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Universal machine-learned interatomic potentials (U-MLIPs) have demonstrated effectiveness across diverse atomistic systems but often require fine-tuning for task-specific accuracy. We investigate the fine-tuning of two MACE-based…

Machine learning interatomic potentials (MLIPs) have massively changed the field of atomistic modeling. They enable the accuracy of density functional theory in large-scale simulations while being nearly as fast as classical interatomic…

Deep neural networks (DNNs) are state-of-the-art algorithms for multiple applications, spanning from image classification to speech recognition. While providing excellent accuracy, they often have enormous compute and memory requirements.…

The deployment of deep neural networks (DNNs) on compute-in-memory (CiM) accelerators offers significant energy savings and speed-up by reducing data movement during inference. However, the reliability of CiM-based systems is challenged by…

The rapid development of universal machine learning interatomic potentials (uMLIPs) has demonstrated the possibility for generalizable learning of the universal potential energy surface. In principle, the accuracy of uMLIPs can be further…

Training machine learning interatomic potentials (MLIPs) on total energies of molecular clusters using differential or transfer learning is becoming a popular route to extend the accuracy of correlated wave-function theory to condensed…

Large-scale atomistic simulations of materials heavily rely on interatomic potentials, which predict the system energy and atomic forces. One of the recent developments in the field is constructing interatomic potentials by machine-learning…

Multiplex graphs, with multiple edge types (graph views) among common nodes, provide richer structural semantics and better modeling capabilities. Multiplex Graph Neural Networks (MGNNs), typically comprising view-specific GNNs and a…

Machine learning interatomic potentials (MLIPs) offer first-principles accuracy with reduced computational cost, but their transferability across different thermodynamic states remains questionable, particularly for fluid systems where…

Recent years have witnessed the great success of Graph Neural Networks (GNNs) in handling graph-related tasks. However, MLPs remain the primary workhorse for practical industrial applications due to their desirable inference efficiency and…

Machine-learned interatomic potentials (MLIPs) promise to provide near density-functional theory accuracy at a fraction of the computational cost, offering a transformative route toward genuinely predictive chemistry. Yet their predictive…

The application of deep learning methods to speed up the resolution of challenging power flow problems has recently shown very encouraging results. However, power system dynamics are not snap-shot, steady-state operations. These dynamics…

In this study, we present a framework aimed at enhancing molecular property prediction through the integration of local descriptors obtained from large-scale pretrained machine learning potentials into three-dimensional graph neural…

We propose a novel approach for constructing training databases for Machine-Learned Interatomic Potential (MLIP) models, specifically designed to capture phase properties across a wide range of conditions. The framework is uniquely…

Prompt tuning is a parameter-efficient way to deploy large-scale pre-trained models to downstream tasks by adding task-specific tokens. In terms of vision-language pre-trained (VLP) models, prompt tuning often requires a large number of…

Many materials properties depend on higher-order derivatives of the potential energy surface, yet machine learned interatomic potentials (MLIPs) trained with a standard loss on energy, force, and stress errors can exhibit error in…

The prediction of the atomistic structure and properties of crystals including defects based on ab-initio accurate simulations is essential for unraveling the nano-scale mechanisms that control the micromechanical and macroscopic behaviour…

Hybrid light fidelity (LiFi) and wireless fidelity (WiFi) networks are a promising paradigm of heterogeneous network (HetNet), attributed to the complementary physical properties of optical spectra and radio frequency. However, the current…

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Density functional theory (DFT) is one of the main methods in Quantum Chemistry that offers an attractive trade off between the cost and accuracy of quantum chemical computations. The electron density plays a key role in DFT. In this work,…