Related papers: Boosting quantum machine learning models with mult…

We present an application of the blackbox matrix-matrix multiplication (BBMM) algorithm to scale up the Gaussian Process (GP) training of molecular energies in the molecular-orbital based machine learning (MOB-ML) framework. An alternative…

Quantum computing (QC) and machine learning (ML), taken individually or combined into quantum-assisted ML (QML), are ascending computing paradigms whose calculations come with huge potential for speedup, increase in precision, and resource…

We present a perspective on molecular machine learning (ML) in the field of chemical process engineering. Recently, molecular ML has demonstrated great potential in (i) providing highly accurate predictions for properties of pure components…

We introduce and analyze a novel quantum machine learning model motivated by convolutional neural networks. Our quantum convolutional neural network (QCNN) makes use of only $O(\log(N))$ variational parameters for input sizes of $N$ qubits,…

In Markov decision processes (MDPs), quantile risk measures such as Value-at-Risk are a standard metric for modeling RL agents' preferences for certain outcomes. This paper proposes a new Q-learning algorithm for quantile optimization in…

We present a geometric formulation of the Multiple Kernel Learning (MKL) problem. To do so, we reinterpret the problem of learning kernel weights as searching for a kernel that maximizes the minimum (kernel) distance between two convex…

Computational quantum chemistry plays a critical role in drug discovery, chemical synthesis, and materials science. While first-principles methods, such as density functional theory (DFT), provide high accuracy in modeling electronic…

Quantum machine learning (QML), which combines quantum computing with machine learning, is widely believed to hold the potential to outperform traditional machine learning in the era of noisy intermediate-scale quantum (NISQ). As one of the…

Recent advancements in quantum computing (QC) and machine learning (ML) have fueled significant research efforts aimed at integrating these two transformative technologies. Quantum machine learning (QML), an emerging interdisciplinary…

Quantum-classical Hybrid Machine Learning (QHML) models are recognized for their robust performance and high generalization ability even for relatively small datasets. These qualities offer unique advantages for anti-cancer drug response…

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,…

Quantum kernel methods offer significant theoretical benefits by rendering classically inseparable features separable in quantum space. Yet, the practical application of Quantum Machine Learning (QML), currently constrained by the…

Image processing is one of the most promising applications for quantum machine learning (QML). Quanvolutional Neural Networks with non-trainable parameters are the preferred solution to run on current and near future quantum devices. The…

Quantum machine learning, as an extension of classical machine learning that harnesses quantum mechanics, facilitates effiient learning from data encoded in quantum states. Training a quantum neural network typically demands a substantial…

In the past two decades, machine learning potentials (MLP) have reached a level of maturity that now enables applications to large-scale atomistic simulations of a wide range of systems in chemistry, physics and materials science. Different…

Conventional kernel-based machine learning models for ab initio potential energy surfaces, while accurate and convenient in small data regimes, suffer immense computational cost as training set sizes increase. We introduce QML-Lightning, a…

High-quality, large-scale datasets have played a crucial role in the development and success of classical machine learning. Quantum Machine Learning (QML) is a new field that aims to use quantum computers for data analysis, with the hope of…

This paper presents, via an explicit example with a real-world dataset, a hands-on introduction to the field of quantum machine learning (QML). We focus on the case of learning with a single qubit, using data re-uploading techniques. After…

We develop a combined machine learning (ML) and quantum mechanics approach that enables data-efficient reconstruction of flexible molecular force fields from high-level ab initio calculations, through the consideration of fundamental…

Multifidelity machine learning (MFML) for quantum chemical (QC) properties has seen strong development in the recent years. The method has been shown to reduce the cost of generating training data for high-accuracy low-cost ML models. In…