every time step, the converged ones correct the trajectory only every n time…

Flow matching trains a neural velocity field by regression against a target velocity associated with a prescribed probability path connecting a simple initial distribution to the data distribution. A central design choice is the path…

We propose a new monotonically convergent algorithm which can enforce spectral constraints on the control field (and extends to arbitrary filters). The procedure differs from standard algorithms in that at each iteration the control field…

Stable states in complex systems correspond to local minima on the associated potential energy surface. Transitions between these local minima govern the dynamics of such systems. Precisely determining the transition pathways in complex and…

The development of self-propelled particles at the micro- and the nanoscale has sparked a huge potential for future applications in active matter physics, microsurgery, and targeted drug delivery. However, while the latter applications…

We introduce a rigorous method to microscopically compute the observables which characterize the thermodynamics and kinetics of rare macromolecular transitions for which it is possible to identify a priori a slow reaction coordinate. In…

We derive a novel efficient scheme to measure the rate constant of transitions between stable states separated by high free energy barriers in a complex environment within the framework of transition path sampling. The method is based on…

This paper presents a topology optimization framework for structural problems subjected to transient loading. The mechanical model assumes a linear elastic isotropic material, infinitesimal strains, and a dynamic response. The optimization…

We present a new method that enables the identification and analysis of both transition and metastable conformational states from atomistic or coarse-grained molecular dynamics (MD) trajectories. Our algorithm is presented and studied by…

When studying high-dimensional dynamical systems such as macromolecules, quantum systems and polymers, a prime concern is the identification of the most probable states and their stationary probabilities or free energies. Often, these…

The widescale deployment of Autonomous Vehicles (AV) appears to be imminent despite many safety challenges that are yet to be resolved. It is well-known that there are no universally agreed Verification and Validation (VV) methodologies…

Extensions and improvements of empirical force fields are discussed in view of applications to computational vibrational spectroscopy and reactive molecular dynamics simulations. Particular focus is on quantitative studies which make…

Simulations with an adaptive time-dependent bias, such as metadynamics, enable an efficient exploration of the conformational space of a system. However, the dynamic information of the system is altered by the bias. With infrequent…