相关论文: Machine learning the computational cost of quantum…

Machine Learning (ML) models are trained using historical data to classify new, unseen data. However, traditional computing resources often struggle to handle the immense amount of data, commonly known as Big Data, within a reasonable time…

Quantum scattering calculations for all but low-dimensional systems at low energies must rely on approximations. All approximations introduce errors. The impact of these errors is often difficult to assess because they depend on the…

Rational design of compounds with specific properties requires conceptual understanding and fast evaluation of molecular properties throughout chemical compound space (CCS) -- the huge set of all potentially stable molecules. Recent…

We review recent studies dealing with the generation of machine learning models of molecular and solid properties. The models are trained and validated using standard quantum chemistry results obtained for organic molecules and materials…

Binding free energies are a key element in understanding and predicting the strength of protein--drug interactions. While classical free energy simulations yield good results for many purely organic ligands, drugs including transition metal…

Nuclear materials are often demanded to function for extended time in extreme environments, including high radiation fluxes and transmutation, high temperature and temperature gradients, stresses, and corrosive coolants. They also have a…

Quantum Machine Learning (QML) has surfaced as a pioneering framework addressing sequential control tasks and time-series modeling. It has demonstrated empirical quantum advantages notably within domains such as Reinforcement Learning (RL)…

At the intersection of machine learning and quantum computing, Quantum Machine Learning (QML) has the potential of accelerating data analysis, especially for quantum data, with applications for quantum materials, biochemistry, and…

The ability to perform ab initio molecular dynamics simulations using potential energies calculated on quantum computers would allow virtually exact dynamics for chemical and biochemical systems, with substantial impacts on the fields of…

High-throughput approximations of quantum mechanics calculations and combinatorial experiments have been traditionally used to reduce the search space of possible molecules, drugs and materials. However, the interplay of structural and…

The feature vector mapping used to represent chemical systems is a key factor governing the superior data-efficiency of kernel based quantum machine learning (QML) models applicable throughout chemical compound space. Unfortunately, the…

Quantum Machine Learning (QML) has gathered significant attention through approaches like Quantum Kernel Machines. While these methods hold considerable promise, their quantum nature presents inherent challenges. One major challenge is the…

Quantum Machine Learning (QML) is an accelerating field of study that leverages the principles of quantum computing to enhance and innovate within machine learning methodologies. However, Noisy Intermediate-Scale Quantum (NISQ) computers…

Due to the intrinsic complexity and nonlinearity of chemical reactions, direct applications of traditional machine learning algorithms may face with many difficulties. In this study, through two concrete examples with biological background,…

Machine learning (ML) provides access to fast and accurate quantum chemistry (QC) calculations for various properties of interest such as excitation energies. It is often the case that high accuracy in prediction using an ML model, demands…

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…

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…

Quantum Machine Learning (QML) algorithms to solve classifications problems have been made available thanks to recent advancements in quantum computation. While the number of qubits are still relatively small, they have been used for…

Access to quantum computing is steadily increasing each year as the speed advantage of quantum computers solidifies with the growing number of usable qubits. However, the inherent noise encountered when running these systems can lead to…

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…