Quantum machine learning (QML) offers a powerful, flexible paradigm for programming near-term quantum computers, with applications in chemistry, metrology, materials science, data science, and mathematics. Here, one trains an ansatz, in the form of a parameterized quantum circuit, to accomplish a task of interest. However, challenges have recently emerged suggesting that deep ansatzes are difficult to train, due to flat training landscapes caused by randomness or by hardware noise. This motivates our work, where we present a variable structure approach to build ansatzes for QML. Our approach, called VAns (Variable Ansatz), applies a set of rules to both grow and (crucially) remove quantum gates in an informed manner during the optimization. Consequently, VAns is ideally suited to mitigate trainability and noise-related issues by keeping the ansatz shallow. We employ VAns in the variational quantum eigensolver for condensed matter and quantum chemistry applications, in the quantum autoencoder for data compression and in unitary compilation problems showing successful results in all cases.
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The discovery of drug-target interactions (DTIs) is a pivotal process in pharmaceutical development. Computational approaches are a promising and efficient alternative to tedious and costly wet-lab experiments for predicting novel DTIs from numerous candidates. Recently, with the availability of abundant heterogeneous biological information from diverse data sources, computational methods have been able to leverage multiple drug and target similarities to boost the performance of DTI prediction. Similarity integration is an effective and flexible strategy to extract crucial information across complementary similarity views, providing a compressed input for any similarity-based DTI prediction model. However, existing similarity integration methods filter and fuse similarities from a global perspective, neglecting the utility of similarity views for each drug and target. In this study, we propose a Fine-Grained Selective similarity integration approach, called FGS, which employs a local interaction consistency-based weight matrix to capture and exploit the importance of similarities at a finer granularity in both similarity selection and combination steps. We evaluate FGS on five DTI prediction datasets under various prediction settings. Experimental results show that our method not only outperforms similarity integration competitors with comparable computational costs, but also achieves better prediction performance than state-of-the-art DTI prediction approaches by collaborating with conventional base models. Furthermore, case studies on the analysis of similarity weights and on the verification of novel predictions confirm the practical ability of FGS.
Once developed for quantum theory, tensor networks have been established as a successful machine learning paradigm. Now, they have been ported back to the quantum realm in the emerging field of quantum machine learning to assess problems that classical computers are unable to solve efficiently. Their nature at the interface between physics and machine learning makes tensor networks easily deployable on quantum computers. In this review article, we shed light on one of the major architectures considered to be predestined for variational quantum machine learning. In particular, we discuss how layouts like MPS, PEPS, TTNs and MERA can be mapped to a quantum computer, how they can be used for machine learning and data encoding and which implementation techniques improve their performance.
Recently, causal inference has attracted increasing attention from researchers of recommender systems (RS), which analyzes the relationship between a cause and its effect and has a wide range of real-world applications in multiple fields. Causal inference can model the causality in recommender systems like confounding effects and deal with counterfactual problems such as offline policy evaluation and data augmentation. Although there are already some valuable surveys on causal recommendations, these surveys introduce approaches in a relatively isolated way and lack theoretical analysis of existing methods. Due to the unfamiliarity with causality to RS researchers, it is both necessary and challenging to comprehensively review the relevant studies from the perspective of causal theory, which might be instructive for the readers to propose new approaches in practice. This survey attempts to provide a systematic review of up-to-date papers in this area from a theoretical standpoint. Firstly, we introduce the fundamental concepts of causal inference as the basis of the following review. Then we propose a new taxonomy from the perspective of causal techniques and further discuss technical details about how existing methods apply causal inference to address specific recommender issues. Finally, we highlight some promising directions for future research in this field.
Quantum Machine Learning has the potential to improve traditional machine learning methods and overcome some of the main limitations imposed by the classical computing paradigm. However, the practical advantages of using quantum resources to solve pattern recognition tasks are still to be demonstrated. This work proposes a universal, efficient framework that can reproduce the output of a plethora of classical supervised machine learning algorithms exploiting quantum computation's advantages. The proposed framework is named Multiple Aggregator Quantum Algorithm (MAQA) due to its capability to combine multiple and diverse functions to solve typical supervised learning problems. In its general formulation, MAQA can be potentially adopted as the quantum counterpart of all those models falling into the scheme of aggregation of multiple functions, such as ensemble algorithms and neural networks. From a computational point of view, the proposed framework allows generating an exponentially large number of different transformations of the input at the cost of increasing the depth of the corresponding quantum circuit linearly. Thus, MAQA produces a model with substantial descriptive power to broaden the horizon of possible applications of quantum machine learning with a computational advantage over classical methods. As a second meaningful addition, we discuss the adoption of the proposed framework as hybrid quantum-classical and fault-tolerant quantum algorithm.
With the rising complexity of numerous novel applications that serve our modern society comes the strong need to design efficient computing platforms. Designing efficient hardware is, however, a complex multi-objective problem that deals with multiple parameters and their interactions. Given that there are a large number of parameters and objectives involved in hardware design, synthesizing all possible combinations is not a feasible method to find the optimal solution. One promising approach to tackle this problem is statistical modeling of a desired hardware performance. Here, we propose a model-based active learning approach to solve this problem. Our proposed method uses Bayesian models to characterize various aspects of hardware performance. We also use transfer learning and Gaussian regression bootstrapping techniques in conjunction with active learning to create more accurate models. Our proposed statistical modeling method provides hardware models that are sufficiently accurate to perform design space exploration as well as performance prediction simultaneously. We use our proposed method to perform design space exploration and performance prediction for various hardware setups, such as micro-architecture design and OpenCL kernels for FPGA targets. Our experiments show that the number of samples required to create performance models significantly reduces while maintaining the predictive power of our proposed statistical models. For instance, in our performance prediction setting, the proposed method needs 65% fewer samples to create the model, and in the design space exploration setting, our proposed method can find the best parameter settings by exploring less than 50 samples.
We develop and test new machine learning strategies for accelerating molecular crystal structure ranking and crystal property prediction using tools from geometric deep learning on molecular graphs. Leveraging developments in graph-based learning and the availability of large molecular crystal datasets, we train models for density prediction and stability ranking which are accurate, fast to evaluate, and applicable to molecules of widely varying size and composition. Our density prediction model, MolXtalNet-D, achieves state of the art performance, with lower than 2% mean absolute error on a large and diverse test dataset. Our crystal ranking tool, MolXtalNet-S, correctly discriminates experimental samples from synthetically generated fakes and is further validated through analysis of the submissions to the Cambridge Structural Database Blind Tests 5 and 6. Our new tools are computationally cheap and flexible enough to be deployed within an existing crystal structure prediction pipeline both to reduce the search space and score/filter crystal candidates.
As online dating has become more popular in the past few years, an efficient and effective algorithm to match users is needed. In this project, we proposed a new dating matching algorithm that uses Kendall-Tau distance to measure the similarity between users based on their ranking for items in a list. (e.g., their favourite sports, music, etc.) To increase the performance of the search process, we applied a tree-based searching structure, Cascading Metric Tree (CMT), on this metric. The tree is built on ranked lists from all the users; when a query target and a radius are provided, our algorithm can return users within the radius of the target. We tested the scaling of this searching method on a synthetic dataset by varying list length, population size, and query radius. We observed that the algorithm is able to query the best matching people for the user in a practical time, given reasonable parameters. We also provided potential future improvements that can be made to this algorithm based on the limitations. Finally, we offered more use cases of this search structure on Kendall-Tau distance and new insight into real-world applications of distance search structures.
This PhD thesis contains several contributions to the field of statistical causal modeling. Statistical causal models are statistical models embedded with causal assumptions that allow for the inference and reasoning about the behavior of stochastic systems affected by external manipulation (interventions). This thesis contributes to the research areas concerning the estimation of causal effects, causal structure learning, and distributionally robust (out-of-distribution generalizing) prediction methods. We present novel and consistent linear and non-linear causal effects estimators in instrumental variable settings that employ data-dependent mean squared prediction error regularization. Our proposed estimators show, in certain settings, mean squared error improvements compared to both canonical and state-of-the-art estimators. We show that recent research on distributionally robust prediction methods has connections to well-studied estimators from econometrics. This connection leads us to prove that general K-class estimators possess distributional robustness properties. We, furthermore, propose a general framework for distributional robustness with respect to intervention-induced distributions. In this framework, we derive sufficient conditions for the identifiability of distributionally robust prediction methods and present impossibility results that show the necessity of several of these conditions. We present a new structure learning method applicable in additive noise models with directed trees as causal graphs. We prove consistency in a vanishing identifiability setup and provide a method for testing substructure hypotheses with asymptotic family-wise error control that remains valid post-selection. Finally, we present heuristic ideas for learning summary graphs of nonlinear time-series models.
Federated Learning (FL) is a decentralized machine-learning paradigm, in which a global server iteratively averages the model parameters of local users without accessing their data. User heterogeneity has imposed significant challenges to FL, which can incur drifted global models that are slow to converge. Knowledge Distillation has recently emerged to tackle this issue, by refining the server model using aggregated knowledge from heterogeneous users, other than directly averaging their model parameters. This approach, however, depends on a proxy dataset, making it impractical unless such a prerequisite is satisfied. Moreover, the ensemble knowledge is not fully utilized to guide local model learning, which may in turn affect the quality of the aggregated model. Inspired by the prior art, we propose a data-free knowledge distillation} approach to address heterogeneous FL, where the server learns a lightweight generator to ensemble user information in a data-free manner, which is then broadcasted to users, regulating local training using the learned knowledge as an inductive bias. Empirical studies powered by theoretical implications show that, our approach facilitates FL with better generalization performance using fewer communication rounds, compared with the state-of-the-art.
Edge intelligence refers to a set of connected systems and devices for data collection, caching, processing, and analysis in locations close to where data is captured based on artificial intelligence. The aim of edge intelligence is to enhance the quality and speed of data processing and protect the privacy and security of the data. Although recently emerged, spanning the period from 2011 to now, this field of research has shown explosive growth over the past five years. In this paper, we present a thorough and comprehensive survey on the literature surrounding edge intelligence. We first identify four fundamental components of edge intelligence, namely edge caching, edge training, edge inference, and edge offloading, based on theoretical and practical results pertaining to proposed and deployed systems. We then aim for a systematic classification of the state of the solutions by examining research results and observations for each of the four components and present a taxonomy that includes practical problems, adopted techniques, and application goals. For each category, we elaborate, compare and analyse the literature from the perspectives of adopted techniques, objectives, performance, advantages and drawbacks, etc. This survey article provides a comprehensive introduction to edge intelligence and its application areas. In addition, we summarise the development of the emerging research field and the current state-of-the-art and discuss the important open issues and possible theoretical and technical solutions.
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