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We study a new two-time-scale stochastic gradient method for solving optimization problems, where the gradients are computed with the aid of an auxiliary variable under samples generated by time-varying Markov random processes parameterized by the underlying optimization variable. These time-varying samples make gradient directions in our update biased and dependent, which can potentially lead to the divergence of the iterates. In our two-time-scale approach, one scale is to estimate the true gradient from these samples, which is then used to update the estimate of the optimal solution. While these two iterates are implemented simultaneously, the former is updated "faster" (using bigger step sizes) than the latter (using smaller step sizes). Our first contribution is to characterize the finite-time complexity of the proposed two-time-scale stochastic gradient method. In particular, we provide explicit formulas for the convergence rates of this method under different structural assumptions, namely, strong convexity, convexity, the Polyak-Lojasiewicz condition, and general non-convexity. We apply our framework to two problems in control and reinforcement learning. First, we look at the standard online actor-critic algorithm over finite state and action spaces and derive a convergence rate of O(k^(-2/5)), which recovers the best known rate derived specifically for this problem. Second, we study an online actor-critic algorithm for the linear-quadratic regulator and show that a convergence rate of O(k^(-2/3)) is achieved. This is the first time such a result is known in the literature. Finally, we support our theoretical analysis with numerical simulations where the convergence rates are visualized.

Molecular mechanics (MM) potentials have long been a workhorse of computational chemistry. Leveraging accuracy and speed, these functional forms find use in a wide variety of applications in biomolecular modeling and drug discovery, from rapid virtual screening to detailed free energy calculations. Traditionally, MM potentials have relied on human-curated, inflexible, and poorly extensible discrete chemical perception rules or applying parameters to small molecules or biopolymers, making it difficult to optimize both types and parameters to fit quantum chemical or physical property data. Here, we propose an alternative approach that uses graph neural networks to perceive chemical environments, producing continuous atom embeddings from which valence and nonbonded parameters can be predicted using invariance-preserving layers. Since all stages are built from smooth neural functions, the entire process is modular and end-to-end differentiable with respect to model parameters, allowing new force fields to be easily constructed, extended, and applied to arbitrary molecules. We show that this approach is not only sufficiently expressive to reproduce legacy atom types, but that it can learn to accurately reproduce and extend existing molecular mechanics force fields. Trained with arbitrary loss functions, it can construct entirely new force fields self-consistently applicable to both biopolymers and small molecules directly from quantum chemical calculations, with superior fidelity than traditional atom or parameter typing schemes. When trained on the same quantum chemical small molecule dataset used to parameterize the openff-1.2.0 small molecule force field augmented with a peptide dataset, the resulting espaloma model shows superior accuracy vis-\`a-vis experiments in computing relative alchemical free energy calculations for a popular benchmark set.

The security of quantum key distribution (QKD) is severely threatened by discrepancies between realistic devices and theoretical assumptions. Recently, a significant framework called the reference technique was proposed to provide security against arbitrary source flaws, including pulse correlations. Here, we propose an efficient four-phase twin-field QKD using laser pulses adopting the reference technique for security against all possible source imperfections. We present a characterization of source flaws and connect them to experimental data, together with a finite-key analysis. In addition, we demonstrate the feasibility of our protocol through a proof-of-principle experimental implementation and demonstrate a secure key rate of 1.63 kbps with a 20 dB channel loss. Compared with previous QKD protocols with imperfect devices, our work considerably improves both the secure key rate and the transmission distance, and shows application potential in the practical deployment of secure QKD with device imperfections.

The shift towards end-to-end deep learning has brought unprecedented advances in many areas of computer vision. However, deep neural networks are trained on images with resolutions that rarely exceed $1,000 \times 1,000$ pixels. The growing use of scanners that create images with extremely high resolutions (average can be $100,000 \times 100,000$ pixels) thereby presents novel challenges to the field. Most of the published methods preprocess high-resolution images into a set of smaller patches, imposing an a priori belief on the best properties of the extracted patches (magnification, field of view, location, etc.). Herein, we introduce Magnifying Networks (MagNets) as an alternative deep learning solution for gigapixel image analysis that does not rely on a preprocessing stage nor requires the processing of billions of pixels. MagNets can learn to dynamically retrieve any part of a gigapixel image, at any magnification level and field of view, in an end-to-end fashion with minimal ground truth (a single global, slide-level label). Our results on the publicly available Camelyon16 and Camelyon17 datasets corroborate to the effectiveness and efficiency of MagNets and the proposed optimization framework for whole slide image classification. Importantly, MagNets process far less patches from each slide than any of the existing approaches ($10$ to $300$ times less).

Low-rank matrix estimation under heavy-tailed noise is challenging, both computationally and statistically. Convex approaches have been proven statistically optimal but suffer from high computational costs, especially since robust loss functions are usually non-smooth. More recently, computationally fast non-convex approaches via sub-gradient descent are proposed, which, unfortunately, fail to deliver a statistically consistent estimator even under sub-Gaussian noise. In this paper, we introduce a novel Riemannian sub-gradient (RsGrad) algorithm which is not only computationally efficient with linear convergence but also is statistically optimal, be the noise Gaussian or heavy-tailed. Convergence theory is established for a general framework and specific applications to absolute loss, Huber loss, and quantile loss are investigated. Compared with existing non-convex methods, ours reveals a surprising phenomenon of dual-phase convergence. In phase one, RsGrad behaves as in a typical non-smooth optimization that requires gradually decaying stepsizes. However, phase one only delivers a statistically sub-optimal estimator which is already observed in the existing literature. Interestingly, during phase two, RsGrad converges linearly as if minimizing a smooth and strongly convex objective function and thus a constant stepsize suffices. Underlying the phase-two convergence is the smoothing effect of random noise to the non-smooth robust losses in an area close but not too close to the truth. Lastly, RsGrad is applicable for low-rank tensor estimation under heavy-tailed noise where a statistically optimal rate is attainable with the same phenomenon of dual-phase convergence, and a novel shrinkage-based second-order moment method is guaranteed to deliver a warm initialization. Numerical simulations confirm our theoretical discovery and showcase the superiority of RsGrad over prior methods.

Present-day atomistic simulations generate long trajectories of ever more complex systems. Analyzing these data, discovering metastable states, and uncovering their nature is becoming increasingly challenging. In this paper, we first use the variational approach to conformation dynamics to discover the slowest dynamical modes of the simulations. This allows the different metastable states of the system to be located and organized hierarchically. The physical descriptors that characterize metastable states are discovered by means of a machine learning method. We show in the cases of two proteins, Chignolin and Bovine Pancreatic Trypsin Inhibitor, how such analysis can be effortlessly performed in a matter of seconds. Another strength of our approach is that it can be applied to the analysis of both unbiased and biased simulations.

Synthesis of ergodic, stationary visual patterns is widely applicable in texturing, shape modeling, and digital content creation. The wide applicability of this technique thus requires the pattern synthesis approaches to be scalable, diverse, and authentic. In this paper, we propose an exemplar-based visual pattern synthesis framework that aims to model the inner statistics of visual patterns and generate new, versatile patterns that meet the aforementioned requirements. To this end, we propose an implicit network based on generative adversarial network (GAN) and periodic encoding, thus calling our network the Implicit Periodic Field Network (IPFN). The design of IPFN ensures scalability: the implicit formulation directly maps the input coordinates to features, which enables synthesis of arbitrary size and is computationally efficient for 3D shape synthesis. Learning with a periodic encoding scheme encourages diversity: the network is constrained to model the inner statistics of the exemplar based on spatial latent codes in a periodic field. Coupled with continuously designed GAN training procedures, IPFN is shown to synthesize tileable patterns with smooth transitions and local variations. Last but not least, thanks to both the adversarial training technique and the encoded Fourier features, IPFN learns high-frequency functions that produce authentic, high-quality results. To validate our approach, we present novel experimental results on various applications in 2D texture synthesis and 3D shape synthesis.

We propose a First-Order System Least Squares (FOSLS) method based on deep-learning for numerically solving second-order elliptic PDEs. The method we propose is capable of dealing with either variational and non-variational problems, and because of its meshless nature, it can also deal with problems posed in high-dimensional domains. We prove the $\Gamma$-convergence of the neural network approximation towards the solution of the continuous problem, and extend the convergence proof to some well-known related methods. Finally, we present several numerical examples illustrating the performance of our discretization.

Many scientific problems require to process data in the form of geometric graphs. Unlike generic graph data, geometric graphs exhibit symmetries of translations, rotations, and/or reflections. Researchers have leveraged such inductive bias and developed geometrically equivariant Graph Neural Networks (GNNs) to better characterize the geometry and topology of geometric graphs. Despite fruitful achievements, it still lacks a survey to depict how equivariant GNNs are progressed, which in turn hinders the further development of equivariant GNNs. To this end, based on the necessary but concise mathematical preliminaries, we analyze and classify existing methods into three groups regarding how the message passing and aggregation in GNNs are represented. We also summarize the benchmarks as well as the related datasets to facilitate later researches for methodology development and experimental evaluation. The prospect for future potential directions is also provided.

Visual recognition is currently one of the most important and active research areas in computer vision, pattern recognition, and even the general field of artificial intelligence. It has great fundamental importance and strong industrial needs. Deep neural networks (DNNs) have largely boosted their performances on many concrete tasks, with the help of large amounts of training data and new powerful computation resources. Though recognition accuracy is usually the first concern for new progresses, efficiency is actually rather important and sometimes critical for both academic research and industrial applications. Moreover, insightful views on the opportunities and challenges of efficiency are also highly required for the entire community. While general surveys on the efficiency issue of DNNs have been done from various perspectives, as far as we are aware, scarcely any of them focused on visual recognition systematically, and thus it is unclear which progresses are applicable to it and what else should be concerned. In this paper, we present the review of the recent advances with our suggestions on the new possible directions towards improving the efficiency of DNN-related visual recognition approaches. We investigate not only from the model but also the data point of view (which is not the case in existing surveys), and focus on three most studied data types (images, videos and points). This paper attempts to provide a systematic summary via a comprehensive survey which can serve as a valuable reference and inspire both researchers and practitioners who work on visual recognition problems.