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P. Krokidas

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Preprint Aug 2026

Towards trajectory-unsupervised physics-informed neural solvers for molecular dynamics

The results indicate that physically meaningful molecular trajectories can emerge directly from physics-only supervision, supporting the feasibility of trajectory-unsupervised neural solvers for molecular dynamics.

Petros Triantafyllos, P. Krokidas, C. Rekatsinas · 0 citations
Jul 2026

Frugal Bayesian Optimization: Scalable Surrogates for Data- and Resource-Limited Discovery

A surrogate-recommendation framework is introduced that predicts the most suitable BO surrogate from inexpensive dataset characteristics and establishes FruBO as a reproducible, compute-aware baseline for Bayesian Optimization and provides practical guidance for surrogate selection under limited computational and experimental budgets.

P. Krokidas, C. Rekatsinas, Vassilis Sioros et al. · 1 citation

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