Georgios Kementzidis

Haochun Wang, Ruichen Xu, Georgios Kementzidis et al.

Test-time adaptation (TTA) has recently emerged as a promising approach for improving time series forecasting (TSF) under distribution shift. Existing TSF-TTA methods differ in how they utilize revealed targets, yet the resulting adaptation protocols remain heterogeneous and lack a clearly unified formulation. To address this issue, we revisit TSF-TTA from the perspective of protocol cleanliness and propose an adaptation protocol based solely on matured ground truth, yielding a more principled setting for adaptation. Under this protocol, we further diagnose existing adapters in the frequency domain and find that their prediction corrections often exhibit limited and weakly structured spectral modifications. Motivated by this diagnosis, we propose Frequency-Aware Calibration (FAC), a lightweight calibration method that directly parameterizes prediction corrections in the frequency domain. Across diverse datasets, forecasting horizons, and source forecasters, FAC achieves competitive and consistent performance while requiring substantially fewer trainable parameters than the compared TSF-TTA adapters.

Zongyu Wu, Ruichen Xu, Luoyao Chen et al.

We propose a Kolmogorov-Arnold Representation-based Hamiltonian Neural Network (KAR-HNN) that replaces the Multilayer Perceptrons (MLPs) with univariate transformations. While Hamiltonian Neural Networks (HNNs) ensure energy conservation by learning Hamiltonian functions directly from data, existing implementations, often relying on MLPs, cause hypersensitivity to the hyperparameters while exploring complex energy landscapes. Our approach exploits the localized function approximations to better capture high-frequency and multi-scale dynamics, reducing energy drift and improving long-term predictive stability. The networks preserve the symplectic form of Hamiltonian systems, and thus maintain interpretability and physical consistency. After assessing KAR-HNN on four benchmark problems including spring-mass, simple pendulum, two- and three-body problem, we foresee its effectiveness for accurate and stable modeling of realistic physical processes often at high dimensions and with few known parameters.

Georgios Kementzidis, Erin Wong, John Nicholson et al.

The techniques of data-driven backmapping from coarse-grained (CG) to fine-grained (FG) representation often struggle with accuracy, unstable training, and physical realism, especially when applied to complex systems such as proteins. In this work, we introduce a novel iterative framework by using conditional Variational Autoencoders and graph-based neural networks, specifically designed to tackle the challenges associated with such large-scale biomolecules. Our method enables stepwise refinement from CG beads to full atomistic details. We outline the theory of iterative generative backmapping and demonstrate via numerical experiments the advantages of multistep schemes by applying them to proteins of vastly different structures with very coarse representations. This multistep approach not only improves the accuracy of reconstructions but also makes the training process more computationally efficient for proteins with ultra-CG representations.