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The Efficient Adaptive Transformer (EAT) framework unifies three adaptive efficiency techniques - progressive token pruning, sparse attention, and dynamic early exiting - into a single, reproducible architecture for input-adaptive…
Active, selective and stable catalysts are imperative for sustainable energy conversion, and engineering materials with such properties are highly desired. High-entropy alloys (HEAs) offer a vast compositional space for tuning such…
New energy-density functionals (EDFs) inspired by effective-field theories (EFTs) have been recently proposed. The present work focuses on three of such functionals which were developed to produce satisfactory equations of state for nuclear…
Effective Field Theory (EFT) stands as a cornerstone in modern theoretical physics, offering a powerful framework for describing the dynamics of physical systems across a wide range of energy scales. This article provides an in-depth…
Training data attribution (TDA) methods ask which training documents are responsible for a model behavior. However, models often learn broad concepts shared across many examples. Moreover, existing TDA methods are supervised -- they require…
We propose a novel idea to construct an effective interaction under energy-density-functional (EDF) theories which is adaptive to the enlargement of the model space. Guided by effective field theory principles, iterations of interactions as…
We present Free energy Estimators with Adaptive Transport (FEAT), a novel framework for free energy estimation -- a critical challenge across scientific domains. FEAT leverages learned transports implemented via stochastic interpolants and…
Self-diffusion and interdiffusion coefficients of binary ionic mixtures are evaluated using the Effective Potential Theory (EPT), and the predictions are compared with the results of molecular dynamics simulations. We find that EPT agrees…
We have developed a method that can analyze large random grain boundary (GB) models with the accuracy of density functional theory (DFT) calculations using active learning. It is assumed that the atomic energy is represented by the linear…
Effective Field Theory (EFT) provides a powerful framework that exploits a separation of scales in physical systems to perform systematically improvable, model-independent calculations. Particularly interesting are few-body systems with…
Density fitting is used throughout quantum chemistry to simplify the electron-electron interaction energy (EE). A fundamental property of quantum chemistry, and DFT in particular, is that a variational principle connects the EE to a…
I develop an Effective Field Theory (EFT) framework to compute jet substructure observables for heavy ion collision experiments. As an illustration, I consider dijet events that accompany the formation of a weakly coupled Quark Gluon…
The calculation of electron density distribution using density functional theory (DFT) in materials and molecules is central to the study of their quantum and macro-scale properties, yet accurate and efficient calculation remains a…
In this dissertation, I introduce the principles and methods of effective field theory and describe my work in three EFTs: First, in the perturbative QCD region, I use soft collinear effective theory (SCET) to prove that strong interaction…
Density functional theory (DFT) stands as a cornerstone method in computational quantum chemistry and materials science due to its remarkable versatility and scalability. Yet, it suffers from limitations in accuracy, particularly when…
Density Functional Theory (DFT) is widely used for atomistic simulations. However, its reach stays limited due to several limitations such as lack of accurate exchange-correlation functional, requirement of costly O(N 3) diagonalization…
Ensemble Adversarial Training (EAT) attempts to enhance the robustness of models against adversarial attacks by leveraging multiple models. However, current EAT strategies tend to train the sub-models independently, ignoring the cooperative…
Density functional theory (DFT) is the de facto approach for predicting self-consistent-field electronic structures of ground-state configurations of complex atoms, molecules, and solids and providing their property data for materials…
We present an effective field theory (EFT) for a model-independent description of deformed atomic nuclei. In leading order this approach recovers the well-known results from the collective model by Bohr and Mottelson. When higher-order…
We develop an effective field theory (EFT) for nuclear vibrations. The key ingredients - quadrupole degrees of freedom, rotational invariance, and a breakdown scale around the three-phonon level - are taken from data. The EFT is developed…