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Register a new userAutomating Crystal-Structure Phase Mapping: Combining Deep Learning with Constraint Reasoning
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Crystal-structure phase mapping is a core, long-standing challenge in materials science that requires identifying crystal structures, or mixtures thereof, in synthesized materials. Materials science experts excel at solving simple systems but cannot solve complex systems, creating a major bottleneck in high-throughput materials discovery. Herein we show how to automate crystal-structure phase mapping. We formulate phase mapping as an unsupervised pattern demixing problem and describe how to solve it using Deep Reasoning Networks (DRNets). DRNets combine deep learning with constraint reasoning for incorporating scientific prior knowledge and consequently require only a modest amount of (unlabeled) data. DRNets compensate for the limited data by exploiting and magnifying the rich prior knowledge about the thermodynamic rules governing the mixtures of crystals with constraint reasoning seamlessly integrated into neural network optimization. DRNets are designed with an interpretable latent space for encoding prior-knowledge domain constraints and seamlessly integrate constraint reasoning into neural network optimization. DRNets surpass previous approaches on crystal-structure phase mapping, unraveling the Bi-Cu-V oxide phase diagram, and aiding the discovery of solar-fuels materials.
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State of the art deep learning models have made steady progress in the fields of computer vision and natural language processing, at the expense of growing model sizes and computational complexity. Deploying these models on low power and mobile devices poses a challenge due to their limited compute capabilities and strict energy budgets. One solution that has generated significant research interest is deploying highly quantized models that operate on low precision inputs and weights less than eight bits, trading off accuracy for performance. These models have a significantly reduced memory footprint (up to 32x reduction) and can replace multiply-accumulates with bitwise operations during compute intensive convolution and fully connected layers. Most deep learning frameworks rely on highly engineered linear algebra libraries such as ATLAS or Intels MKL to implement efficient deep learning operators. To date, none of the popular deep learning directly support low precision operators, partly due to a lack of optimized low precision libraries. In this paper we introduce a work flow to quickly generate high performance low precision deep learning operators for arbitrary precision that target multiple CPU architectures and include optimizations such as memory tiling and vectorization. We present an extensive case study on low power ARM Cortex-A53 CPU, and show how we can generate 1-bit, 2-bit convolutions with speedups up to 16x over an optimized 16-bit integer baseline and 2.3x better than handwritten implementations.
While the evolution of linear initial conditions present in the early universe into extended halos of dark matter at late times can be computed using cosmological simulations, a theoretical understanding of this complex process remains elusive. Here, we build a deep learning framework to learn this non-linear relationship, and develop techniques to physically interpret the learnt mapping. A three-dimensional convolutional neural network (CNN) is trained to predict the mass of dark matter halos from the initial conditions. We find no change in the predictive accuracy of the model if we retrain the model removing anisotropic information from the inputs. This suggests that the features learnt by the CNN are equivalent to spherical averages over the initial conditions. Our results indicate that interpretable deep learning frameworks can provide a powerful tool for extracting insight into cosmological structure formation.
In this paper we investigate the family of functions representable by deep neural networks (DNN) with rectified linear units (ReLU). We give an algorithm to train a ReLU DNN with one hidden layer to *global optimality* with runtime polynomial in the data size albeit exponential in the input dimension. Further, we improve on the known lower bounds on size (from exponential to super exponential) for approximating a ReLU deep net function by a shallower ReLU net. Our gap theorems hold for smoothly parametrized families of hard functions, contrary to countable, discrete families known in the literature. An example consequence of our gap theorems is the following: for every natural number $k$ there exists a function representable by a ReLU DNN with $k^2$ hidden layers and total size $k^3$, such that any ReLU DNN with at most $k$ hidden layers will require at least $frac{1}{2}k^{k+1}-1$ total nodes. Finally, for the family of $mathbb{R}^nto mathbb{R}$ DNNs with ReLU activations, we show a new lowerbound on the number of affine pieces, which is larger than previous constructions in certain regimes of the network architecture and most distinctively our lowerbound is demonstrated by an explicit construction of a *smoothly parameterized* family of functions attaining this scaling. Our construction utilizes the theory of zonotopes from polyhedral theory.
Deep learning has proven effective for various application tasks, but its applicability is limited by the reliance on annotated examples. Self-supervised learning has emerged as a promising direction to alleviate the supervision bottleneck, but existing work focuses on leveraging co-occurrences in unlabeled data for task-agnostic representation learning, as exemplified by masked language model pretraining. In this chapter, we explore task-specific self-supervision, which leverages domain knowledge to automatically annotate noisy training examples for end applications, either by introducing labeling functions for annotating individual instances, or by imposing constraints over interdependent label decisions. We first present deep probabilistic logic(DPL), which offers a unifying framework for task-specific self-supervision by composing probabilistic logic with deep learning. DPL represents unknown labels as latent variables and incorporates diverse self-supervision using probabilistic logic to train a deep neural network end-to-end using variational EM. Next, we present self-supervised self-supervision(S4), which adds to DPL the capability to learn new self-supervision automatically. Starting from an initial seed self-supervision, S4 iteratively uses the deep neural network to propose new self supervision. These are either added directly (a form of structured self-training) or verified by a human expert (as in feature-based active learning). Experiments on real-world applications such as biomedical machine reading and various text classification tasks show that task-specific self-supervision can effectively leverage domain expertise and often match the accuracy of supervised methods with a tiny fraction of human effort.
In high-dimensional data space, semi-supervised feature learning based on Euclidean distance shows instability under a broad set of conditions. Furthermore, the scarcity and high cost of labels prompt us to explore new semi-supervised learning methods with the fewest labels. In this paper, we develop a novel Minor Constraint Disturbances-based Deep Semi-supervised Feature Learning framework (MCD-DSFL) from the perspective of probability distribution for feature representation. There are two fundamental modules in the proposed framework: one is a Minor Constraint Disturbances-based restricted Boltzmann machine with Gaussian visible units (MCDGRBM) for modelling continuous data and the other is a Minor Constraint Disturbances-based restricted Boltzmann machine (MCDRBM) for modelling binary data. The Minor Constraint Disturbances (MCD) consist of less instance-level constraints which are produced by only two randomly selected labels from each class. The Kullback-Leibler (KL) divergences of the MCD are fused into the Contrastive Divergence (CD) learning for training the proposed MCDGRBM and MCDRBM models. Then, the probability distributions of hidden layer features are as similar as possible in the same class and they are as dissimilar as possible in the different classes simultaneously. Despite the weak influence of the MCD for our shallow models (MCDGRBM and MCDRBM), the proposed deep MCD-DSFL framework improves the representation capability significantly under its leverage effect. The semi-supervised strategy based on the KL divergence of the MCD significantly reduces the reliance on the labels and improves the stability of the semi-supervised feature learning in high-dimensional space simultaneously.
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