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Deep neural networks perform well on classification tasks where data streams are i.i.d. and labeled data is abundant. Challenges emerge with non-stationary training data streams such as continual learning. One powerful approach that has…

Universal Machine Learning Interactomic Potentials (MLIPs) enable accelerated simulations for materials discovery. However, current research efforts fail to impactfully utilize MLIPs due to: 1. Overreliance on Density Functional Theory…

Due to the large number of parameters, the inference phase of Large Language Models (LLMs) is resource-intensive. Unlike traditional model compression, which needs retraining, recent dynamic computation methods show that not all components…

We show that a deep-learning neural network potential (DP) based on density functional theory (DFT) calculations can well describe Cu-Zr materials, an example of a binary alloy system that can coexist in several ordered intermetallics and…

Combining first-principles accuracy and empirical-potential efficiency for the description of the potential energy surface (PES) is the philosopher's stone for unraveling the nature of matter via atomistic simulation. This has been…

Deep equilibrium models (DEQs) have proven to be very powerful for learning data representations. The idea is to replace traditional (explicit) feedforward neural networks with an implicit fixed-point equation, which allows to decouple the…

This work presents a theory to unify the two independent theoretical frameworks of Kohn-Sham (KS) density functional theory (DFT) and reduced density matrix functional theory (RDMFT). The generalization of the KS orbitals to hypercomplex…

Kohn-Sham density functional theory (KS-DFT) has found widespread application in accurate electronic structure calculations. However, it can be computationally demanding especially for large-scale simulations, motivating recent efforts…

Data-enabled predictive control (DeePC) for linear systems utilizes data matrices of recorded trajectories to directly predict new system trajectories, which is very appealing for real-life applications. In this paper we leverage the…

Recent breakthroughs in Deep Neural Networks (DNNs) have fueled a tremendously growing demand for bringing DNN-powered intelligence into mobile platforms. While the potential of deploying DNNs on resource-constrained platforms has been…

Quantum Recurrent Neural Networks (QRNNs) are robust candidates for modelling and predicting future values in multivariate time series. However, the effective implementation of some QRNN models is limited by the need for mid-circuit…

Deep learning recommendation systems rely on feature interaction modules to model complex user-item relationships across sparse categorical and dense features. In large-scale ad ranking, increasing model capacity is a promising path to…

Two-dimensional (2D) materials exhibit a wide range of electronic properties that make them promising candidates for next-generation nanoelectronic devices. Accurate prediction of their quantum transport behavior is therefore of both…

Prompt Tuning (PT) enables the adaptation of Pre-trained Large Language Models (PLMs) to downstream tasks by optimizing a small amount of soft virtual tokens, which are prepended to the input token embeddings. Recently, Decomposed Prompt…

We present Deep-n-Cheap -- an open-source AutoML framework to search for deep learning models. This search includes both architecture and training hyperparameters, and supports convolutional neural networks and multi-layer perceptrons. Our…

Kohn-Sham density functional theory (KS-DFT) is a powerful method to obtain key materials' properties, but the iterative solution of the KS equations is a numerically intensive task, which limits its application to complex systems. To…

We show that deep neural networks can be integrated into, or fully replace, the Kohn-Sham density functional theory scheme for multi-electron systems in simple harmonic oscillator and random external potentials with no feature engineering.…

Transition-state searches are central to understanding reaction mechanisms, but the high computational cost of density-functional theory (DFT) limits their application in high-throughput catalyst and materials discovery. Machine-learned…

Embedded density functional theory (e-DFT) is used to describe the electronic structure of strongly interacting molecular subsystems. We present a general implementation of the Exact Embedding (EE) method [J. Chem. Phys. 133, 084103 (2010)]…

Accuracy of molecular dynamics simulations depends crucially on the interatomic potential used to generate forces. The gold standard would be first-principles quantum mechanics (QM) calculations, but these become prohibitively expensive at…