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To realize efficient computational fluid dynamics (CFD) prediction of two-phase flow, a multi-scale framework was proposed in this paper by applying a physics-guided data-driven approach. Instrumental to this framework, Feature Similarity Measurement (FSM) technique was developed for error estimation in two-phase flow simulation using coarse-mesh CFD, to achieve a comparable accuracy as fine-mesh simulations with fast-running feature. By defining physics-guided parameters and variable gradients as physical features, FSM has the capability to capture the underlying local patterns in the coarse-mesh CFD simulation. Massive low-fidelity data and respective high-fidelity data are used to explore the underlying information relevant to the main simulation errors and the effects of phenomenological scaling. By learning from previous simulation data, a surrogate model using deep feedforward neural network (DFNN) can be developed and trained to estimate the simulation error of coarse-mesh CFD. The research documented supports the feasibility of the physics-guided deep learning methods for coarse mesh CFD simulations which has a potential for the efficient industrial design.

We present an extension of our Molecular Transformer architecture combined with a hyper-graph exploration strategy for automatic retrosynthesis route planning without human intervention. The single-step retrosynthetic model sets a new state of the art for predicting reactants as well as reagents, solvents and catalysts for each retrosynthetic step. We introduce new metrics (coverage, class diversity, round-trip accuracy and Jensen-Shannon divergence) to evaluate the single-step retrosynthetic models, using the forward prediction and a reaction classification model always based on the transformer architecture. The hypergraph is constructed on the fly, and the nodes are filtered and further expanded based on a Bayesian-like probability. We critically assessed the end-to-end framework with several retrosynthesis examples from literature and academic exams. Overall, the frameworks has a very good performance with few weaknesses due to the bias induced during the training process. The use of the newly introduced metrics opens up the possibility to optimize entire retrosynthetic frameworks through focusing on the performance of the single-step model only.

A BSTRACT To analyze deep ReLU network, we adopt a student-teacher setting in which an over-parameterized student network learns from the output of a fixed teacher network of the same depth, with Stochastic Gradient Descent (SGD). First, we prove that when the gradient is zero (or bounded above by a small constant) at every data point in training, a situation called interpolation setting, there exists many-to-one alignment between student and teacher nodes in the lowest layer under mild conditions. This suggests that generalization in unseen dataset is achievable, even the same condition often leads to zero training error. Second, analysis of noisy recovery and training dynamics in 2-layer network shows that strong teacher nodes (with large fan-out weights) are learned first and subtle teacher nodes are left unlearned until late stage of training. As a result, it could take a long time to converge into these small-gradient critical points. Our analysis shows that over-parameterization plays two roles: (1) it is a necessary condition for alignment to happen at the critical points, and (2) in training dynamics, it helps student nodes cover more teacher nodes with fewer iterations. Although networks with even one-hidden layer can fit any function (Hornik et al., 1989), it remains an open question how such networks can generalize to new data. Different from what traditional machine learning theory predicts, empirical evidence (Zhang et al., 2017) shows more parameters in neural network lead to better generalization. How over-parameterization yields strong generalization is an important question for understanding how deep learning works. In this paper, we analyze multi-layer ReLU networks by adopting teacher-student setting. The fixed teacher network provides the output for the student to learn via SGD. The student is over-parameterized (or over-realized): it has more nodes than the teacher. Therefore, there exists student weights whose gradient at every data point is zero. Here, we want to study the inverse problem: With small gradient at every training sample, can the student weights recover the teachers'? If so, then the generalization performance can be guaranteed if the training converges to such critical points. In this paper, we show that this so-called interpolation setting (Ma et al., 2017; Liu & Belkin, 2018; Bassily et al., 2018) leads to alignment: under certain conditions, each teacher node is provably aligned with at least one student node in the lowest layer. The condition is simply that the teacher node is observed by at least one student node, i.e., teacher's ReLU boundary lies in the activation region of that student. Therefore, more over-parameterization increases the probability of teachers being observed and thus being aligned. Furthermore, in 2-layer case, those student nodes that are not aligned with any teacher have zero contribution to the output and can be pruned.

Adversarial training is by far the most successful strategy for improving robustness of neural networks to adversarial attacks. Despite its success as a defense mechanism, adversarial training fails to generalize well to unperturbed test set. We hypothesize that this poor generalization is a consequence of adversarial training with uniform perturbation radius around every training sample. Samples close to decision boundary can be morphed into a different class under a small perturbation budget, and enforcing large margins around these samples produce poor decision boundaries that generalize poorly. Motivated by this hypothesis, we propose instance adaptive adversarial training -- a technique that enforces sample-specific perturbation margins around every training sample. We show that using our approach, test accuracy on unperturbed samples improve with a marginal drop in robustness. Extensive experiments on CIFAR-10, CIFAR-100 and Imagenet datasets demonstrate the effectiveness of our proposed approach.

ABSTRACT Stuttering is a speech impediment affecting tens of millions of people on an everyday basis. Even with its commonality, there is minimal data and research on the identification and classification of stuttered speech. This paper tackles the problem of detection and classification of different forms of stutter. As opposed to most existing works that identify stutters with language models, our work proposes a model that relies solely on acoustic features, allowing for identification of several variations of stutter disfluencies without the need for speech recognition. Our model uses a deep residual network and bidirectional long short-term memory layers to classify different types of stutters and achieves an average miss rate of 10.03%, outperforming the state-of-the-art by almost 27%.

Neural processes (NPs) learn stochastic processes and predict the distribution of target output adaptively conditioned on a context set of observed input-output pairs. Furthermore, Attentive Neural Process (ANP) improved the prediction accuracy of NPs by incorporating attention mechanism among contexts and targets. In a number of real-world applications such as robotics, finance, speech, and biology, it is critical to learn the temporal order and recurrent structure from sequential data. However, the capability of NPs capturing these properties is limited due to its permutation invariance instinct. In this paper, we proposed the Recurrent Attentive Neural Process (RANP), or alternatively, Attentive Neural Process-RecurrentNeural Network(ANP-RNN), in which the ANP is incorporated into a recurrent neural network. The proposed model encapsulates both the inductive biases of recurrent neural networks and also the strength of NPs for modelling uncertainty. We demonstrate that RANP can effectively model sequential data and outperforms NPs and LSTMs remarkably in a 1D regression toy example as well as autonomous-driving applications.

Quantizing large Neural Networks (NN) while maintaining the performance is highly desirable for resource-limited devices due to reduced memory and time complexity. NN quantization is usually formulated as a constrained optimization problem and optimized via a modified version of gradient descent. In this work, by interpreting the continuous parameters (unconstrained) as the dual of the quantized ones, we introduce a Mirror Descent (MD) framework (Bubeck (2015)) for NN quantization. Specifically, we provide conditions on the projections (i.e., mapping from continuous to quantized ones) which would enable us to derive valid mirror maps and in turn the respective MD updates. Furthermore, we discuss a numerically stable implementation of MD by storing an additional set of auxiliary dual variables (continuous). This update is strikingly analogous to the popular Straight Through Estimator (STE) based method which is typically viewed as a "trick" to avoid vanishing gradients issue but here we show that it is an implementation method for MD for certain projections. Our experiments on standard classification datasets (CIFAR-10/100, TinyImageNet) with convolutional and residual architectures show that our MD variants obtain fully-quantized networks with accuracies very close to the floating-point networks.

--Cross-domain recommendation can alleviate the data sparsity problem in recommender systems. T o transfer the knowledge from one domain to another, one can either utilize the neighborhood information or learn a direct mapping function. However, all existing methods ignore the high-order connectivity information in cross-domain recommendation area and suffer from the domain-incompatibility problem. In this paper, we propose a Joint Spectral Convolutional Network (JSCN) for cross-domain recommendation. JSCN will simultaneously operate multi-layer spectral convolutions on different graphs, and jointly learn a domain-invariant user representation with a domain adaptive user mapping module. As a result, the high-order comprehensive connectivity information can be extracted by the spectral convolutions and the information can be transferred across domains with the domain-invariant user mapping. The domain adaptive user mapping module can help the incompatible domains to transfer the knowledge across each other . Extensive experiments on 24 Amazon rating datasets show the effectiveness of JSCN in the cross-domain recommendation, with 9 .2% Recommending users with a set of preferred items is still an open problem [1]-[6], especially when the dataset is very sparse. To remedy the data sparsity issue, broad-leraning based model [7] and cross-domain recommender system [4], [8] are proposed where the information from other source domains can be transferred to the target domain. To transfer the knowledge from one domain to another, one can use the overlapping users [4], [6], [8], [9] in two ways: (1) the neighborhood information of common users stores the structure information of different domains with which we can do cross-domain recommendation [6], [10]; or (2) we can learn a mapping function [4], [8] to project latent vectors learned in one domain into another, and thus the knowledge can be transferred.

This paper is devoted to the prediction of solutions to a stochastic discrete optimization problem. Through an application, we illustrate how we can use a state-of-the-art neural machine translation (NMT) algorithm to predict the solutions by defining appropriate vocabularies, syntaxes and constraints. We attend to applications where the predictions need to be computed in very short computing time -- in the order of milliseconds or less. The results show that with minimal adaptations to the model architecture and hyperparameter tuning, the NMT algorithm can produce accurate solutions within the computing time budget. While these predictions are slightly less accurate than approximate stochastic programming solutions (sample average approximation), they can be computed faster and with less variability.