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Machine learning techniques are essential tools to compute efficient, yet accurate, force fields for atomistic simulations. This approach has recently been extended to incorporate quantum computational methods, making use of variational…
While federated learning (FL) systems often utilize quantization to battle communication and computational bottlenecks, they have heretofore been limited to deploying fixed-precision quantization schemes. Meanwhile, the concept of…
Is there a way for a designer to evaluate the performance of a given hood frame geometry without spending significant time on simulation setup? This paper seeks to address this challenge by developing a multimodal machine-learning (MMML)…
As financial fraud becomes increasingly complex, effective detection methods are essential. Quantum Machine Learning (QML) introduces certain capabilities that may enhance both accuracy and efficiency in this area. This study examines how…
We investigate the impact of choosing regressors and molecular representations for the construction of fast machine learning (ML) models of thirteen electronic ground-state properties of organic molecules. The performance of each…
For many machine learning applications in science, data acquisition, not training, is the bottleneck even when avoiding experiments and relying on computation and simulation. Correspondingly, and in order to reduce cost and carbon…
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…
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…
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…
Machine learning (ML) is increasingly becoming a helpful tool in the search for novel functional compounds. Here we use classification via random forests to predict the stability of half-Heusler (HH) compounds, using only experimentally…
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…
In this research, a comparative study of four Quantum Machine Learning (QML) models was conducted for fraud detection in finance. We proved that the Quantum Support Vector Classifier model achieved the highest performance, with F1 scores of…
Data science and artificial intelligence are playing an increasingly important role in the physical sciences. Unfortunately, in the field of energetic materials data scarcity limits the accuracy and even applicability of ML tools. To…
Analysis of reactive-diffusion simulations requires a large number of independent model runs. For each high-fidelity simulation, inputs are varied and the predicted mixing behavior is represented by changes in species concentration. It is…
Machine-learning force fields (MLFFs) have emerged as a promising solution for speeding up ab initio molecular dynamics (MD) simulations, where accurate force predictions are critical but often computationally expensive. In this work, we…
Quantum machine learning (QML) can complement the growing trend of using learned models for a myriad of classification tasks, from image recognition to natural speech processing. A quantum advantage arises due to the intractability of…
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…
Machine learning and quantum computing are two technologies that are causing a paradigm shift in the performance and behavior of certain algorithms, achieving previously unattainable results. Machine learning (kernel classification) has…
An essential aspect for adequate predictions of chemical properties by machine learning models is the database used for training them. However, studies that analyze how the content and structure of the databases used for training impact the…
Quantum Machine Learning (QML) aims to leverage the principles of quantum mechanics to speed up the process of solving machine learning problems or improve the quality of solutions. Among these principles, entanglement with an auxiliary…