The advent of quantum computers, operating on entirely different physical principles and abstractions from those of classical digital computers, sets forth a new computing paradigm that can potentially result in game-changing efficiencies and computational performance. Specifically, the ability to simultaneously evolve the state of an entire quantum system leads to quantum parallelism and interference. Despite these prospects, opportunities to bring quantum computing to bear on problems of computational mechanics remain largely unexplored. In this work, we demonstrate how quantum computing can indeed be used to solve representative volume element (RVE) problems in computational homogenisation with polylogarithmic complexity of~$ \mathcal{O}((\log N)^c)$, compared to~$\mathcal{O}(N^c)$ in classical computing. Thus, our quantum RVE solver attains exponential acceleration with respect to classical solvers, bringing concurrent multiscale computing closer to practicality. The proposed quantum RVE solver combines conventional algorithms such as a fixed-point iteration for a homogeneous reference material and the Fast Fourier Transform (FFT). However, the quantum computing reformulation of these algorithms requires a fundamental paradigm shift and a complete rethinking and overhaul of the classical implementation. We employ or develop several techniques, including the Quantum Fourier Transform (QFT), quantum encoding of polynomials, classical piecewise Chebyshev approximation of functions and an auxiliary algorithm for implementing the fixed-point iteration and show that, indeed, an efficient implementation of RVE solvers on quantum computers is possible. We additionally provide theoretical proofs and numerical evidence confirming the anticipated~$ \mathcal{O} \left ((\log N)^c \right) $ complexity of the proposed solver.
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Uncertainty quantification and robustness to distribution shifts are important goals in machine learning and artificial intelligence. Although Bayesian Neural Networks (BNNs) allow for uncertainty in the predictions to be assessed, different sources of uncertainty are indistinguishable. We present Credal Bayesian Deep Learning (CBDL). Heuristically, CBDL allows to train an (uncountably) infinite ensemble of BNNs, using only finitely many elements. This is possible thanks to prior and likelihood finitely generated credal sets (FGCSs), a concept from the imprecise probability literature. Intuitively, convex combinations of a finite collection of prior-likelihood pairs are able to represent infinitely many such pairs. After training, CBDL outputs a set of posteriors on the parameters of the neural network. At inference time, such posterior set is used to derive a set of predictive distributions that is in turn utilized to distinguish between aleatoric and epistemic uncertainties, and to quantify them. The predictive set also produces either (i) a collection of outputs enjoying desirable probabilistic guarantees, or (ii) the single output that is deemed the best, that is, the one having the highest predictive lower probability -- another imprecise-probabilistic concept. CBDL is more robust than single BNNs to prior and likelihood misspecification, and to distribution shift. We show that CBDL is better at quantifying and disentangling different types of uncertainties than single BNNs, ensemble of BNNs, and Bayesian Model Averaging. In addition, we apply CBDL to two case studies to demonstrate its downstream tasks capabilities: one, for motion prediction in autonomous driving scenarios, and two, to model blood glucose and insulin dynamics for artificial pancreas control. We show that CBDL performs better when compared to an ensemble of BNNs baseline.
Artificial intelligence workloads, especially transformer models, exhibit emergent sparsity in which computations perform selective sparse access to dense data. The workloads are inefficient on hardware designed for dense computations and do not map well onto sparse data representations. We build a vectorized and parallel matrix-multiplication system A X B = C that eliminates unnecessary computations and avoids branches based on a runtime evaluation of sparsity. We use a combination of dynamic code lookup to adapt to the specific sparsity encoded in the B matrix and preprocessing of sparsity maps of the A and B matrices to compute conditional branches once for the whole computation. For a wide range of sparsity, from 60% to 95% zeros, our implementation performs fewer instructions and increases performance when compared with Intel MKL's dense or sparse matrix multiply routines. Benefits can be as large as 2 times speedup and 4 times fewer instructions.
Recent developments in shape reconstruction and comparison call for the use of many different types of topological descriptors (persistence diagrams, Euler characteristic functions, etc.). We establish a framework that allows for quantitative comparisons of topological descriptor types and therefore may be used as a tool in more rigorously justifying choices made in applications. We then use this framework to partially order a set of six common topological descriptor types. In particular, the resulting poset gives insight into the advantages of using verbose rather than concise topological descriptors. We then provide lower bounds on the size of sets of descriptors that are complete discrete invariants of simplicial complexes, both tight and worst case. This work sets up a rigorous theory that allows for future comparisons and analysis of topological descriptor types.
This paper develops a model of quantum behavior that is intended to support the abstract yet accurate design and functional verification of quantum communication protocols. The work is motivated by the need for conceptual tools for the development of quantum-communication systems that are usable by non-specialists in quantum physics while also correctly capturing at a useful abstraction the underlying quantum phenomena. Our approach involves defining a quantum abstract machine (QAM) whose operations correspond to well-known quantum circuits; these operations, however, are given direct abstract semantics in a style similar to that of Berry's and Boudol's Chemical Abstract Machine. This paper defines the QAM's semantics and shows via examples how it may be used to model and reason about existing quantum communication protocols.
Unrolling training trajectories over time strongly influences the inference accuracy of neural network-augmented physics simulators. We analyze these effects by studying three variants of training neural networks on discrete ground truth trajectories. In addition to commonly used one-step setups and fully differentiable unrolling, we include a third, less widely used variant: unrolling without temporal gradients. Comparing networks trained with these three modalities makes it possible to disentangle the two dominant effects of unrolling, training distribution shift and long-term gradients. We present a detailed study across physical systems, network sizes, network architectures, training setups, and test scenarios. It provides an empirical basis for our main findings: A non-differentiable but unrolled training setup supported by a numerical solver can yield 4.5-fold improvements over a fully differentiable prediction setup that does not utilize this solver. We also quantify a difference in the accuracy of models trained in a fully differentiable setup compared to their non-differentiable counterparts. While differentiable setups perform best, the accuracy of unrolling without temporal gradients comes comparatively close. Furthermore, we empirically show that these behaviors are invariant to changes in the underlying physical system, the network architecture and size, and the numerical scheme. These results motivate integrating non-differentiable numerical simulators into training setups even if full differentiability is unavailable. We also observe that the convergence rate of common neural architectures is low compared to numerical algorithms. This encourages the use of hybrid approaches combining neural and numerical algorithms to utilize the benefits of both.
The conjoining of dynamical systems and deep learning has become a topic of great interest. In particular, neural differential equations (NDEs) demonstrate that neural networks and differential equation are two sides of the same coin. Traditional parameterised differential equations are a special case. Many popular neural network architectures, such as residual networks and recurrent networks, are discretisations. NDEs are suitable for tackling generative problems, dynamical systems, and time series (particularly in physics, finance, ...) and are thus of interest to both modern machine learning and traditional mathematical modelling. NDEs offer high-capacity function approximation, strong priors on model space, the ability to handle irregular data, memory efficiency, and a wealth of available theory on both sides. This doctoral thesis provides an in-depth survey of the field. Topics include: neural ordinary differential equations (e.g. for hybrid neural/mechanistic modelling of physical systems); neural controlled differential equations (e.g. for learning functions of irregular time series); and neural stochastic differential equations (e.g. to produce generative models capable of representing complex stochastic dynamics, or sampling from complex high-dimensional distributions). Further topics include: numerical methods for NDEs (e.g. reversible differential equations solvers, backpropagation through differential equations, Brownian reconstruction); symbolic regression for dynamical systems (e.g. via regularised evolution); and deep implicit models (e.g. deep equilibrium models, differentiable optimisation). We anticipate this thesis will be of interest to anyone interested in the marriage of deep learning with dynamical systems, and hope it will provide a useful reference for the current state of the art.
Humans perceive the world by concurrently processing and fusing high-dimensional inputs from multiple modalities such as vision and audio. Machine perception models, in stark contrast, are typically modality-specific and optimised for unimodal benchmarks, and hence late-stage fusion of final representations or predictions from each modality (`late-fusion') is still a dominant paradigm for multimodal video classification. Instead, we introduce a novel transformer based architecture that uses `fusion bottlenecks' for modality fusion at multiple layers. Compared to traditional pairwise self-attention, our model forces information between different modalities to pass through a small number of bottleneck latents, requiring the model to collate and condense the most relevant information in each modality and only share what is necessary. We find that such a strategy improves fusion performance, at the same time reducing computational cost. We conduct thorough ablation studies, and achieve state-of-the-art results on multiple audio-visual classification benchmarks including Audioset, Epic-Kitchens and VGGSound. All code and models will be released.
We introduce an approach for deep reinforcement learning (RL) that improves upon the efficiency, generalization capacity, and interpretability of conventional approaches through structured perception and relational reasoning. It uses self-attention to iteratively reason about the relations between entities in a scene and to guide a model-free policy. Our results show that in a novel navigation and planning task called Box-World, our agent finds interpretable solutions that improve upon baselines in terms of sample complexity, ability to generalize to more complex scenes than experienced during training, and overall performance. In the StarCraft II Learning Environment, our agent achieves state-of-the-art performance on six mini-games -- surpassing human grandmaster performance on four. By considering architectural inductive biases, our work opens new directions for overcoming important, but stubborn, challenges in deep RL.
We investigate a lattice-structured LSTM model for Chinese NER, which encodes a sequence of input characters as well as all potential words that match a lexicon. Compared with character-based methods, our model explicitly leverages word and word sequence information. Compared with word-based methods, lattice LSTM does not suffer from segmentation errors. Gated recurrent cells allow our model to choose the most relevant characters and words from a sentence for better NER results. Experiments on various datasets show that lattice LSTM outperforms both word-based and character-based LSTM baselines, achieving the best results.
The dominant sequence transduction models are based on complex recurrent or convolutional neural networks in an encoder-decoder configuration. The best performing models also connect the encoder and decoder through an attention mechanism. We propose a new simple network architecture, the Transformer, based solely on attention mechanisms, dispensing with recurrence and convolutions entirely. Experiments on two machine translation tasks show these models to be superior in quality while being more parallelizable and requiring significantly less time to train. Our model achieves 28.4 BLEU on the WMT 2014 English-to-German translation task, improving over the existing best results, including ensembles by over 2 BLEU. On the WMT 2014 English-to-French translation task, our model establishes a new single-model state-of-the-art BLEU score of 41.8 after training for 3.5 days on eight GPUs, a small fraction of the training costs of the best models from the literature. We show that the Transformer generalizes well to other tasks by applying it successfully to English constituency parsing both with large and limited training data.
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