Inspired by the remarkable success of artificial neural networks across a broad spectrum of AI tasks, variational quantum circuits (VQCs) have recently seen an upsurge in quantum machine learning applications. The promising outcomes shown by VQCs, such as improved generalization and reduced parameter training requirements, are attributed to the robust algorithmic capabilities of quantum computing. However, the current gradient-based training approaches for VQCs do not adequately accommodate the fact that trainable parameters (or weights) are typically used as angles in rotational gates. To address this, we extend the concept of weight re-mapping for VQCs, as introduced by K\"olle et al. (2023). This approach unambiguously maps the weights to an interval of length $2\pi$, mirroring data rescaling techniques in conventional machine learning that have proven to be highly beneficial in numerous scenarios. In our study, we employ seven distinct weight re-mapping functions to assess their impact on eight classification datasets, using variational classifiers as a representative example. Our results indicate that weight re-mapping can enhance the convergence speed of the VQC. We assess the efficacy of various re-mapping functions across all datasets and measure their influence on the VQC's average performance. Our findings indicate that weight re-mapping not only consistently accelerates the convergence of VQCs, regardless of the specific re-mapping function employed, but also significantly increases accuracy in certain cases.
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Many approaches for optimizing decision making systems rely on gradient based methods requiring informative feedback from the environment. However, in the case where such feedback is sparse or uninformative, such approaches may result in poor performance. Derivative-free approaches such as Bayesian Optimization mitigate the dependency on the quality of gradient feedback, but are known to scale poorly in the high-dimension setting of complex decision making systems. This problem is exacerbated if the system requires interactions between several actors cooperating to accomplish a shared goal. To address the dimensionality challenge, we propose a compact multi-layered architecture modeling the dynamics of actor interactions through the concept of role. Additionally, we introduce Hessian-aware Bayesian Optimization to efficiently optimize the multi-layered architecture parameterized by a large number of parameters. Experimental results demonstrate that our method (HA-GP-UCB) works effectively on several benchmarks under resource constraints and malformed feedback settings.
In the past decades, automated high-content microscopy demonstrated its ability to deliver large quantities of image-based data powering the versatility of phenotypic drug screening and systems biology applications. However, as the sizes of image-based datasets grew, it became infeasible for humans to control, avoid and overcome the presence of imaging and sample preparation artefacts in the images. While novel techniques like machine learning and deep learning may address these shortcomings through generative image inpainting, when applied to sensitive research data this may come at the cost of undesired image manipulation. Undesired manipulation may be caused by phenomena such as neural hallucinations, to which some artificial neural networks are prone. To address this, here we evaluate the state-of-the-art inpainting methods for image restoration in a high-content fluorescence microscopy dataset of cultured cells with labelled nuclei. We show that architectures like DeepFill V2 and Edge Connect can faithfully restore microscopy images upon fine-tuning with relatively little data. Our results demonstrate that the area of the region to be restored is of higher importance than shape. Furthermore, to control for the quality of restoration, we propose a novel phenotype-preserving metric design strategy. In this strategy, the size and count of the restored biological phenotypes like cell nuclei are quantified to penalise undesirable manipulation. We argue that the design principles of our approach may also generalise to other applications.
Given a basic block of instructions, finding a schedule that requires the minimum number of registers for evaluation is a well-known problem. The problem is NP-complete when the dependences among instructions form a directed-acyclic graph instead of a tree. We are striving to find efficient approximation algorithms for this problem not simply because it is an interesting graph optimization problem in theory. A good solution to this problem is also an essential component in solving the more complex instruction scheduling problem on GPU. In this paper, we start with explanations on why this problem is important in GPU instruction scheduling. We then explore two different approaches to tackling this problem. First we model this problem as a constraint-programming problem. Using a state-of-the-art CP-SAT solver, we can find optimal answers for much larger cases than previous works on a modest desktop PC. Second, guided by the optimal answers, we design and evaluate heuristics that can be applied to the polynomial-time list scheduling algorithms. A combination of those heuristics can achieve the register-pressure results that are about 17\% higher than the optimal minimum on average. However, there are still near 6\% cases in which the register pressure by the heuristic approach is 50\% higher than the optimal minimum.
In recent years, there has been a growing interest in understanding complex microstructures and their effect on macroscopic properties. In general, it is difficult to derive an effective constitutive law for such microstructures with reasonable accuracy and meaningful parameters. One numerical approach to bridge the scales is computational homogenization, in which a microscopic problem is solved at every macroscopic point, essentially replacing the effective constitutive model. Such approaches are, however, computationally expensive and typically infeasible in multi-query contexts such as optimization and material design. To render these analyses tractable, surrogate models that can accurately approximate and accelerate the microscopic problem over a large design space of shapes, material and loading parameters are required. In previous works, such models were constructed in a data-driven manner using methods such as Neural Networks (NN) or Gaussian Process Regression (GPR). However, these approaches currently suffer from issues, such as need for large amounts of training data, lack of physics, and considerable extrapolation errors. In this work, we develop a reduced order model based on Proper Orthogonal Decomposition (POD), Empirical Cubature Method (ECM) and a geometrical transformation method with the following key features: (i) large shape variations of the microstructure are captured, (ii) only relatively small amounts of training data are necessary, and (iii) highly non-linear history-dependent behaviors are treated. The proposed framework is tested and examined in two numerical examples, involving two scales and large geometrical variations. In both cases, high speed-ups and accuracies are achieved while observing good extrapolation behavior.
A key challenge in off-road navigation is that even visually similar terrains or ones from the same semantic class may have substantially different traction properties. Existing work typically assumes no wheel slip or uses the expected traction for motion planning, where the predicted trajectories provide a poor indication of the actual performance if the terrain traction has high uncertainty. In contrast, this work proposes to analyze terrain traversability with the empirical distribution of traction parameters in unicycle dynamics, which can be learned by a neural network in a self-supervised fashion. The probabilistic traction model leads to two risk-aware cost formulations that account for the worst-case expected cost and traction. To help the learned model generalize to unseen environment, terrains with features that lead to unreliable predictions are detected via a density estimator fit to the trained network's latent space and avoided via auxiliary penalties during planning. Simulation results demonstrate that the proposed approach outperforms existing work that assumes no slip or uses the expected traction in both navigation success rate and completion time. Furthermore, avoiding terrains with low density-based confidence score achieves up to 30% improvement in success rate when the learned traction model is used in a novel environment.
To quantify uncertainties in inverse problems of partial differential equations (PDEs), we formulate them into statistical inference problems using Bayes' formula. Recently, well-justified infinite-dimensional Bayesian analysis methods have been developed to construct dimension-independent algorithms. However, there are three challenges for these infinite-dimensional Bayesian methods: prior measures usually act as regularizers and are not able to incorporate prior information efficiently; complex noises, such as more practical non-i.i.d. distributed noises, are rarely considered; and time-consuming forward PDE solvers are needed to estimate posterior statistical quantities. To address these issues, an infinite-dimensional inference framework has been proposed based on the infinite-dimensional variational inference method and deep generative models. Specifically, by introducing some measure equivalence assumptions, we derive the evidence lower bound in the infinite-dimensional setting and provide possible parametric strategies that yield a general inference framework called the Variational Inverting Network (VINet). This inference framework can encode prior and noise information from learning examples. In addition, relying on the power of deep neural networks, the posterior mean and variance can be efficiently and explicitly generated in the inference stage. In numerical experiments, we design specific network structures that yield a computable VINet from the general inference framework. Numerical examples of linear inverse problems of an elliptic equation and the Helmholtz equation are presented to illustrate the effectiveness of the proposed inference framework.
The theory of Koopman operators allows to deploy non-parametric machine learning algorithms to predict and analyze complex dynamical systems. Estimators such as principal component regression (PCR) or reduced rank regression (RRR) in kernel spaces can be shown to provably learn Koopman operators from finite empirical observations of the system's time evolution. Scaling these approaches to very long trajectories is a challenge and requires introducing suitable approximations to make computations feasible. In this paper, we boost the efficiency of different kernel-based Koopman operator estimators using random projections (sketching). We derive, implement and test the new "sketched" estimators with extensive experiments on synthetic and large-scale molecular dynamics datasets. Further, we establish non asymptotic error bounds giving a sharp characterization of the trade-offs between statistical learning rates and computational efficiency. Our empirical and theoretical analysis shows that the proposed estimators provide a sound and efficient way to learn large scale dynamical systems. In particular our experiments indicate that the proposed estimators retain the same accuracy of PCR or RRR, while being much faster.
In this paper, we propose efficient quantum algorithms for solving nonlinear stochastic differential equations (SDE) via the associated Fokker-Planck equation (FPE). We discretize the FPE in space and time using two well-known numerical schemes, namely Chang-Cooper and implicit finite difference. We then compute the solution of the resulting system of linear equations using the quantum linear systems algorithm. We present detailed error and complexity analyses for both these schemes and demonstrate that our proposed algorithms, under certain conditions, provably compute the solution to the FPE within prescribed $\epsilon$ error bounds with polynomial dependence on state dimension $d$. Classical numerical methods scale exponentially with dimension, thus, our approach, under the aforementioned conditions, provides an \emph{exponential speed-up} over traditional approaches.
The aim of this article is to propose a new reduced-order modelling approach for parametric eigenvalue problems arising in electronic structure calculations. Namely, we develop nonlinear reduced basis techniques for the approximation of parametric eigenvalue problems inspired from quantum chemistry applications. More precisely, we consider here a one-dimensional model which is a toy model for the computation of the electronic ground state wavefunction of a system of electrons within a molecule, solution to the many-body electronic Schr\"odinger equation, where the varying parameters are the positions of the nuclei in the molecule. We estimate the decay rate of the Kolmogorov n-width of the set of solutions for this parametric problem in several settings, including the standard L2-norm as well as with distances based on optimal transport. The fact that the latter decays much faster than in the traditional L2-norm setting motivates us to propose a practical nonlinear reduced basis method, which is based on an offline greedy algorithm, and an efficient stochastic energy minimization in the online phase. We finally provide numerical results illustrating the capabilities of the method and good approximation properties, both in the offline and the online phase.
Despite the advancement of machine learning techniques in recent years, state-of-the-art systems lack robustness to "real world" events, where the input distributions and tasks encountered by the deployed systems will not be limited to the original training context, and systems will instead need to adapt to novel distributions and tasks while deployed. This critical gap may be addressed through the development of "Lifelong Learning" systems that are capable of 1) Continuous Learning, 2) Transfer and Adaptation, and 3) Scalability. Unfortunately, efforts to improve these capabilities are typically treated as distinct areas of research that are assessed independently, without regard to the impact of each separate capability on other aspects of the system. We instead propose a holistic approach, using a suite of metrics and an evaluation framework to assess Lifelong Learning in a principled way that is agnostic to specific domains or system techniques. Through five case studies, we show that this suite of metrics can inform the development of varied and complex Lifelong Learning systems. We highlight how the proposed suite of metrics quantifies performance trade-offs present during Lifelong Learning system development - both the widely discussed Stability-Plasticity dilemma and the newly proposed relationship between Sample Efficient and Robust Learning. Further, we make recommendations for the formulation and use of metrics to guide the continuing development of Lifelong Learning systems and assess their progress in the future.
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