Reposted by Timothée DevergneCSML IIT Lab @pontilgroup.bsky.social · 17/12/2025Almost 5 years in the making... "Hyperparameter Optimization in Machine Learning" is finally out! 📘 We designed this monograph to be self-contained, covering: Grid, Random & Quasi-random search, Bayesian & Multi-fidelity optimization, Gradient-based methods, Meta-learning. arxiv.org/abs/2410.22854 0139
Reposted by Timothée DevergneJean-Philip Piquemal @jppiquem.bsky.social · 26/03/2025#compchem Good read: Slow dynamical modes from static averages #compchemsky doi.org/10.1063/5.02...doi.orgSlow dynamical modes from static averagesIn recent times, efforts have been made to describe the evolution of a complex system not through long trajectories but via the study of probability distributio 062
Timothée Devergne @tdevergne.bsky.social · 26/03/2025Finally, using this spectral decomposition, we can also compute the time evolution of observables, such as the occupation numbers of metastable states. This is shown here for the alanine tetrapeptide molecule, for an initial distribution centered in the least stable state of the molecule. 000
Timothée Devergne @tdevergne.bsky.social · 26/03/2025Each eigenpair gives information about the transition mechanism, shown here for the alanine dipeptide molecule. We even show that good information can be obtained from a simulation biased with a poor collective variable (here the psi angle) 100
Timothée Devergne @tdevergne.bsky.social · 26/03/2025To do so, we only need to compute averages with respect to the Boltzmann distribution, which means that biased simulations can be used by simply reweighting the averages. 100
Timothée Devergne @tdevergne.bsky.social · 26/03/2025In this paper, we model the relaxation from an initial probabiluty distribution towards the Boltzmann one with a Langevin equation. Using this assumption, we learn the associated infinitesimal generator and its spectral decomposition. 100
Timothée Devergne @tdevergne.bsky.social · 26/03/2025I am excited to share with you our new work with Vladimir Kostic, @pontilgroup.bsky.social and Michele Parrinello doi.org/10.1063/5.02...doi.orgSlow dynamical modes from static averagesIn recent times, efforts have been made to describe the evolution of a complex system not through long trajectories but via the study of probability distributio 130
Reposted by Timothée DevergneCSML IIT Lab @pontilgroup.bsky.social · 15/01/20251/ 🚀 Over the past two years, our team, CSML, at IIT, has made significant strides in the data-driven modeling of dynamical systems. Curious about how we use advanced operator-based techniques to tackle real-world challenges? Let’s dive in! 🧵👇 153