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Lulu Kang

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2 published item(s)

preprint2026arXiv

SAFE-SVD: Sensitivity-Aware Fidelity-Enforcing SVD for Physics Foundation Models

We propose a new method for compressing physics foundation models (PFMs) which is a new trend in AI for Science. While model compression is essential for reducing memory use and accelerating inference in large foundation models, it remains under-explored for PFMs, where preserving physical fidelity is crucial. The challenge lies in the functional nature of physics data, where partial derivatives encode spatiotemporal dynamics and exhibit high sensitivity to compression. Conventional compression methods ignore this structure, often causing severe performance degradation or failure. To address this, we introduce a sensitivity-aware fidelity-enforcing compression framework that explicitly models loss-aware layer sensitivity in the output function space during compression. This provides a new route to compressing scientific foundation models while preserving accuracy and physical fidelity. Experiments show substantial gains over existing methods across multiple models and datasets, achieving significantly higher compression ratios while maintaining accuracy, in some cases by orders of magnitude. More broadly, the work potentially leads to a new subfield of efficient, deployable, and sustainable scientific foundation models in AI for Science.

preprint2023arXiv

Learned Mappings for Targeted Free Energy Perturbation between Peptide Conformations

Targeted free energy perturbation uses an invertible mapping to promote configuration space overlap and the convergence of free energy estimates. However, developing suitable mappings can be challenging. Wirnsberger et al. (2020) demonstrated the use of machine learning to train deep neural networks that map between Boltzmann distributions for different thermodynamic states. Here, we adapt their approach to free energy differences of a flexible bonded molecule, deca-alanine, with harmonic biases with different spring centers. When the neural network is trained until ``early stopping'' - when the loss value of the test set increases - we calculate accurate free energy differences between thermodynamic states with spring centers separated by 1 Å and sometimes 2 Å. For more distant thermodynamic states, the mapping does not produce structures representative of the target state and the method does not reproduce reference calculations.