Related papers: System-specific parameter optimization for non-pol…
In the era of foundation models, fine-tuning pre-trained models for specific downstream tasks has become crucial. This drives the need for robust fine-tuning methods to address challenges such as model overfitting and sparse labeling.…
Neural network controllers trained via behavior cloning are increasingly deployed in cyber-physical systems (CPS), yet practitioners lack tools to trace controller failures back to training data. Existing data attribution methods assume…
Large language models have revolutionized artificial intelligence by enabling large, generalizable models trained through self-supervision. This paradigm has inspired the development of scientific foundation models (FMs). However, applying…
The Fast Multipole Method (FMM) offers an acceleration for pairwise interaction calculation, known as $N$-body problems, from $\mathcal{O}(N^2)$ to $\mathcal{O}(N)$ with $N$ particles. This has brought dramatic increase in the capability of…
Foundation Models (FMs) have become essential components in modern software systems, excelling in tasks such as pattern recognition and unstructured data processing. However, their capabilities are complemented by the precision,…
The optimal power flow (OPF) is an optimization model dedicated to the development of computational tools used for the planning and operation of electric power systems (EPS). In this work, based on the polar formulation, an extended convex…
We present a super-polynomial improvement in the precision scaling of quantum simulations for coupled classical-quantum systems in this paper. Such systems are found, for example, in molecular dynamics simulations within the…
The accuracy of molecular simulations is fundamentally limited by the interatomic potentials that govern atomic interactions. Traditional potential development, which relies heavily on ab initio calculations, frequently struggles to…
Molecular dynamics (MD) simulates the time evolution of atomic systems governed by interatomic forces, and the fidelity of these simulations depends critically on the underlying force model. Classical force fields (CFFs) rely on fixed…
We propose an efficient algorithm for the evaluation of the potential and its gradient of gravitational/electrostatic $N$-body systems, which we call particle mesh multipole method (PMMM or PM$^3$). PMMM can be understood both as an…
Frontal photopolymerization (FPP) provides a versatile method for the rapid fabrication of solid polymer network materials by exposing photosensitive molecules to light. Dimensional control of structures created by this process is crucial…
We propose a general strategy to develop accurate Force Fields (FF) for metallic systems derived from ab initio quantum mechanical (QM) calculations; we illustrate this approach for tantalum. As input data to the FF we use the linearized…
We present a real-space formulation and higher-order finite-difference implementation of periodic Orbital-free Density Functional Theory (OF-DFT). Specifically, utilizing a local reformulation of the electrostatic and kernel terms, we…
Scientific software is often driven by multiple parameters that affect both accuracy and performance. Since finding the optimal configuration of these parameters is a highly complex task, it extremely common that the software is used…
This paper introduces a new model for highly accurate distribution voltage solutions, coined as a parameterized linear power flow model. The proffered model is grounded on a physical model of linear power flow equations, and uses…
Conditional flow matching (CFM) has emerged as a powerful framework for training continuous normalizing flows due to its computational efficiency and effectiveness. However, standard CFM often produces paths that deviate significantly from…
An adaptive parametric reduced-order modeling method based on interpolating poles of reduced-order models is proposed in this paper. To guarantee correct interpolation, a pole-matching process is conducted to determine which poles of two…
Machine learned interatomic interaction potentials have enabled efficient and accurate molecular simulations of closed systems. However, external fields, which can greatly change the chemical structure and/or reactivity, have been seldom…
The applicability of the three steps systematic parametrization procedure (3SSPP) to develop a force field for primary amines was evaluated in the present work. Previous simulations of primary amines show that current force fields (FF) can…
It is challenging to parameterize the force field for calcium ions (Ca2+) in calcium-binding proteins because of their unique coordination chemistry that involves the surrounding atoms required for stability. In this work, we observed wide…