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Machine learning advances chemistry and materials science by enabling large-scale exploration of chemical space based on quantum chemical calculations. While these models supply fast and accurate predictions of atomistic chemical…

The search for useful applications of noisy intermediate-scale quantum (NISQ) devices in quantum simulation has been hindered by their intrinsic noise and the high costs associated with achieving high accuracy. A promising approach to…

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…

Machine learning (ML) enables accurate and fast molecular property predictions, which are of interest in drug discovery and material design. Their success is based on the principle of similarity at its heart, assuming that similar molecules…

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…

We propose a novel method to train deep convolutional neural networks which learn from multiple data sets of varying input sizes through weight sharing. This is an advantage in chemometrics where individual measurements represent exact…

Machine learning (ML) is a promising approach for performing challenging quantum-information tasks such as device characterization, calibration and control. ML models can train directly on the data produced by a quantum device while…

The construction of the Hamiltonian matrix \textbf{H} is an essential, yet computationally expensive step in \textit{ab-initio} device simulations based on density-functional theory (DFT). In homogeneous structures, the fact that a unit…

The importance of analyzing nontrivial datasets when testing quantum machine learning (QML) models is becoming increasingly prominent in literature, yet a cohesive framework for understanding dataset characteristics remains elusive. In this…

Large scale Density Functional Theory (DFT) based electronic structure calculations are highly time consuming and scale poorly with system size. While semi-empirical approximations to DFT result in a reduction in computational time versus…

Quantum machine learning (QML) requires powerful, flexible and efficiently trainable models to be successful in solving challenging problems. We introduce density quantum neural networks, a model family that prepares mixtures of trainable…

A long-standing goal of science is to accurately solve the Schr\"odinger equation for large molecular systems. The poor scaling of current quantum chemistry algorithms on classical computers imposes an effective limit of about a few dozen…

The semi-empirical pseudopotential method (SEPM) has been widely applied to provide computational insights into the electronic structure, photophysics, and charge carrier dynamics of nanoscale materials. We present "DeepPseudopot", a…

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…

Machine learning (ML) holds great promise for extracting insights from complex quantum many-body data obtained in quantum experiments. This approach can efficiently solve certain quantum problems that are classically intractable, suggesting…

The ground state electron density -- obtainable using Kohn-Sham Density Functional Theory (KS-DFT) simulations -- contains a wealth of material information, making its prediction via machine learning (ML) models attractive. However, the…

Machine learning interatomic potentials (MLIPs) require generating computationally expensive, large-scale training datasets to accurately simulate materials and molecules. Incorporating electronic structure information using multitask…

Quantum machine learning (QML) shows promise for analyzing quantum data. A notable example is the use of quantum convolutional neural networks (QCNNs), implemented as specific types of quantum circuits, to recognize phases of matter. In…

Machine learning (ML) offers considerable promise for the design of new molecules and materials. In real-world applications, the design problem is often domain-specific, and suffers from insufficient data, particularly labeled data, for ML…

Machine learning is a vital part of many real-world systems, but several concerns remain about the lack of interpretability, explainability and robustness of black-box AI systems. Concept Bottleneck Models (CBM) address some of these…