Workshops

Fluctuations, collective variables, and rare events

Coarse-graining approaches in materials systems undergoing coarsening

Machine learning of chemical reactions

Finding slow modes and accessing very long timescales in molecular dynamics

Parametrizing coarse-grained molecular systems from ab-initio computations: some elements

Design and Discovery using Material Modeling Methods

Modeling and Simulation of Amorphous Ceramics: From Graphs and Networks to Predictive Simulations

Collective variable description of crystal anharmonicity

Thermal conductivity as a function of chemical composition and structure of materials

Charge Optimized Many-Body (COMB) Potentials for Simulation of Complex Materials Structures: Applications and Rational Design

Identifying relevant parameters for modeling stimuli-responsive biopolymeric morphologies

Finding Reaction Coordinates in Molecular Dynamics

Data and the computational modeling of complex/multiscale systems: The science of crystal balls

Exploration and learning of free energy landscapes of molecular crystals and oligopeptides

Modeling reactive events in molecular systems

Bayesian inference and model reduction with observation data

Trajectory stratification for rare event simulation

Data-driven methods for discovery of observables and Koopman embeddings in dynamical systems

Extraction and Prediction Of Coherent Patterns in Incompressible Flows through Space-Time Koopman Analysis

On numerical calculus of probability density functions

Fast, hierarchical algorithms in computational science

Thermodynamically Motivated Approaches to Collective Variables

Applications of accelerated molecular dynamics in materials science: Insights into kinetic processes in complex materials