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We present an efficient data-driven regression approach for constructing reduced-order models (ROMs) of reaction-diffusion systems exhibiting pattern formation. The ROMs are learned non-intrusively from available training data of physically…

This study examines how artificial intelligence (AI), especially Reinforcement Learning (RL), can be used in farming to boost crop yields, fine-tune nitrogen use and watering, and reduce nitrate runoff and greenhouse gases, focusing on…

Tailoring the performance of next-generation high entropy materials requires a deep understanding of the competition between entropy-driven random solid solution and enthalpy-driven chemical ordering. Investigating such order and disorder…

Trajectory-wise data-driven reduced order models (ROMs) tend to be sensitive to training data, and thus lack robustness. We propose to construct a robust stochastic ROM closure (S-ROM) from data consisting of multiple trajectories from…

In systems governed by nonlinear partial differential equations such as fluid flows, the design of state estimators such as Kalman filters relies on a reduced-order model (ROM) that projects the original high-dimensional dynamics onto a…

Molecular dynamics simulations are indispensable for exploring the behavior of atoms and molecules. Grounded in quantum mechanical principles, quantum molecular dynamics provides high predictive power but its computational cost is dominated…

High-fidelity scale-resolving simulations of turbulent flows quickly become prohibitively expensive, especially at high Reynolds numbers. As a remedy, we may use multifidelity models (MFM) to construct predictive models for flow quantities…

A dynamical low-rank approximation is developed for reduced-order modeling (ROM) of the filtered density function (FDF) transport equation, which is utilized for large eddy simulation (LES) of turbulent reacting flows. In this methodology,…

Inverse problems are pervasive mathematical methods in inferring knowledge from observational and experimental data by leveraging simulations and models. Unlike direct inference methods, inverse problem approaches typically require many…

Post-Training Quantization (PTQ) is essential for deploying Large Language Models (LLMs) on memory-constrained devices, yet it renders models static and difficult to fine-tune. Standard fine-tuning paradigms, including Reinforcement…

Machine learning (ML) can be used to construct surrogate models for the fast prediction of a property of interest. ML can thus be applied to chemical projects, where the usual experimentation or calculation techniques can take hours or days…

Scientists conduct large-scale simulations to compute derived quantities-of-interest (QoI) from primary data. Often, QoI are linked to specific features, regions, or time intervals, such that data can be adaptively reduced without…

While machine learning (ML) models have been able to achieve unprecedented accuracies across various prediction tasks in quantum chemistry, it is now apparent that accuracy on a test set alone is not a guarantee for robust chemical modeling…

The combination of modern scientific computing with electronic structure theory can lead to an unprecedented amount of data amenable to intelligent data analysis for the identification of meaningful, novel, and predictive structure-property…

Reduced order modeling (ROM) provides an efficient framework to compute solutions of parametric problems. Basically, it exploits a set of precomputed high-fidelity solutions --- computed for properly chosen parameters, using a full-order…

Virtualization of network functions (as virtual routers, virtual firewalls, etc.) enables network owners to efficiently respond to the increasing dynamicity of network services. Virtual Network Functions (VNFs) are easy to deploy, update,…

The use of Internet of Things (IoT) technologies is becoming a preferred solution for the assessment of tailings dams' safety. Real-time sensor monitoring proves to be a key tool for reducing the risk related to these ever-evolving…

Model-free reinforcement learning based methods such as Proximal Policy Optimization, or Q-learning typically require thousands of interactions with the environment to approximate the optimum controller which may not always be feasible in…

The helium I line intensity ratio (LIR) method is used to measure the electron density ($n_e$) and temperature ($T_e$) of fusion-relevant plasmas. Although the collisional-radiative model (CRM) has been used to predict $n_e$ and $T_e$,…

Effectively integrating molecular graph structures with Large Language Models (LLMs) is a key challenge in drug discovery. Most existing multi-modal alignment methods typically process these structures by fine-tuning the LLM or adding a…