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Diffusion Probabilistic Models (DPMs) have emerged as the de facto approach for high-fidelity image synthesis, operating diffusion processes on continuous VAE latent, which significantly differ from the text generation methods employed by Large Language Models (LLMs). In this paper, we introduce a novel generative framework, the Recurrent Diffusion Probabilistic Model (RDPM), which enhances the diffusion process through a recurrent token prediction mechanism, thereby pioneering the field of Discrete Diffusion. By progressively introducing Gaussian noise into the latent representations of images and encoding them into vector-quantized tokens in a recurrent manner, RDPM facilitates a unique diffusion process on discrete-value domains. This process iteratively predicts the token codes for subsequent timesteps, transforming the initial standard Gaussian noise into the source data distribution, aligning with GPT-style models in terms of the loss function. RDPM demonstrates superior performance while benefiting from the speed advantage of requiring only a few inference steps. This model not only leverages the diffusion process to ensure high-quality generation but also converts continuous signals into a series of high-fidelity discrete tokens, thereby maintaining a unified optimization strategy with other discrete tokens, such as text. We anticipate that this work will contribute to the development of a unified model for multimodal generation, specifically by integrating continuous signal domains such as images, videos, and audio with text. We will release the code and model weights to the open-source community., Comment: 8 pages more...

Spinal cord tumors significantly contribute to neurological morbidity and mortality. Precise morphometric quantification, encompassing the size, location, and type of such tumors, holds promise for optimizing treatment planning strategies. Although recent methods have demonstrated excellent performance in medical image segmentation, they primarily focus on discerning shapes with relatively large morphology such as brain tumors, ignoring the challenging problem of identifying spinal cord tumors which tend to have tiny sizes, diverse locations, and shapes. To tackle this hard problem of multiclass spinal cord tumor segmentation, we propose a new method, called BATseg, to learn a tumor surface distance field by applying our new multiclass boundary-aware loss function. To verify the effectiveness of our approach, we also introduce the first and large-scale spinal cord tumor dataset. It comprises gadolinium-enhanced T1-weighted 3D MRI scans from 653 patients and contains the four most common spinal cord tumor types: astrocytomas, ependymomas, hemangioblastomas, and spinal meningiomas. Extensive experiments on our dataset and another public kidney tumor segmentation dataset show that our proposed method achieves superior performance for multiclass tumor segmentation., Comment: ECCV 2024 Workshop on BioImage Computing. Code and data are available at: https://github.com/vLAR-group/BATseg more...

Denoising with a Joint-Embedding Predictive Architecture (D-JEPA), an autoregressive model, has demonstrated outstanding performance in class-conditional image generation. However, the application of next-token prediction in high-resolution text-to-image generation remains underexplored. In this paper, we introduce D-JEPA$\cdot$T2I, an extension of D-JEPA incorporating flow matching loss, designed to enable data-efficient continuous resolution learning. D-JEPA$\cdot$T2I leverages a multimodal visual transformer to effectively integrate textual and visual features and adopts Visual Rotary Positional Embedding (VoPE) to facilitate continuous resolution learning. Furthermore, we devise a data feedback mechanism that significantly enhances data utilization efficiency. For the first time, we achieve state-of-the-art \textbf{high-resolution} image synthesis via next-token prediction. The experimental code and pretrained models will be open-sourced at \url{https://d-jepa.github.io/t2i}., Comment: 30 pages more...

Joint-embedding predictive architectures (JEPAs) have shown substantial promise in self-supervised representation learning, yet their application in generative modeling remains underexplored. Conversely, diffusion models have demonstrated significant efficacy in modeling arbitrary probability distributions. In this paper, we introduce Denoising with a Joint-Embedding Predictive Architecture (D-JEPA), pioneering the integration of JEPA within generative modeling. By recognizing JEPA as a form of masked image modeling, we reinterpret it as a generalized next-token prediction strategy, facilitating data generation in an auto-regressive manner. Furthermore, we incorporate diffusion loss to model the per-token probability distribution, enabling data generation in a continuous space. We also adapt flow matching loss as an alternative to diffusion loss, thereby enhancing the flexibility of D-JEPA. Empirically, with increased GFLOPs, D-JEPA consistently achieves lower FID scores with fewer training epochs, indicating its good scalability. Our base, large, and huge models outperform all previous generative models across all scales on ImageNet conditional generation benchmarks. Beyond image generation, D-JEPA is well-suited for other continuous data modeling, including video and audio., Comment: 38 pages more...

Distributed learning is essential to train machine learning algorithms across heterogeneous agents while maintaining data privacy. We conduct an asymptotic analysis of Unified Distributed SGD (UD-SGD), exploring a variety of communication patterns, including decentralized SGD and local SGD within Federated Learning (FL), as well as the increasing communication interval in the FL setting. In this study, we assess how different sampling strategies, such as i.i.d. sampling, shuffling, and Markovian sampling, affect the convergence speed of UD-SGD by considering the impact of agent dynamics on the limiting covariance matrix as described in the Central Limit Theorem (CLT). Our findings not only support existing theories on linear speedup and asymptotic network independence, but also theoretically and empirically show how efficient sampling strategies employed by individual agents contribute to overall convergence in UD-SGD. Simulations reveal that a few agents using highly efficient sampling can achieve or surpass the performance of the majority employing moderately improved strategies, providing new insights beyond traditional analyses focusing on the worst-performing agent., Comment: To appear in NeurIPS 2024 more...

AI-aided clinical diagnosis is desired in medical care. Existing deep learning models lack explainability and mainly focus on image analysis. The recently developed Dynamic Uncertain Causality Graph (DUCG) approach is causality-driven, explainable, and invariant across different application scenarios, without problems of data collection, labeling, fitting, privacy, bias, generalization, high cost and high energy consumption. Through close collaboration between clinical experts and DUCG technicians, 46 DUCG models covering 54 chief complaints were constructed. Over 1,000 diseases can be diagnosed without triage. Before being applied in real-world, the 46 DUCG models were retrospectively verified by third-party hospitals. The verified diagnostic precisions were no less than 95%, in which the diagnostic precision for every disease including uncommon ones was no less than 80%. After verifications, the 46 DUCG models were applied in the real-world in China. Over one million real diagnosis cases have been performed, with only 17 incorrect diagnoses identified. Due to DUCG's transparency, the mistakes causing the incorrect diagnoses were found and corrected. The diagnostic abilities of the clinicians who applied DUCG frequently were improved significantly. Following the introduction to the earlier presented DUCG methodology, the recommendation algorithm for potential medical checks is presented and the key idea of DUCG is extracted. more...

Reinforcement Learning from Human Feedback (RLHF) is the prevailing approach to ensure Large Language Models (LLMs) align with human values. However, existing RLHF methods require a high computational cost, one main reason being that RLHF assigns both the generation and alignment tasks to the LLM simultaneously. In this paper, we introduce Proxy-RLHF, which decouples the generation and alignment processes of LLMs, achieving alignment with human values at a much lower computational cost. We start with a novel Markov Decision Process (MDP) designed for the alignment process and employ Reinforcement Learning (RL) to train a streamlined proxy model that oversees the token generation of the LLM, without altering the LLM itself. Experiments show that our method achieves a comparable level of alignment with only 1\% of the training parameters of other methods. more...

Two-timescale stochastic approximation (TTSA) is among the most general frameworks for iterative stochastic algorithms. This includes well-known stochastic optimization methods such as SGD variants and those designed for bilevel or minimax problems, as well as reinforcement learning like the family of gradient-based temporal difference (GTD) algorithms. In this paper, we conduct an in-depth asymptotic analysis of TTSA under controlled Markovian noise via central limit theorem (CLT), uncovering the coupled dynamics of TTSA influenced by the underlying Markov chain, which has not been addressed by previous CLT results of TTSA only with Martingale difference noise. Building upon our CLT, we expand its application horizon of efficient sampling strategies from vanilla SGD to a wider TTSA context in distributed learning, thus broadening the scope of Hu et al. (2022). In addition, we leverage our CLT result to deduce the statistical properties of GTD algorithms with nonlinear function approximation using Markovian samples and show their identical asymptotic performance, a perspective not evident from current finite-time bounds., Comment: To appear in AISTATS 2024 more...

Graph contrastive learning is a general learning paradigm excelling at capturing invariant information from diverse perturbations in graphs. Recent works focus on exploring the structural rationale from graphs, thereby increasing the discriminability of the invariant information. However, such methods may incur in the mis-learning of graph models towards the interpretability of graphs, and thus the learned noisy and task-agnostic information interferes with the prediction of graphs. To this end, with the purpose of exploring the intrinsic rationale of graphs, we accordingly propose to capture the dimensional rationale from graphs, which has not received sufficient attention in the literature. The conducted exploratory experiments attest to the feasibility of the aforementioned roadmap. To elucidate the innate mechanism behind the performance improvement arising from the dimensional rationale, we rethink the dimensional rationale in graph contrastive learning from a causal perspective and further formalize the causality among the variables in the pre-training stage to build the corresponding structural causal model. On the basis of the understanding of the structural causal model, we propose the dimensional rationale-aware graph contrastive learning approach, which introduces a learnable dimensional rationale acquiring network and a redundancy reduction constraint. The learnable dimensional rationale acquiring network is updated by leveraging a bi-level meta-learning technique, and the redundancy reduction constraint disentangles the redundant features through a decorrelation process during learning. Empirically, compared with state-of-the-art methods, our method can yield significant performance boosts on various benchmarks with respect to discriminability and transferability. The code implementation of our method is available at https://github.com/ByronJi/DRGCL., Comment: Accepted by AAAI2024 more...

Post-training quantization (PTQ) has played a key role in compressing large language models (LLMs) with ultra-low costs. However, existing PTQ methods only focus on handling the outliers within one layer or one block, which ignores the dependency of blocks and leads to severe performance degradation in low-bit settings. In this paper, we propose CBQ, a cross-block reconstruction-based PTQ method for LLMs. CBQ employs a cross-block dependency using a homologous reconstruction scheme, establishing long-range dependencies across multiple blocks to minimize error accumulation. Furthermore, CBQ incorporates a coarse-to-fine preprocessing (CFP) strategy for suppressing weight and activation outliers, coupled with an adaptive LoRA-Rounding technique for precise weight quantization. These innovations enable CBQ to not only handle extreme outliers effectively but also improve overall quantization accuracy. Extensive experiments show that CBQ achieves superior low-bit quantization (W4A4, W4A8, W2A16) and outperforms existing state-of-the-art methods across various LLMs and datasets. Notably, CBQ quantizes the 4-bit LLAMA1-65B model within only 4.3 hours on a single GPU, achieving a commendable tradeoff between performance and quantization efficiency. more...

Spatial confounding poses a significant challenge in scientific studies involving spatial data, where unobserved spatial variables can influence both treatment and outcome, possibly leading to spurious associations. To address this problem, we introduce SpaCE: The Spatial Confounding Environment, the first toolkit to provide realistic benchmark datasets and tools for systematically evaluating causal inference methods designed to alleviate spatial confounding. Each dataset includes training data, true counterfactuals, a spatial graph with coordinates, and smoothness and confounding scores characterizing the effect of a missing spatial confounder. It also includes realistic semi-synthetic outcomes and counterfactuals, generated using state-of-the-art machine learning ensembles, following best practices for causal inference benchmarks. The datasets cover real treatment and covariates from diverse domains, including climate, health and social sciences. SpaCE facilitates an automated end-to-end pipeline, simplifying data loading, experimental setup, and evaluating machine learning and causal inference models. The SpaCE project provides several dozens of datasets of diverse sizes and spatial complexity. It is publicly available as a Python package, encouraging community feedback and contributions. more...

Spatio-temporal prediction is crucial in numerous real-world applications, including traffic forecasting and crime prediction, which aim to improve public transportation and safety management. Many state-of-the-art models demonstrate the strong capability of spatio-temporal graph neural networks (STGNN) to capture complex spatio-temporal correlations. However, despite their effectiveness, existing approaches do not adequately address several key challenges. Data quality issues, such as data scarcity and sparsity, lead to data noise and a lack of supervised signals, which significantly limit the performance of STGNN. Although recent STGNN models with contrastive learning aim to address these challenges, most of them use pre-defined augmentation strategies that heavily depend on manual design and cannot be customized for different Spatio-Temporal Graph (STG) scenarios. To tackle these challenges, we propose a new spatio-temporal contrastive learning (CL4ST) framework to encode robust and generalizable STG representations via the STG augmentation paradigm. Specifically, we design the meta view generator to automatically construct node and edge augmentation views for each disentangled spatial and temporal graph in a data-driven manner. The meta view generator employs meta networks with parameterized generative model to customize the augmentations for each input. This personalizes the augmentation strategies for every STG and endows the learning framework with spatio-temporal-aware information. Additionally, we integrate a unified spatio-temporal graph attention network with the proposed meta view generator and two-branch graph contrastive learning paradigms. Extensive experiments demonstrate that our CL4ST significantly improves performance over various state-of-the-art baselines in traffic and crime prediction., Comment: 32nd ACM International Conference on Information and Knowledge Management (CIKM' 23) more...

In the era of big data, the issue of data quality has become increasingly prominent. One of the main challenges is the problem of duplicate data, which can arise from repeated entry or the merging of multiple data sources. These "dirty data" problems can significantly limit the effective application of big data. To address the issue of data deduplication, we propose a pre-trained deduplication model based on active learning, which is the first work that utilizes active learning to address the problem of deduplication at the semantic level. The model is built on a pre-trained Transformer and fine-tuned to solve the deduplication problem as a sequence to classification task, which firstly integrate the transformer with active learning into an end-to-end architecture to select the most valuable data for deduplication model training, and also firstly employ the R-Drop method to perform data augmentation on each round of labeled data, which can reduce the cost of manual labeling and improve the model's performance. Experimental results demonstrate that our proposed model outperforms previous state-of-the-art (SOTA) for deduplicated data identification, achieving up to a 28% improvement in Recall score on benchmark datasets. more...

Entanglement propagation provides a key routine to understand quantum many-body dynamics in and out of equilibrium. The entanglement entropy (EE) usually approaches to a sub-saturation known as the Page value $\tilde{S}_{P} =\tilde{S} - dS$ (with $\tilde{S}$ the maximum of EE and $dS$ the Page correction) in, e.g., the random unitary evolutions. The ballistic spreading of EE usually appears in the early time and will be deviated far before the Page value is reached. In this work, we uncover that the magnetic field that maximizes the EE robustly induces persistent ballistic spreading of entanglement in quantum spin chains. The linear growth of EE is demonstrated to persist till the maximal $\tilde{S}$ (along with a flat entanglement spectrum) is reached. The robustness of ballistic spreading and the enhancement of EE under such an optimal control are demonstrated, considering particularly perturbing the initial state by random pure states (RPS's). These are argued as the results from the endomorphism of the time evolution under such an entanglement-enhancing optimal control for the RPS's., Comment: Main text: 6 pages, 5 figures + Supplemental material more...

We consider random walks on discrete state spaces, such as general undirected graphs, where the random walkers are designed to approximate a target quantity over the network topology via sampling and neighborhood exploration in the form of Markov chain Monte Carlo (MCMC) procedures. Given any Markov chain corresponding to a target probability distribution, we design a self-repellent random walk (SRRW) which is less likely to transition to nodes that were highly visited in the past, and more likely to transition to seldom visited nodes. For a class of SRRWs parameterized by a positive real {\alpha}, we prove that the empirical distribution of the process converges almost surely to the the target (stationary) distribution of the underlying Markov chain kernel. We then provide a central limit theorem and derive the exact form of the arising asymptotic co-variance matrix, which allows us to show that the SRRW with a stronger repellence (larger {\alpha}) always achieves a smaller asymptotic covariance, in the sense of Loewner ordering of co-variance matrices. Especially for SRRW-driven MCMC algorithms, we show that the decrease in the asymptotic sampling variance is of the order O(1/{\alpha}), eventually going down to zero. Finally, we provide numerical simulations complimentary to our theoretical results, also empirically testing a version of SRRW with {\alpha} increasing in time to combine the benefits of smaller asymptotic variance due to large {\alpha}, with empirically observed faster mixing properties of SRRW with smaller {\alpha}., Comment: Selected for oral presentation at ICML 2023. Recipient of Outstanding Paper award more...

The application of superconducting materials is becoming more and more widespread. Traditionally, the discovery of new superconducting materials relies on the experience of experts and a large number of "trial and error" experiments, which not only increases the cost of experiments but also prolongs the period of discovering new superconducting materials. In recent years, machine learning has been increasingly applied to materials science. Based on this, this manuscript proposes the use of XGBoost model to identify superconductors; the first application of deep forest model to predict the critical temperature of superconductors; the first application of deep forest to predict the band gap of materials; and application of a new sub-network model to predict the Fermi energy level of materials. Compared with our known similar literature, all the above algorithms reach state-of-the-art. Finally, this manuscript uses the above models to search the COD public dataset and identify 50 candidate superconducting materials with possible critical temperature greater than 90 K. more...

Over past few years afterward the birth of ResNet, skip connection has become the defacto standard for the design of modern architectures due to its widespread adoption, easy optimization and proven performance. Prior work has explained the effectiveness of the skip connection mechanism from different perspectives. In this work, we deep dive into the model's behaviors with skip connections which can be formulated as a learnable Markov chain. An efficient Markov chain is preferred as it always maps the input data to the target domain in a better way. However, while a model is explained as a Markov chain, it is not guaranteed to be optimized following an efficient Markov chain by existing SGD-based optimizers which are prone to get trapped in local optimal points. In order to towards a more efficient Markov chain, we propose a simple routine of penal connection to make any residual-like model become a learnable Markov chain. Aside from that, the penal connection can also be viewed as a particular model regularization and can be easily implemented with one line of code in the most popular deep learning frameworks~\footnote{Source code: \url{https://github.com/densechen/penal-connection}}. The encouraging experimental results in multi-modal translation and image recognition empirically confirm our conjecture of the learnable Markov chain view and demonstrate the superiority of the proposed penal connection., Comment: 12 pages, 4 figures more...

We consider the stochastic gradient descent (SGD) algorithm driven by a general stochastic sequence, including i.i.d noise and random walk on an arbitrary graph, among others; and analyze it in the asymptotic sense. Specifically, we employ the notion of `efficiency ordering', a well-analyzed tool for comparing the performance of Markov Chain Monte Carlo (MCMC) samplers, for SGD algorithms in the form of Loewner ordering of covariance matrices associated with the scaled iterate errors in the long term. Using this ordering, we show that input sequences that are more efficient for MCMC sampling also lead to smaller covariance of the errors for SGD algorithms in the limit. This also suggests that an arbitrarily weighted MSE of SGD iterates in the limit becomes smaller when driven by more efficient chains. Our finding is of particular interest in applications such as decentralized optimization and swarm learning, where SGD is implemented in a random walk fashion on the underlying communication graph for cost issues and/or data privacy. We demonstrate how certain non-Markovian processes, for which typical mixing-time based non-asymptotic bounds are intractable, can outperform their Markovian counterparts in the sense of efficiency ordering for SGD. We show the utility of our method by applying it to gradient descent with shuffling and mini-batch gradient descent, reaffirming key results from existing literature under a unified framework. Empirically, we also observe efficiency ordering for variants of SGD such as accelerated SGD and Adam, open up the possibility of extending our notion of efficiency ordering to a broader family of stochastic optimization algorithms., Comment: To appear in NeurIPS 2022 more...

Applying artificial intelligence to scientific problems (namely AI for science) is currently under hot debate. However, the scientific problems differ much from the conventional ones with images, texts, and etc., where new challenges emerges with the unbalanced scientific data and complicated effects from the physical setups. In this work, we demonstrate the validity of the deep convolutional neural network (CNN) on reconstructing the lattice topology (i.e., spin connectivities) in the presence of strong thermal fluctuations and unbalanced data. Taking the kinetic Ising model with Glauber dynamics as an example, the CNN maps the time-dependent local magnetic momenta (a single-node feature) evolved from a specific initial configuration (dubbed as an evolution instance) to the probabilities of the presences of the possible couplings. Our scheme distinguishes from the previous ones that might require the knowledge on the node dynamics, the responses from perturbations, or the evaluations of statistic quantities such as correlations or transfer entropy from many evolution instances. The fine tuning avoids the "barren plateau" caused by the strong thermal fluctuations at high temperatures. Accurate reconstructions can be made where the thermal fluctuations dominate over the correlations and consequently the statistic methods in general fail. Meanwhile, we unveil the generalization of CNN on dealing with the instances evolved from the unlearnt initial spin configurations and those with the unlearnt lattices. We raise an open question on the learning with unbalanced data in the nearly "double-exponentially" large sample space., Comment: 5 pages, 4 figures more...

With the rapid development of artificial intelligence, the combination of material database and machine learning has driven the progress of material informatics. Because aluminum alloy is widely used in many fields, so it is significant to predict the properties of aluminum alloy. In this thesis, the data of Al-Cu-Mg-X (X: Zn, Zr, etc.) alloy are used to input the composition, aging conditions (time and temperature) and predict its hardness. An ensemble learning solution based on automatic machine learning and an attention mechanism introduced into the secondary learner of deep neural network are proposed respectively. The experimental results show that selecting the correct secondary learner can further improve the prediction accuracy of the model. This manuscript introduces the attention mechanism to improve the secondary learner based on deep neural network, and obtains a fusion model with better performance. The R-Square of the best model is 0.9697 and the MAE is 3.4518HV. more...

Time-series forecasting plays an important role in many real-world scenarios, such as equipment life cycle forecasting, weather forecasting, and traffic flow forecasting. It can be observed from recent research that a variety of transformer-based models have shown remarkable results in time-series forecasting. However, there are still some issues that limit the ability of transformer-based models on time-series forecasting tasks: (i) learning directly on raw data is susceptible to noise due to its complex and unstable feature representation; (ii) the self-attention mechanisms pay insufficient attention to changing features and temporal dependencies. In order to solve these two problems, we propose a transformer-based differentially reconstructed attention model DRAformer. Specifically, DRAformer has the following innovations: (i) learning against differenced sequences, which preserves clear and stable sequence features by differencing and highlights the changing properties of sequences; (ii) the reconstructed attention: integrated distance attention exhibits sequential distance through a learnable Gaussian kernel, distributed difference attention calculates distribution difference by mapping the difference sequence to the adaptive feature space, and the combination of the two effectively focuses on the sequences with prominent associations; (iii) the reconstructed decoder input, which extracts sequence features by integrating variation information and temporal correlations, thereby obtaining a more comprehensive sequence representation. Extensive experiments on four large-scale datasets demonstrate that DRAformer outperforms state-of-the-art baselines. more...

As deep learning becomes the mainstream in the field of natural language processing, the need for suitable active learning method are becoming unprecedented urgent. Active Learning (AL) methods based on nearest neighbor classifier are proposed and demonstrated superior results. However, existing nearest neighbor classifier are not suitable for classifying mutual exclusive classes because inter-class discrepancy cannot be assured by nearest neighbor classifiers. As a result, informative samples in the margin area can not be discovered and AL performance are damaged. To this end, we propose a novel Nearest neighbor Classifier with Margin penalty for Active Learning(NCMAL). Firstly, mandatory margin penalty are added between classes, therefore both inter-class discrepancy and intra-class compactness are both assured. Secondly, a novel sample selection strategy are proposed to discover informative samples within the margin area. To demonstrate the effectiveness of the methods, we conduct extensive experiments on for datasets with other state-of-the-art methods. The experimental results demonstrate that our method achieves better results with fewer annotated samples than all baseline methods. more...

Accurate traffic forecasting, the foundation of intelligent transportation systems (ITS), has never been more significant than nowadays due to the prosperity of smart cities and urban computing. Recently, Graph Neural Network truly outperforms the traditional methods. Nevertheless, the most conventional GNN-based model works well while given a pre-defined graph structure. And the existing methods of defining the graph structures focus purely on spatial dependencies and ignore the temporal correlation. Besides, the semantics of the static pre-defined graph adjacency applied during the whole training progress is always incomplete, thus overlooking the latent topologies that may fine-tune the model. To tackle these challenges, we propose a new traffic forecasting framework -- Spatio-Temporal Latent Graph Structure Learning networks (ST-LGSL). More specifically, the model employs a graph generator based on Multilayer perceptron and K-Nearest Neighbor, which learns the latent graph topological information from the entire data considering both spatial and temporal dynamics. Furthermore, with the initialization of MLP-kNN based on ground-truth adjacency matrix and similarity metric in kNN, ST-LGSL aggregates the topologies focusing on geography and node similarity. Additionally, the generated graphs act as the input of the Spatio-temporal prediction module combined with the Diffusion Graph Convolutions and Gated Temporal Convolutions Networks. Experimental results on two benchmarking datasets in real world demonstrate that ST-LGSL outperforms various types of state-of-art baselines., Comment: This paper has been accepted as a full paper at IJCNN 2022 more...

Density functional theory and its optimization algorithm are the main methods to calculate the properties in the field of materials. Although the calculation results are accurate, it costs a lot of time and money. In order to alleviate this problem, we intend to use machine learning to predict material properties. In this paper, we conduct experiments on atomic volume, atomic energy and atomic formation energy of metal alloys, using the open quantum material database. Through the traditional machine learning models, deep learning network and automated machine learning, we verify the feasibility of machine learning in material property prediction. The experimental results show that the machine learning can predict the material properties accurately. more...

Recent developments in Artificial Intelligence techniques have enabled their successful application across a spectrum of commercial and industrial settings. However, these techniques require large volumes of data to be aggregated in a centralized manner, forestalling their applicability to scenarios wherein the data is sensitive or the cost of data transmission is prohibitive. Federated Learning alleviates these problems by decentralizing model training, thereby removing the need for data transfer and aggregation. To advance the adoption of Federated Learning, more research and development needs to be conducted to address some important open questions. In this work, we propose OpenFed, an open-source software framework for end-to-end Federated Learning. OpenFed reduces the barrier to entry for both researchers and downstream users of Federated Learning by the targeted removal of existing pain points. For researchers, OpenFed provides a framework wherein new methods can be easily implemented and fairly evaluated against an extensive suite of benchmarks. For downstream users, OpenFed allows Federated Learning to be plugged and play within different subject-matter contexts, removing the need for deep expertise in Federated Learning., Comment: 9 pages, 3 figures, 1 table more...

Multi-view representation learning captures comprehensive information from multiple views of a shared context. Recent works intuitively apply contrastive learning (CL) to learn representations, regarded as a pairwise manner, which is still scalable: view-specific noise is not filtered in learning view-shared representations; the fake negative pairs, where the negative terms are actually within the same class as the positive, and the real negative pairs are coequally treated; and evenly measuring the similarities between terms might interfere with optimization. Importantly, few works research the theoretical framework of generalized self-supervised multi-view learning, especially for more than two views. To this end, we rethink the existing multi-view learning paradigm from the information theoretical perspective and then propose a novel information theoretical framework for generalized multi-view learning. Guided by it, we build a multi-view coding method with a three-tier progressive architecture, namely Information theory-guided heuristic Progressive Multi-view Coding (IPMC). In the distribution-tier, IPMC aligns the distribution between views to reduce view-specific noise. In the set-tier, IPMC builds self-adjusted pools for contrasting, which utilizes a view filter to adaptively modify the pools. Lastly, in the instance-tier, we adopt a designed unified loss to learn discriminative representations and reduce the gradient interference. Theoretically and empirically, we demonstrate the superiority of IPMC over state-of-the-art methods., Comment: We have uploaded a new version of this paper in arXiv:2308.10522, so that we have to withdrawal this paper more...

In large technology companies, the requirements for managing and organizing technical documents created by engineers and managers have increased dramatically in recent years, which has led to a higher demand for more scalable, accurate, and automated document classification. Prior studies have only focused on processing text for classification, whereas technical documents often contain multimodal information. To leverage multimodal information for document classification to improve the model performance, this paper presents a novel multimodal deep learning architecture, TechDoc, which utilizes three types of information, including natural language texts and descriptive images within documents and the associations among the documents. The architecture synthesizes the convolutional neural network, recurrent neural network, and graph neural network through an integrated training process. We applied the architecture to a large multimodal technical document database and trained the model for classifying documents based on the hierarchical International Patent Classification system. Our results show that TechDoc presents a greater classification accuracy than the unimodal methods and other state-of-the-art benchmarks. The trained model can potentially be scaled to millions of real-world multimodal technical documents, which is useful for data and knowledge management in large technology companies and organizations., Comment: 16 pages, 8 figures, 9 tables more...

The hybridizations of machine learning and quantum physics have caused essential impacts to the methodology in both fields. Inspired by quantum potential neural network, we here propose to solve the potential in the Schrodinger equation provided the eigenstate, by combining Metropolis sampling with deep neural network, which we dub as Metropolis potential neural network (MPNN). A loss function is proposed to explicitly involve the energy in the optimization for its accurate evaluation. Benchmarking on the harmonic oscillator and hydrogen atom, MPNN shows excellent accuracy and stability on predicting not just the potential to satisfy the Schrodinger equation, but also the eigen-energy. Our proposal could be potentially applied to the ab-initio simulations, and to inversely solving other partial differential equations in physics and beyond. more...

Learning node representations that incorporate information from graph structure benefits wide range of tasks on graph. The majority of existing graph neural networks (GNNs) have limited power in capturing position information for a given node. The idea of positioning nodes with selected anchors has been exploited, yet mainly relying on explicit labeling of distance information. Here we propose Graph Inference Representation (GIR), an anchor based GNN model encoding path information related to pre-selected anchors for each node. Abilities to get position-aware embeddings are theoretically and experimentally investigated on GIR and its core variants. Further, the complementarity between GIRs and typical GNNs is demonstrated. We show that GIRs get outperformed results in position-aware scenarios, and performances on typical GNNs could be improved by fusing GIR embeddings., Comment: 12 pages, 5 figures more...

It is hard to directly implement Graph Neural Networks (GNNs) on large scaled graphs. Besides of existed neighbor sampling techniques, scalable methods decoupling graph convolutions and other learnable transformations into preprocessing and post classifier allow normal minibatch training. By replacing redundant concatenation operation with attention mechanism in SIGN, we propose Scalable and Adaptive Graph Neural Networks (SAGN). SAGN can adaptively gather neighborhood information among different hops. To further improve scalable models on semi-supervised learning tasks, we propose Self-Label-Enhance (SLE) framework combining self-training approach and label propagation in depth. We add base model with a scalable node label module. Then we iteratively train models and enhance train set in several stages. To generate input of node label module, we directly apply label propagation based on one-hot encoded label vectors without inner random masking. We find out that empirically the label leakage has been effectively alleviated after graph convolutions. The hard pseudo labels in enhanced train set participate in label propagation with true labels. Experiments on both inductive and transductive datasets demonstrate that, compared with other sampling-based and sampling-free methods, SAGN achieves better or comparable results and SLE can further improve performance., Comment: 23 pages, 13 figures, fixed typos, add authors more...

Superpixel is generated by automatically clustering pixels in an image into hundreds of compact partitions, which is widely used to perceive the object contours for its excellent contour adherence. Although some works use the Convolution Neural Network (CNN) to generate high-quality superpixel, we challenge the design principles of these networks, specifically for their dependence on manual labels and excess computation resources, which limits their flexibility compared with the traditional unsupervised segmentation methods. We target at redefining the CNN-based superpixel segmentation as a lifelong clustering task and propose an unsupervised CNN-based method called LNS-Net. The LNS-Net can learn superpixel in a non-iterative and lifelong manner without any manual labels. Specifically, a lightweight feature embedder is proposed for LNS-Net to efficiently generate the cluster-friendly features. With those features, seed nodes can be automatically assigned to cluster pixels in a non-iterative way. Additionally, our LNS-Net can adapt the sequentially lifelong learning by rescaling the gradient of weight based on both channel and spatial context to avoid overfitting. Experiments show that the proposed LNS-Net achieves significantly better performance on three benchmarks with nearly ten times lower complexity compared with other state-of-the-art methods., Comment: Accept by CVPR2021 more...

Graph Neural Networks (GNNs) have received much attention in the graph deep learning domain. However, recent research empirically and theoretically shows that deep GNNs suffer from over-fitting and over-smoothing problems. The usual solutions either cannot solve extensive runtime of deep GNNs or restrict graph convolution in the same feature space. We propose the Adaptive Graph Diffusion Networks (AGDNs) which perform multi-layer generalized graph diffusion in different feature spaces with moderate complexity and runtime. Standard graph diffusion methods combine large and dense powers of the transition matrix with predefined weighting coefficients. Instead, AGDNs combine smaller multi-hop node representations with learnable and generalized weighting coefficients. We propose two scalable mechanisms of weighting coefficients to capture multi-hop information: Hop-wise Attention (HA) and Hop-wise Convolution (HC). We evaluate AGDNs on diverse, challenging Open Graph Benchmark (OGB) datasets with semi-supervised node classification and link prediction tasks. Until the date of submission (Aug 26, 2022), AGDNs achieve top-1 performance on the ogbn-arxiv, ogbn-proteins and ogbl-ddi datasets and top-3 performance on the ogbl-citation2 dataset. On the similar Tesla V100 GPU cards, AGDNs outperform Reversible GNNs (RevGNNs) with 13% complexity and 1% training runtime of RevGNNs on the ogbn-proteins dataset. AGDNs also achieve comparable performance to SEAL with 36% training and 0.2% inference runtime of SEAL on the ogbl-citation2 dataset. more...

Machine Reading Comprehension (MRC) is a challenging Natural Language Processing(NLP) research field with wide real-world applications. The great progress of this field in recent years is mainly due to the emergence of large-scale datasets and deep learning. At present, a lot of MRC models have already surpassed human performance on various benchmark datasets despite the obvious giant gap between existing MRC models and genuine human-level reading comprehension. This shows the need for improving existing datasets, evaluation metrics, and models to move current MRC models toward "real" understanding. To address the current lack of comprehensive survey of existing MRC tasks, evaluation metrics, and datasets, herein, (1) we analyze 57 MRC tasks and datasets and propose a more precise classification method of MRC tasks with 4 different attributes; (2) we summarized 9 evaluation metrics of MRC tasks, 7 attributes and 10 characteristics of MRC datasets; (3) We also discuss key open issues in MRC research and highlighted future research directions. In addition, we have collected, organized, and published our data on the companion website(https://mrc-datasets.github.io/) where MRC researchers could directly access each MRC dataset, papers, baseline projects, and the leaderboard., Comment: 68 pages more...

Background: Elderly patients with MODS have high risk of death and poor prognosis. The performance of current scoring systems assessing the severity of MODS and its mortality remains unsatisfactory. This study aims to develop an interpretable and generalizable model for early mortality prediction in elderly patients with MODS. Methods: The MIMIC-III, eICU-CRD and PLAGH-S databases were employed for model generation and evaluation. We used the eXtreme Gradient Boosting model with the SHapley Additive exPlanations method to conduct early and interpretable predictions of patients' hospital outcome. Three types of data source combinations and five typical evaluation indexes were adopted to develop a generalizable model. Findings: The interpretable model, with optimal performance developed by using MIMIC-III and eICU-CRD datasets, was separately validated in MIMIC-III, eICU-CRD and PLAGH-S datasets (no overlapping with training set). The performances of the model in predicting hospital mortality as validated by the three datasets were: AUC of 0.858, sensitivity of 0.834 and specificity of 0.705; AUC of 0.849, sensitivity of 0.763 and specificity of 0.784; and AUC of 0.838, sensitivity of 0.882 and specificity of 0.691, respectively. Comparisons of AUC between this model and baseline models with MIMIC-III dataset validation showed superior performances of this model; In addition, comparisons in AUC between this model and commonly used clinical scores showed significantly better performance of this model. Interpretation: The interpretable machine learning model developed in this study using fused datasets with large sample sizes was robust and generalizable. This model outperformed the baseline models and several clinical scores for early prediction of mortality in elderly ICU patients. The interpretative nature of this model provided clinicians with the ranking of mortality risk features., Comment: 33 pages, 14 figures, 14 tables, article, Co-author: Xiaoli Liu and Pan Hu, Co-correspondence: Feihu Zhou and Zhengbo Zhang more...

Learning representations with diversified information remains as an open problem. Towards learning diversified representations, a new approach, termed Information Competing Process (ICP), is proposed in this paper. Aiming to enrich the information carried by feature representations, ICP separates a representation into two parts with different mutual information constraints. The separated parts are forced to accomplish the downstream task independently in a competitive environment which prevents the two parts from learning what each other learned for the downstream task. Such competing parts are then combined synergistically to complete the task. By fusing representation parts learned competitively under different conditions, ICP facilitates obtaining diversified representations which contain rich information. Experiments on image classification and image reconstruction tasks demonstrate the great potential of ICP to learn discriminative and disentangled representations in both supervised and self-supervised learning settings., Comment: Accept as a NeurIPS 2019 paper more...

This paper focuses on robotic picking tasks in cluttered scenario. Because of the diversity of poses, types of stack and complicated background in bin picking situation, it is much difficult to recognize and estimate their pose before grasping them. Here, this paper combines Resnet with U-net structure, a special framework of Convolution Neural Networks (CNN), to predict picking region without recognition and pose estimation. And it makes robotic picking system learn picking skills from scratch. At the same time, we train the network end to end with online samples. In the end of this paper, several experiments are conducted to demonstrate the performance of our methods., Comment: 6 pages, 7 figures, conference more...