相关论文: Boosting quantum machine learning models with mult…

We introduce a representation of any atom in any chemical environment for the generation of efficient quantum machine learning (QML) models of common electronic ground-state properties. The representation is based on scaled distribution…

We apply a number of atomic decomposition schemes across the standard QM7 dataset -- a small model set of organic molecules at equilibrium geometry -- to inspect the possible emergence of trends among contributions to atomization energies…

Computational quantum mechanics based molecular and materials design campaigns consume increasingly more high-performance compute resources, making improved job scheduling efficiency desirable in order to reduce carbon footprint or wasteful…

Quantum machine learning (QML) has great potential for the analysis of chemical datasets. However, conventional quantum data-encoding schemes, such as fingerprint encoding, are generally unfeasible for the accurate representation of…

Accurate and efficient prediction of electronic wavefunctions is central to ab initio molecular dynamics (AIMD) and electronic structure theory. However, conventional ab initio methods require self-consistent optimization of electronic…

Quantum machine learning (QML) leverages the potential from machine learning to explore the subtle patterns in huge datasets of complex nature with quantum advantages. This exponentially reduces the time and resources necessary for…

Quantum Computing (QC) offers outstanding potential for molecular characterization and drug discovery, particularly in solving complex properties like the Ground State Energy (GSE) of biomolecules. However, QC faces challenges due to…

As quantum computers become increasingly practical, so does the prospect of using quantum computation to improve upon traditional algorithms. Kernel methods in machine learning is one area where such improvements could be realized in the…

Amorphous materials are coming within reach of realistic computer simulations, but new approaches are needed to fully understand their intricate atomic structures. Here, we show how machine-learning (ML)-based techniques can give new,…

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…

We introduce and evaluate a set of feature vector representations of crystal structures for machine learning (ML) models of formation energies of solids. ML models of atomization energies of organic molecules have been successful using a…

The Coupled Cluster (CC) method is used to compute the electronic correlation energy in atoms and molecules and often leads to highly accurate results. However, due to its single-reference nature, standard CC in its projected form fails to…

Quantum machine learning (QML) is the use of quantum computing for the computation of machine learning algorithms. With the prevalence and importance of classical data, a hybrid quantum-classical approach to QML is called for. Parameterized…

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…

First principles based exploration of chemical space deepens our understanding of chemistry, and might help with the design of new materials or experiments. Due to the computational cost of quantum chemistry methods and the immens number of…

We propose a Quantum Machine Learning (QML) framework that leverages quantum parallelism to process entire training datasets in a single quantum operation, addressing the computational bottleneck of sequential data processing in both…

Highly accurate force fields are a mandatory requirement to generate predictive simulations. Here we present the path for the construction of machine learned molecular force fields by discussing the hierarchical pathway from generating the…

An introduction to the Quantum Chemistry Package (QCP), implemented in the computer algebra system Maple, is presented. The QCP combines sophisticated electronic structure methods and Maple's easy-to-use graphical interface to enable…

Atomic basis sets are widely employed within quantum mechanics based simulations of matter. We introduce a machine learning model that adapts the basis set to the local chemical environment of each atom, prior to the start of self…

Kernel methods play an important role in machine learning applications due to their conceptual simplicity and superior performance on numerous machine learning tasks. Expressivity of a machine learning model, referring to the ability of the…