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The task of learning a quantum circuit to prepare a given mixed state is a fundamental quantum subroutine. We present a variational quantum algorithm (VQA) to learn mixed states which is suitable for near-term hardware. Our algorithm represents a generalization of previous VQAs that aimed at learning preparation circuits for pure states. We consider two different ansätze for compiling the target state; the first is based on learning a purification of the state and the second on representing it as a convex combination of pure states. In both cases, the resources required to store and manipulate the compiled state grow with the rank of the approximation. Thus, by learning a lower rank approximation of the target state, our algorithm provides a means of compressing a state for more efficient processing. As a byproduct of our algorithm, one effectively learns the principal components of the target state, and hence our algorithm further provides a new method for principal component analysis. We investigate the efficacy of our algorithm through extensive numerical implementations, showing that typical random states and thermal states of many body systems may be learnt this way. Additionally, we demonstrate on quantum hardware how our algorithm can be used to study hardware noise-induced states.

 

Bidirectional quantum teleportation is a fundamental protocol for exchanging quantum information between two parties. Specifically, two individuals make use of a shared resource state as well as local operations and classical communication (LOCC) to swap quantum states. In this work, we concisely highlight the contributions of our companion paper [A. U. Siddiqui and M. M. Wilde, arXiv:2010.07905 (2020)]. We develop two different ways of quantifying the error of nonideal bidirectional teleportation by means of the normalized diamond distance and the channel infidelity. We then establish that the values given by both metrics are equal for this task. Additionally, by relaxing the set of operations allowed from LOCC to those that completely preserve the positivity of the partial transpose, we obtain semidefinite programing lower bounds on the error of nonideal bidirectional teleportation. We evaluate these bounds for some key examples—isotropic states and when there is no resource state at all. In both cases, we find an analytical solution. The second example establishes a benchmark for classical versus quantum bidirectional teleportation. Another example that we investigate consists of two Bell states that have been sent through a generalized amplitude damping channel. For this scenario, we find an analytical expression for the error, as well as a numerical solution that agrees with the former up to numerical precision.

 

Machine learning has been applied to a wide variety of models, from classical statistical mechanics to quantum strongly correlated systems, for classifying phase transitions. The recently proposed quantum convolutional neural network (QCNN) provides a new framework for using quantum circuits instead of classical neural networks as the backbone of classification methods. We present the results from training the QCNN by the wavefunctions of the variational quantum eigensolver for the one-dimensional transverse field Ising model (TFIM). We demonstrate that the QCNN identifies wavefunctions corresponding to the paramagnetic and ferromagnetic phases of the TFIM with reasonable accuracy. The QCNN can be trained to predict the corresponding ‘phase’ of wavefunctions around the putative quantum critical point even though it is trained by wavefunctions far away. The paper provides a basis for exploiting the QCNN to identify the quantum critical point. 

Manually collecting landmarks for quantifying complex morphological phenotypes can be laborious and subject to intra and interobserver errors. However, most automated landmarking methods for efficiency and consistency fall short of landmarking highly variable samples due to the bias introduced by the use of a single template. We introduce a fast and open source automated landmarking pipeline (MALPACA) that utilizes multiple templates for accommodating large-scale variations. We also introduce a K-means method of choosing the templates that can be used in conjunction with MALPACA, when no prior information for selecting templates is available. Our results confirm that MALPACA significantly outperforms single-template methods in landmarking both single and multi-species samples. K-means based template selection can also avoid choosing the worst set of templates when compared to random template selection. We further offer an example of post-hoc quality check for each individual template for further refinement. In summary, MALPACA is an efficient and reproducible method that can accommodate large morphological variability, such as those commonly found in evolutionary studies. To support the research community, we have developed open-source and user-friendly software tools for performing K-means multi-templates selection and MALPACA. 

Abstract Traditional techniques to identify macromolecular targets for drugs utilize solely the information on a query drug and a putative target. Nonetheless, the mechanisms of action of many drugs depend not only on their binding affinity toward a single protein, but also on the signal transduction through cascades of molecular interactions leading to certain phenotypes. Although using protein-protein interaction networks and drug-perturbed gene expression profiles can facilitate system-level investigations of drug-target interactions, utilizing such large and heterogeneous data poses notable challenges. To improve the state-of-the-art in drug target identification, we developed GraphDTI, a robust machine learning framework integrating the molecular-level information on drugs, proteins, and binding sites with the system-level information on gene expression and protein-protein interactions. In order to properly evaluate the performance of GraphDTI, we compiled a high-quality benchmarking dataset and devised a new cluster-based cross-validation protocol. Encouragingly, GraphDTI not only yields an AUC of 0.996 against the validation dataset, but it also generalizes well to unseen data with an AUC of 0.939, significantly outperforming other predictors. Finally, selected examples of identified drugtarget interactions are validated against the biomedical literature. Numerous applications of GraphDTI include the investigation of drug polypharmacological effects, side effects through offtarget binding, and repositioning opportunities.