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Solving quantum many-body problems is one of the fundamental challenges in quantum chemistry. While neural network quantum states (NQS) have emerged as a promising computational tool, its training process incurs exponentially growing…

Quantum error correction is widely thought to be the key to fault-tolerant quantum computation. However, determining the most suited encoding for unknown error channels or specific laboratory setups is highly challenging. Here, we present a…

Molecular dynamics simulations are a central computational methodology in materials design for relating atomic composition to mechanical properties. However, simulating materials with atomic-level resolution on a macroscopic scale is…

Understanding the theoretical capabilities and limitations of quantum machine learning (QML) models to solve machine learning tasks is crucial to advancing both quantum software and hardware developments. Similarly to the classical setting,…

If NISQ-era quantum computers are to perform useful tasks, they will need to employ powerful error mitigation techniques. Quasi-probability methods can permit perfect error compensation at the cost of additional circuit executions, provided…

One of the potential applications of a quantum computer is solving quantum chemical systems. It is known that one of the fastest ways to obtain somewhat accurate solutions classically is to use approximations of density functional theory.…

Quantum reservoir computers (QRCs) have emerged as a promising approach to quantum machine learning, since they utilize the natural dynamics of quantum systems for data processing and are simple to train. Here, we consider $n$-qubit quantum…

Reinforcement learning studies how an agent should interact with an environment to maximize its cumulative reward. A standard way to study this question abstractly is to ask how many samples an agent needs from the environment to learn an…

Machine Learning techniques can be used to represent high-dimensional potential energy surfaces for reactive chemical systems. Two such methods are based on a reproducing kernel Hilbert space representation or on deep neural networks. They…

Variational quantum algorithms provide a direct, physics-based approach to protein structure prediction, but their accuracy is limited by the coarse resolution of the energy landscapes generated on current noisy devices. We propose a hybrid…

Many challenges arising in Quantum Technology can be successfully addressed using a set of machine learning algorithms collectively known as reinforcement learning (RL), based on adaptive decision-making through interaction with the quantum…

The molecular energies of chemical systems have been successfully calculated on quantum computers, however, more attention has been paid to the dynamic process of chemical reactions in practical application, especially in catalyst design,…

The increasing capabilities of Machine Learning (ML) models go hand in hand with an immense amount of data and computational power required for training. Therefore, training is usually outsourced into HPC facilities, where we have started…

Attempts to apply Neural Networks (NN) to a wide range of research problems have been ubiquitous and plentiful in recent literature. Particularly, the use of deep NNs for understanding complex physical and chemical phenomena has opened a…

Adversarial training is a standard defense against malicious input perturbations in security-critical machine-learning systems. Its main burden is structural: before every parameter update, the current model must first be attacked to find a…

Quantum machine learning promises to efficiently solve important problems. There are two persistent challenges in classical machine learning: the lack of labeled data, and the limit of computational power. We propose a novel framework that…

Quantum machine learning (QML) models, like their classical counterparts, are vulnerable to adversarial attacks, hindering their secure deployment. Here, we report the first systematic experimental robustness benchmark for 20-qubit quantum…

With the rapid advent of quantum computing, hybrid quantum-classical machine learning has shown promising computational advantages in many key fields. Quantum reinforcement learning, as one of the most challenging tasks, has recently…

Photo-induced processes are fundamental in nature, but accurate simulations are seriously limited by the cost of the underlying quantum chemical calculations, hampering their application for long time scales. Here we introduce a method…

Machine learning force fields show great promise in enabling more accurate molecular dynamics simulations compared to manually derived ones. Much of the progress in recent years was driven by exploiting prior knowledge about physical…