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Rapid advancements in machine-learning methods have led to the emergence of machine-learning-based interatomic potentials as a new cutting-edge tool for simulating large systems with ab initio accuracy. Still, the community awaits universal…

In silico materials design is hampered by the computational complexity of Kohn-Sham DFT, which scales cubically with the system size. Owing to the development of new-generation kinetic energy density functionals (KEDFs), orbital-free DFT…

Debiased machine learning is a meta algorithm based on bias correction and sample splitting to calculate confidence intervals for functionals, i.e. scalar summaries, of machine learning algorithms. For example, an analyst may desire the…

Recent advances in machine learning, combined with the generation of extensive density functional theory (DFT) datasets, have enabled the development of universal machine learning interatomic potentials (uMLIPs). These models offer broad…

Molecular-orbital-based machine learning (MOB-ML) enables the prediction of accurate correlation energies at the cost of obtaining molecular orbitals. Here, we present the derivation, implementation, and numerical demonstration of MOB-ML…

Machine learning interatomic potentials (ML-IAPs) enable quantum-accurate, classical molecular dynamics simulations of large systems, beyond reach of density functional theory (DFT). Yet, their efficiency and ability to predict systems…

Density functional theory (DFT) serves as the basis for computational discovery in materials science and chemistry, yet each calculation demands extensive human effort: adjusting algorithms when convergence stalls, revising plans when…

We introduce DeepDFT, a deep learning model for predicting the electronic charge density around atoms, the fundamental variable in electronic structure simulations from which all ground state properties can be calculated. The model is…

Peak-to-average power ratio (PAPR) remains a major limitation of multicarrier modulation schemes such as orthogonal frequency-division multiplexing (OFDM), reducing power amplifier efficiency and limiting practical transmit power. In this…

We propose a method to debias estimators based on U-statistics with Machine Learning (ML) first-steps. Standard plug-in estimators often suffer from regularization and model-selection biases, producing invalid inferences. We show that…

Bayesian inference is known to provide a general framework for incorporating prior knowledge or specific properties into machine learning models via carefully choosing a prior distribution. In this work, we propose a new type of prior…

Recent advances in decentralized deep learning algorithms have demonstrated cutting-edge performance on various tasks with large pre-trained models. However, a pivotal prerequisite for achieving this level of competitiveness is the…

Prediction of the stable crystal structure for multinary (ternary or higher) compounds with unexplored compositions demands fast and accurate evaluation of free energies in exploring the vast configurational space. The machine-learning…

Machine learning interatomic potentials (MLIPs) based on a large dataset obtained by density functional theory (DFT) calculation have been developed recently. This study gives both conceptual and practical bases for the high accuracy of…

Quantum mechanical methods based on the density functional theory (DFT) offer a realistic possibility of first-principles design of organic donor-acceptor systems and engineered band-gap materials. This promise is contingent upon the…

High-entropy materials (HEMs) have recently emerged as a significant category of materials, offering highly tunable properties. However, the scarcity of HEM data in existing density functional theory (DFT) databases, primarily due to…

Masked autoregressive flow (MAF) is a state-of-the-art non-parametric density estimation technique. It is based on the idea (known as a normalizing flow) that a simple base probability distribution can be mapped into a complicated target…

Inferring parameters of macro-kinetic growth models, typically represented by Ordinary Differential Equations (ODE), from the experimental data is a crucial step in bioprocess engineering. Conventionally, estimates of the parameters are…

Supported nanoparticle catalysts are widely used in the chemical industry. Computational modeling of supported nanoparticles based on density functional theory (DFT) often involves structural searches of stable local minimum energy…

General movement assessment (GMA) is a non-invasive tool for the early detection of brain dysfunction through the qualitative assessment of general movements, and the development of automated methods can broaden its application. However,…