The CALPHAD system of fundamental phase-level databases, now known as the Materials Genome, has enabled a mature technology of computational materials design and qualification that has already met the acceleration goals of the national Materials Genome Initiative. As first commercialized by QuesTek Innovations, the methodology combines efficient genomic-level parametric design of new material composition and process specifications with multidisciplinary simulation-based forecasting of manufacturing variation, integrating efficient uncertainty management. Recent projects demonstrated under the multi-institutional CHiMaD Design Center notably include novel alloys designed specifically for the new technology of additive manufacturing. With the proven success of the CALPHAD-based Materials Genome technology, current university research emphasizes new methodologies for affordable accelerated expansion of more accurate CALPHAD databases. Rapid adoption of these new capabilities by US apex corporations has compressed the materials design and development cycle to under 2 years, enabling a new "materials concurrency" integrated into a new level of concurrent engineering supporting an unprecedented level of manufacturing innovation.
Although deep learning (DL) has led to several breakthroughs in many disciplines as diverse as chemistry, computer science, electrical engineering, mathematics, medicine, neuroscience, and physics, a comprehensive understanding of why and how DL is empirically successful remains fundamentally elusive. To attack this fundamental problem and unravel the mysteries behind DL's empirical successes, significant innovations toward a unified theory of DL have been made. These innovations encompass nearly fundamental advances in optimization, generalization, and approximation. Despite these advances, however, no work to date has offered a way to quantify the testing performance of a DL-based algorithm employed to solve a pattern classification problem. To overcome this fundamental challenge in part, this paper exposes the fundamental testing performance limits of DL-based binary classifiers trained with hinge loss. For binary classifiers that are based on deep rectified linear unit (ReLU) feedforward neural networks (FNNs) and ones that are based on deep FNNs with ReLU and Tanh activation, we derive their respective novel asymptotic testing performance limits. The derived testing performance limits are validated by extensive computer experiments.
Multimodality Representation Learning, as a technique of learning to embed information from different modalities and their correlations, has achieved remarkable success on a variety of applications, such as Visual Question Answering (VQA), Natural Language for Visual Reasoning (NLVR), and Vision Language Retrieval (VLR). Among these applications, cross-modal interaction and complementary information from different modalities are crucial for advanced models to perform any multimodal task, e.g., understand, recognize, retrieve, or generate optimally. Researchers have proposed diverse methods to address these tasks. The different variants of transformer-based architectures performed extraordinarily on multiple modalities. This survey presents the comprehensive literature on the evolution and enhancement of deep learning multimodal architectures to deal with textual, visual and audio features for diverse cross-modal and modern multimodal tasks. This study summarizes the (i) recent task-specific deep learning methodologies, (ii) the pretraining types and multimodal pretraining objectives, (iii) from state-of-the-art pretrained multimodal approaches to unifying architectures, and (iv) multimodal task categories and possible future improvements that can be devised for better multimodal learning. Moreover, we prepare a dataset section for new researchers that covers most of the benchmarks for pretraining and finetuning. Finally, major challenges, gaps, and potential research topics are explored. A constantly-updated paperlist related to our survey is maintained at //github.com/marslanm/multimodality-representation-learning.
In pace with developments in the research field of artificial intelligence, knowledge graphs (KGs) have attracted a surge of interest from both academia and industry. As a representation of semantic relations between entities, KGs have proven to be particularly relevant for natural language processing (NLP), experiencing a rapid spread and wide adoption within recent years. Given the increasing amount of research work in this area, several KG-related approaches have been surveyed in the NLP research community. However, a comprehensive study that categorizes established topics and reviews the maturity of individual research streams remains absent to this day. Contributing to closing this gap, we systematically analyzed 507 papers from the literature on KGs in NLP. Our survey encompasses a multifaceted review of tasks, research types, and contributions. As a result, we present a structured overview of the research landscape, provide a taxonomy of tasks, summarize our findings, and highlight directions for future work.
Class Incremental Learning (CIL) aims at learning a multi-class classifier in a phase-by-phase manner, in which only data of a subset of the classes are provided at each phase. Previous works mainly focus on mitigating forgetting in phases after the initial one. However, we find that improving CIL at its initial phase is also a promising direction. Specifically, we experimentally show that directly encouraging CIL Learner at the initial phase to output similar representations as the model jointly trained on all classes can greatly boost the CIL performance. Motivated by this, we study the difference between a na\"ively-trained initial-phase model and the oracle model. Specifically, since one major difference between these two models is the number of training classes, we investigate how such difference affects the model representations. We find that, with fewer training classes, the data representations of each class lie in a long and narrow region; with more training classes, the representations of each class scatter more uniformly. Inspired by this observation, we propose Class-wise Decorrelation (CwD) that effectively regularizes representations of each class to scatter more uniformly, thus mimicking the model jointly trained with all classes (i.e., the oracle model). Our CwD is simple to implement and easy to plug into existing methods. Extensive experiments on various benchmark datasets show that CwD consistently and significantly improves the performance of existing state-of-the-art methods by around 1\% to 3\%. Code will be released.
Recently, Mutual Information (MI) has attracted attention in bounding the generalization error of Deep Neural Networks (DNNs). However, it is intractable to accurately estimate the MI in DNNs, thus most previous works have to relax the MI bound, which in turn weakens the information theoretic explanation for generalization. To address the limitation, this paper introduces a probabilistic representation of DNNs for accurately estimating the MI. Leveraging the proposed MI estimator, we validate the information theoretic explanation for generalization, and derive a tighter generalization bound than the state-of-the-art relaxations.
Normalization is known to help the optimization of deep neural networks. Curiously, different architectures require specialized normalization methods. In this paper, we study what normalization is effective for Graph Neural Networks (GNNs). First, we adapt and evaluate the existing methods from other domains to GNNs. Faster convergence is achieved with InstanceNorm compared to BatchNorm and LayerNorm. We provide an explanation by showing that InstanceNorm serves as a preconditioner for GNNs, but such preconditioning effect is weaker with BatchNorm due to the heavy batch noise in graph datasets. Second, we show that the shift operation in InstanceNorm results in an expressiveness degradation of GNNs for highly regular graphs. We address this issue by proposing GraphNorm with a learnable shift. Empirically, GNNs with GraphNorm converge faster compared to GNNs using other normalization. GraphNorm also improves the generalization of GNNs, achieving better performance on graph classification benchmarks.
For deploying a deep learning model into production, it needs to be both accurate and compact to meet the latency and memory constraints. This usually results in a network that is deep (to ensure performance) and yet thin (to improve computational efficiency). In this paper, we propose an efficient method to train a deep thin network with a theoretic guarantee. Our method is motivated by model compression. It consists of three stages. In the first stage, we sufficiently widen the deep thin network and train it until convergence. In the second stage, we use this well-trained deep wide network to warm up (or initialize) the original deep thin network. This is achieved by letting the thin network imitate the immediate outputs of the wide network from layer to layer. In the last stage, we further fine tune this well initialized deep thin network. The theoretical guarantee is established by using mean field analysis, which shows the advantage of layerwise imitation over traditional training deep thin networks from scratch by backpropagation. We also conduct large-scale empirical experiments to validate our approach. By training with our method, ResNet50 can outperform ResNet101, and BERT_BASE can be comparable with BERT_LARGE, where both the latter models are trained via the standard training procedures as in the literature.
Graph Neural Networks (GNNs), which generalize deep neural networks to graph-structured data, have drawn considerable attention and achieved state-of-the-art performance in numerous graph related tasks. However, existing GNN models mainly focus on designing graph convolution operations. The graph pooling (or downsampling) operations, that play an important role in learning hierarchical representations, are usually overlooked. In this paper, we propose a novel graph pooling operator, called Hierarchical Graph Pooling with Structure Learning (HGP-SL), which can be integrated into various graph neural network architectures. HGP-SL incorporates graph pooling and structure learning into a unified module to generate hierarchical representations of graphs. More specifically, the graph pooling operation adaptively selects a subset of nodes to form an induced subgraph for the subsequent layers. To preserve the integrity of graph's topological information, we further introduce a structure learning mechanism to learn a refined graph structure for the pooled graph at each layer. By combining HGP-SL operator with graph neural networks, we perform graph level representation learning with focus on graph classification task. Experimental results on six widely used benchmarks demonstrate the effectiveness of our proposed model.
Attention Model has now become an important concept in neural networks that has been researched within diverse application domains. This survey provides a structured and comprehensive overview of the developments in modeling attention. In particular, we propose a taxonomy which groups existing techniques into coherent categories. We review the different neural architectures in which attention has been incorporated, and also show how attention improves interpretability of neural models. Finally, we discuss some applications in which modeling attention has a significant impact. We hope this survey will provide a succinct introduction to attention models and guide practitioners while developing approaches for their applications.
Lots of learning tasks require dealing with graph data which contains rich relation information among elements. Modeling physics system, learning molecular fingerprints, predicting protein interface, and classifying diseases require that a model to learn from graph inputs. In other domains such as learning from non-structural data like texts and images, reasoning on extracted structures, like the dependency tree of sentences and the scene graph of images, is an important research topic which also needs graph reasoning models. Graph neural networks (GNNs) are connectionist models that capture the dependence of graphs via message passing between the nodes of graphs. Unlike standard neural networks, graph neural networks retain a state that can represent information from its neighborhood with an arbitrary depth. Although the primitive graph neural networks have been found difficult to train for a fixed point, recent advances in network architectures, optimization techniques, and parallel computation have enabled successful learning with them. In recent years, systems based on graph convolutional network (GCN) and gated graph neural network (GGNN) have demonstrated ground-breaking performance on many tasks mentioned above. In this survey, we provide a detailed review over existing graph neural network models, systematically categorize the applications, and propose four open problems for future research.