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Efficiently creating a concise but comprehensive data set for training machine-learned interatomic potentials (MLIPs) is an under-explored problem. Active learning, which uses biased or unbiased molecular dynamics (MD) to generate candidate…

This study systematically investigates two multi-fidelity strategies used to train machine-learned force fields (MLFFs) -- pre-training/fine-tuning and multi-headed training -- and elucidates the mechanisms underpinning their success. For…

Large language models (LLMs) deployed on edge servers are increasingly used in latency-sensitive applications such as personalized assistants, recommendation, and content moderation. However, the non-stationary nature of user data…

The rapid development of universal machine learning potentials (uMLPs) has enabled efficient, accurate predictions of diverse material properties across broad chemical spaces. While their capability for modeling phonon properties is…

Precise representations of 3D faces are beneficial to various computer vision and graphics applications. Due to the data discretization and model linearity, however, it remains challenging to capture accurate identity and expression clues…

Meshfree simulation methods are emerging as compelling alternatives to conventional mesh-based approaches, particularly in the fields of Computational Fluid Dynamics (CFD) and continuum mechanics. In this publication, we provide a…

Machine-learning interatomic potentials (MLIPs) enable large-scale atomistic simulations at moderate computational cost while retaining ab initio accuracy. MLIPs trained on coupled-cluster data, particularly CCSD(T), have emerged as a…

Machine learning force fields have emerged as promising tools for molecular dynamics (MD) simulations, potentially offering quantum-mechanical accuracy with the efficiency of classical MD. Inspired by foundational large language models,…

A machine learning method to predict steady external fluid flows using elliptic input features is introduced. Using data from as few as one high-fidelity simulation, the proposed method produces models generalizable under changes to…

This paper explores the recent advancements in enhancing Computational Fluid Dynamics (CFD) tasks through Machine Learning (ML) techniques. We begin by introducing fundamental concepts, traditional methods, and benchmark datasets, then…

Machine learning techniques are essential tools to compute efficient, yet accurate, force fields for atomistic simulations. This approach has recently been extended to incorporate quantum computational methods, making use of variational…

The accuracy of density-functional theory (DFT) is determined by the quality of the approximate functionals, such as exchange-correlation in electronic DFT and the excess functional in the classical DFT formalism of fluids. The exact…

Biomolecular thermodynamics and spectroscopy depend on relative conformer energies, local curvatures, and collective dipole fluctuations on the potential-energy surface. Conventional molecular mechanics force fields enable large-scale…

Machine learning models are rapidly becoming widely used to simulate complex physicochemical phenomena with ab initio accuracy. Here, we use one such model as well as direct density functional theory (DFT) calculations to investigate the…

Thermal fluid processes are inherently multi-physics and multi-scale, involving mass-momentum-energy transport phenomena. Thermal fluid simulation (TFS) is based on solving conservative equations, for which - except for "first-principle"…

Grand canonical Monte Carlo (GCMC) simulations are essential for screening metal-organic frameworks (MOFs) for gas adsorption, yet their accuracy is limited by underlying interatomic potentials. Universal machine-learned interatomic…

Molecular dynamics (MD) is a powerful approach for modelling molecular systems, but it remains computationally intensive on spatial and time scales of many macromolecular systems of biological interest. To explore the opportunities offered…

The promise of machine learning interatomic potentials (MLIPs) has led to an abundance of public quantum mechanical (QM) training datasets. The quality of an MLIP is directly limited by the accuracy of the energies and atomic forces in the…

We present an evaluation of CSP-MACE-{\AA}, a machine learning interatomic potential intended to replace DFT in crystal structure prediction (CSP). We decompose the total energy into separate intramolecular and intermolecular components.…

Machine learning (ML) has emerged as a pervasive tool in science, engineering, and beyond. Its success has also led to several synergies with molecular dynamics (MD) simulations, which we use to identify and characterize the major…