Le Song

Yinghao Li, Le Song, Chao Zhang · gatech

Weakly supervised named entity recognition methods train label models to aggregate the token annotations of multiple noisy labeling functions (LFs) without seeing any manually annotated labels. To work well, the label model needs to contextually identify and emphasize well-performed LFs while down-weighting the under-performers. However, evaluating the LFs is challenging due to the lack of ground truths. To address this issue, we propose the sparse conditional hidden Markov model (Sparse-CHMM). Instead of predicting the entire emission matrix as other HMM-based methods, Sparse-CHMM focuses on estimating its diagonal elements, which are considered as the reliability scores of the LFs. The sparse scores are then expanded to the full-fledged emission matrix with pre-defined expansion functions. We also augment the emission with weighted XOR scores, which track the probabilities of an LF observing incorrect entities. Sparse-CHMM is optimized through unsupervised learning with a three-stage training pipeline that reduces the training difficulty and prevents the model from falling into local optima. Compared with the baselines in the Wrench benchmark, Sparse-CHMM achieves a 3.01 average F1 score improvement on five comprehensive datasets. Experiments show that each component of Sparse-CHMM is effective, and the estimated LF reliabilities strongly correlate with true LF F1 scores.

Zhong-Zhi Li, Duzhen Zhang, Ming-Liang Zhang et al.

Achieving human-level intelligence requires refining the transition from the fast, intuitive System 1 to the slower, more deliberate System 2 reasoning. While System 1 excels in quick, heuristic decisions, System 2 relies on logical reasoning for more accurate judgments and reduced biases. Foundational Large Language Models (LLMs) excel at fast decision-making but lack the depth for complex reasoning, as they have not yet fully embraced the step-by-step analysis characteristic of true System 2 thinking. Recently, reasoning LLMs like OpenAI's o1/o3 and DeepSeek's R1 have demonstrated expert-level performance in fields such as mathematics and coding, closely mimicking the deliberate reasoning of System 2 and showcasing human-like cognitive abilities. This survey begins with a brief overview of the progress in foundational LLMs and the early development of System 2 technologies, exploring how their combination has paved the way for reasoning LLMs. Next, we discuss how to construct reasoning LLMs, analyzing their features, the core methods enabling advanced reasoning, and the evolution of various reasoning LLMs. Additionally, we provide an overview of reasoning benchmarks, offering an in-depth comparison of the performance of representative reasoning LLMs. Finally, we explore promising directions for advancing reasoning LLMs and maintain a real-time \href{https://github.com/zzli2022/Awesome-Slow-Reason-System}{GitHub Repository} to track the latest developments. We hope this survey will serve as a valuable resource to inspire innovation and drive progress in this rapidly evolving field.

Kunlong Chen, Weidi Xu, Xingyi Cheng et al.

Numerical reasoning over texts, such as addition, subtraction, sorting and counting, is a challenging machine reading comprehension task, since it requires both natural language understanding and arithmetic computation. To address this challenge, we propose a heterogeneous graph representation for the context of the passage and question needed for such reasoning, and design a question directed graph attention network to drive multi-step numerical reasoning over this context graph. The code link is at: https://github.com/emnlp2020qdgat/QDGAT

Duzhen Zhang, Zixiao Wang, Zhong-Zhi Li et al.

The rapid expansion of medical literature presents growing challenges for structuring and integrating domain knowledge at scale. Knowledge Graphs (KGs) offer a promising solution by enabling efficient retrieval, automated reasoning, and knowledge discovery. However, current KG construction methods often rely on supervised pipelines with limited generalizability or naively aggregate outputs from Large Language Models (LLMs), treating biomedical corpora as static and ignoring the temporal dynamics and contextual uncertainty of evolving knowledge. To address these limitations, we introduce MedKGent, a LLM agent framework for constructing temporally evolving medical KGs. Leveraging over 10 million PubMed abstracts published between 1975 and 2023, we simulate the emergence of biomedical knowledge via a fine-grained daily time series. MedKGent incrementally builds the KG in a day-by-day manner using two specialized agents powered by the Qwen2.5-32B-Instruct model. The Extractor Agent identifies knowledge triples and assigns confidence scores via sampling-based estimation, which are used to filter low-confidence extractions and inform downstream processing. The Constructor Agent incrementally integrates the retained triples into a temporally evolving graph, guided by confidence scores and timestamps to reinforce recurring knowledge and resolve conflicts. The resulting KG contains 156,275 entities and 2,971,384 relational triples. Quality assessments by two SOTA LLMs and three domain experts demonstrate an accuracy approaching 90%, with strong inter-rater agreement. To evaluate downstream utility, we conduct RAG across seven medical question answering benchmarks using five leading LLMs, consistently observing significant improvements over non-augmented baselines. Case studies further demonstrate the KG's value in literature-based drug repurposing via confidence-aware causal inference.

Shuangjia Zheng, Ying Song, Zhang Pan et al.

Optimizing chemical molecules for desired properties lies at the core of drug development. Despite initial successes made by deep generative models and reinforcement learning methods, these methods were mostly limited by the requirement of predefined attribute functions or parallel data with manually pre-compiled pairs of original and optimized molecules. In this paper, for the first time, we formulate molecular optimization as a style transfer problem and present a novel generative model that could automatically learn internal differences between two groups of non-parallel data through adversarial training strategies. Our model further enables both preservation of molecular contents and optimization of molecular properties through combining auxiliary guided-variational autoencoders and generative flow techniques. Experiments on two molecular optimization tasks, toxicity modification and synthesizability improvement, demonstrate that our model significantly outperforms several state-of-the-art methods.

Sihyun Yu, Sungsoo Ahn, Le Song et al.

We consider the problem of searching an input maximizing a black-box objective function given a static dataset of input-output queries. A popular approach to solving this problem is maintaining a proxy model, e.g., a deep neural network (DNN), that approximates the true objective function. Here, the main challenge is how to avoid adversarially optimized inputs during the search, i.e., the inputs where the DNN highly overestimates the true objective function. To handle the issue, we propose a new framework, coined robust model adaptation (RoMA), based on gradient-based optimization of inputs over the DNN. Specifically, it consists of two steps: (a) a pre-training strategy to robustly train the proxy model and (b) a novel adaptation procedure of the proxy model to have robust estimates for a specific set of candidate solutions. At a high level, our scheme utilizes the local smoothness prior to overcome the brittleness of the DNN. Experiments under various tasks show the effectiveness of RoMA compared with previous methods, obtaining state-of-the-art results, e.g., RoMA outperforms all at 4 out of 6 tasks and achieves runner-up results at the remaining tasks.

Kuan Wang, Yuyu Zhang, Diyi Yang et al.

Question Answering (QA) has been a long-standing research topic in AI and NLP fields, and a wealth of studies have been conducted to attempt to equip QA systems with human-level reasoning capability. To approximate the complicated human reasoning process, state-of-the-art QA systems commonly use pre-trained language models (LMs) to access knowledge encoded in LMs together with elaborately designed modules based on Graph Neural Networks (GNNs) to perform reasoning over knowledge graphs (KGs). However, many problems remain open regarding the reasoning functionality of these GNN-based modules. Can these GNN-based modules really perform a complex reasoning process? Are they under- or over-complicated for QA? To open the black box of GNN and investigate these problems, we dissect state-of-the-art GNN modules for QA and analyze their reasoning capability. We discover that even a very simple graph neural counter can outperform all the existing GNN modules on CommonsenseQA and OpenBookQA, two popular QA benchmark datasets which heavily rely on knowledge-aware reasoning. Our work reveals that existing knowledge-aware GNN modules may only carry out some simple reasoning such as counting. It remains a challenging open problem to build comprehensive reasoning modules for knowledge-powered QA.

Zelin Zhao, Karan Samel, Binghong Chen et al.

Programs, consisting of semantic and structural information, play an important role in the communication between humans and agents. Towards learning general program executors to unify perception, reasoning, and decision making, we formulate program-guided tasks which require learning to execute a given program on the observed task specification. Furthermore, we propose the Program-guided Transformer (ProTo), which integrates both semantic and structural guidance of a program by leveraging cross-attention and masked self-attention to pass messages between the specification and routines in the program. ProTo executes a program in a learned latent space and enjoys stronger representation ability than previous neural-symbolic approaches. We demonstrate that ProTo significantly outperforms the previous state-of-the-art methods on GQA visual reasoning and 2D Minecraft policy learning datasets. Additionally, ProTo demonstrates better generalization to unseen, complex, and human-written programs.

Yinghao Li, Pranav Shetty, Lucas Liu et al.

We study the problem of learning a named entity recognition (NER) tagger using noisy labels from multiple weak supervision sources. Though cheap to obtain, the labels from weak supervision sources are often incomplete, inaccurate, and contradictory, making it difficult to learn an accurate NER model. To address this challenge, we propose a conditional hidden Markov model (CHMM), which can effectively infer true labels from multi-source noisy labels in an unsupervised way. CHMM enhances the classic hidden Markov model with the contextual representation power of pre-trained language models. Specifically, CHMM learns token-wise transition and emission probabilities from the BERT embeddings of the input tokens to infer the latent true labels from noisy observations. We further refine CHMM with an alternate-training approach (CHMM-ALT). It fine-tunes a BERT-NER model with the labels inferred by CHMM, and this BERT-NER's output is regarded as an additional weak source to train the CHMM in return. Experiments on four NER benchmarks from various domains show that our method outperforms state-of-the-art weakly supervised NER models by wide margins.

Lu Wang, Xiaofu Chang, Shuang Li et al.

Dynamic graph modeling has recently attracted much attention due to its extensive applications in many real-world scenarios, such as recommendation systems, financial transactions, and social networks. Although many works have been proposed for dynamic graph modeling in recent years, effective and scalable models are yet to be developed. In this paper, we propose a novel graph neural network approach, called TCL, which deals with the dynamically-evolving graph in a continuous-time fashion and enables effective dynamic node representation learning that captures both the temporal and topology information. Technically, our model contains three novel aspects. First, we generalize the vanilla Transformer to temporal graph learning scenarios and design a graph-topology-aware transformer. Secondly, on top of the proposed graph transformer, we introduce a two-stream encoder that separately extracts representations from temporal neighborhoods associated with the two interaction nodes and then utilizes a co-attentional transformer to model inter-dependencies at a semantic level. Lastly, we are inspired by the recently developed contrastive learning and propose to optimize our model by maximizing mutual information (MI) between the predictive representations of two future interaction nodes. Benefiting from this, our dynamic representations can preserve high-level (or global) semantics about interactions and thus is robust to noisy interactions. To the best of our knowledge, this is the first attempt to apply contrastive learning to representation learning on dynamic graphs. We evaluate our model on four benchmark datasets for interaction prediction and experiment results demonstrate the superiority of our model.

Karan Samel, Zelin Zhao, Binghong Chen et al.

In multi-modal reasoning tasks, such as visual question answering (VQA), there have been many modeling and training paradigms tested. Previous models propose different methods for the vision and language tasks, but which ones perform the best while being sample and computationally efficient? Based on our experiments, we find that representing the text as probabilistic programs and images as object-level scene graphs best satisfy these desiderata. We extend existing models to leverage these soft programs and scene graphs to train on question answer pairs in an end-to-end manner. Empirical results demonstrate that this differentiable end-to-end program executor is able to maintain state-of-the-art accuracy while being sample and computationally efficient.

Ping Nie, Yuyu Zhang, Arun Ramamurthy et al.

Existing approaches for open-domain question answering (QA) are typically designed for questions that require either single-hop or multi-hop reasoning, which make strong assumptions of the complexity of questions to be answered. Also, multi-step document retrieval often incurs higher number of relevant but non-supporting documents, which dampens the downstream noise-sensitive reader module for answer extraction. To address these challenges, we propose a unified QA framework to answer any-hop open-domain questions, which iteratively retrieves, reranks and filters documents, and adaptively determines when to stop the retrieval process. To improve the retrieval accuracy, we propose a graph-based reranking model that perform multi-document interaction as the core of our iterative reranking framework. Our method consistently achieves performance comparable to or better than the state-of-the-art on both single-hop and multi-hop open-domain QA datasets, including Natural Questions Open, SQuAD Open, and HotpotQA.

Xinshi Chen, Yufei Zhang, Christoph Reisinger et al.

Recently, there has been a surge of interest in combining deep learning models with reasoning in order to handle more sophisticated learning tasks. In many cases, a reasoning task can be solved by an iterative algorithm. This algorithm is often unrolled, and used as a specialized layer in the deep architecture, which can be trained end-to-end with other neural components. Although such hybrid deep architectures have led to many empirical successes, the theoretical foundation of such architectures, especially the interplay between algorithm layers and other neural layers, remains largely unexplored. In this paper, we take an initial step towards an understanding of such hybrid deep architectures by showing that properties of the algorithm layers, such as convergence, stability, and sensitivity, are intimately related to the approximation and generalization abilities of the end-to-end model. Furthermore, our analysis matches closely our experimental observations under various conditions, suggesting that our theory can provide useful guidelines for designing deep architectures with reasoning layers.

Ziqi Liu, Zhengwei Wu, Zhiqiang Zhang et al.

Several sampling algorithms with variance reduction have been proposed for accelerating the training of Graph Convolution Networks (GCNs). However, due to the intractable computation of optimal sampling distribution, these sampling algorithms are suboptimal for GCNs and are not applicable to more general graph neural networks (GNNs) where the message aggregator contains learned weights rather than fixed weights, such as Graph Attention Networks (GAT). The fundamental reason is that the embeddings of the neighbors or learned weights involved in the optimal sampling distribution are changing during the training and not known a priori, but only partially observed when sampled, thus making the derivation of an optimal variance reduced samplers non-trivial. In this paper, we formulate the optimization of the sampling variance as an adversary bandit problem, where the rewards are related to the node embeddings and learned weights, and can vary constantly. Thus a good sampler needs to acquire variance information about more neighbors (exploration) while at the same time optimizing the immediate sampling variance (exploit). We theoretically show that our algorithm asymptotically approaches the optimal variance within a factor of 3. We show the efficiency and effectiveness of our approach on multiple datasets.

Xinshi Chen, Hanjun Dai, Yu Li et al.

There is a recent surge of interest in designing deep architectures based on the update steps in traditional algorithms, or learning neural networks to improve and replace traditional algorithms. While traditional algorithms have certain stopping criteria for outputting results at different iterations, many algorithm-inspired deep models are restricted to a ``fixed-depth'' for all inputs. Similar to algorithms, the optimal depth of a deep architecture may be different for different input instances, either to avoid ``over-thinking'', or because we want to compute less for operations converged already. In this paper, we tackle this varying depth problem using a steerable architecture, where a feed-forward deep model and a variational stopping policy are learned together to sequentially determine the optimal number of layers for each input instance. Training such architecture is very challenging. We provide a variational Bayes perspective and design a novel and effective training procedure which decomposes the task into an oracle model learning stage and an imitation stage. Experimentally, we show that the learned deep model along with the stopping policy improves the performances on a diverse set of tasks, including learning sparse recovery, few-shot meta learning, and computer vision tasks.

Weiyang Liu, Rongmei Lin, Zhen Liu et al.

The inductive bias of a neural network is largely determined by the architecture and the training algorithm. To achieve good generalization, how to effectively train a neural network is of great importance. We propose a novel orthogonal over-parameterized training (OPT) framework that can provably minimize the hyperspherical energy which characterizes the diversity of neurons on a hypersphere. By maintaining the minimum hyperspherical energy during training, OPT can greatly improve the empirical generalization. Specifically, OPT fixes the randomly initialized weights of the neurons and learns an orthogonal transformation that applies to these neurons. We consider multiple ways to learn such an orthogonal transformation, including unrolling orthogonalization algorithms, applying orthogonal parameterization, and designing orthogonality-preserving gradient descent. For better scalability, we propose the stochastic OPT which performs orthogonal transformation stochastically for partial dimensions of neurons. Interestingly, OPT reveals that learning a proper coordinate system for neurons is crucial to generalization. We provide some insights on why OPT yields better generalization. Extensive experiments validate the superiority of OPT over the standard training.

Yuyu Zhang, Ping Nie, Xiubo Geng et al.

Recent studies on open-domain question answering have achieved prominent performance improvement using pre-trained language models such as BERT. State-of-the-art approaches typically follow the "retrieve and read" pipeline and employ BERT-based reranker to filter retrieved documents before feeding them into the reader module. The BERT retriever takes as input the concatenation of question and each retrieved document. Despite the success of these approaches in terms of QA accuracy, due to the concatenation, they can barely handle high-throughput of incoming questions each with a large collection of retrieved documents. To address the efficiency problem, we propose DC-BERT, a decoupled contextual encoding framework that has dual BERT models: an online BERT which encodes the question only once, and an offline BERT which pre-encodes all the documents and caches their encodings. On SQuAD Open and Natural Questions Open datasets, DC-BERT achieves 10x speedup on document retrieval, while retaining most (about 98%) of the QA performance compared to state-of-the-art approaches for open-domain question answering.

Ziqi Liu, Chaochao Chen, Xinxing Yang et al.

We present, GEM, the first heterogeneous graph neural network approach for detecting malicious accounts at Alipay, one of the world's leading mobile cashless payment platform. Our approach, inspired from a connected subgraph approach, adaptively learns discriminative embeddings from heterogeneous account-device graphs based on two fundamental weaknesses of attackers, i.e. device aggregation and activity aggregation. For the heterogeneous graph consists of various types of nodes, we propose an attention mechanism to learn the importance of different types of nodes, while using the sum operator for modeling the aggregation patterns of nodes in each type. Experiments show that our approaches consistently perform promising results compared with competitive methods over time.

Yuyu Zhang, Xinshi Chen, Yuan Yang et al.

Markov Logic Networks (MLNs), which elegantly combine logic rules and probabilistic graphical models, can be used to address many knowledge graph problems. However, inference in MLN is computationally intensive, making the industrial-scale application of MLN very difficult. In recent years, graph neural networks (GNNs) have emerged as efficient and effective tools for large-scale graph problems. Nevertheless, GNNs do not explicitly incorporate prior logic rules into the models, and may require many labeled examples for a target task. In this paper, we explore the combination of MLNs and GNNs, and use graph neural networks for variational inference in MLN. We propose a GNN variant, named ExpressGNN, which strikes a nice balance between the representation power and the simplicity of the model. Our extensive experiments on several benchmark datasets demonstrate that ExpressGNN leads to effective and efficient probabilistic logic reasoning.

Xuesong Shi, Dongjiang Li, Pengpeng Zhao et al.

Service robots should be able to operate autonomously in dynamic and daily changing environments over an extended period of time. While Simultaneous Localization And Mapping (SLAM) is one of the most fundamental problems for robotic autonomy, most existing SLAM works are evaluated with data sequences that are recorded in a short period of time. In real-world deployment, there can be out-of-sight scene changes caused by both natural factors and human activities. For example, in home scenarios, most objects may be movable, replaceable or deformable, and the visual features of the same place may be significantly different in some successive days. Such out-of-sight dynamics pose great challenges to the robustness of pose estimation, and hence a robot's long-term deployment and operation. To differentiate the forementioned problem from the conventional works which are usually evaluated in a static setting in a single run, the term \textit{lifelong SLAM} is used here to address SLAM problems in an ever-changing environment over a long period of time. To accelerate lifelong SLAM research, we release the OpenLORIS-Scene datasets. The data are collected in real-world indoor scenes, for multiple times in each place to include scene changes in real life. We also design benchmarking metrics for lifelong SLAM, with which the robustness and accuracy of pose estimation are evaluated separately. The datasets and benchmark are available online at https://lifelong-robotic-vision.github.io/dataset/scene.

Weiyang Liu, Zhen Liu, James M. Rehg et al.

Inner product-based convolution has been the founding stone of convolutional neural networks (CNNs), enabling end-to-end learning of visual representation. By generalizing inner product with a bilinear matrix, we propose the neural similarity which serves as a learnable parametric similarity measure for CNNs. Neural similarity naturally generalizes the convolution and enhances flexibility. Further, we consider the neural similarity learning (NSL) in order to learn the neural similarity adaptively from training data. Specifically, we propose two different ways of learning the neural similarity: static NSL and dynamic NSL. Interestingly, dynamic neural similarity makes the CNN become a dynamic inference network. By regularizing the bilinear matrix, NSL can be viewed as learning the shape of kernel and the similarity measure simultaneously. We further justify the effectiveness of NSL with a theoretical viewpoint. Most importantly, NSL shows promising performance in visual recognition and few-shot learning, validating the superiority of NSL over the inner product-based convolution counterparts.

Z. Ma, L. Song, X. Feng et al.

Intracranial aneurysm (IA) is a life-threatening blood spot in human's brain if it ruptures and causes cerebral hemorrhage. It is challenging to detect whether an IA has ruptured from medical images. In this paper, we propose a novel graph based neural network named GraphNet to detect IA rupture from 3D surface data. GraphNet is based on graph convolution network (GCN) and is designed for graph-level classification and node-level segmentation. The network uses GCN blocks to extract surface local features and pools to global features. 1250 patient data including 385 ruptured and 865 unruptured IAs were collected from clinic for experiments. The performance on randomly selected 234 test patient data was reported. The experiment with the proposed GraphNet achieved accuracy of 0.82, area-under-curve (AUC) of receiver operating characteristic (ROC) curve 0.82 in the classification task, significantly outperforming the baseline approach without using graph based networks. The segmentation output of the model achieved mean graph-node-based dice coefficient (DSC) score 0.88.

Yuan Yang, Le Song

The capability of making interpretable and self-explanatory decisions is essential for developing responsible machine learning systems. In this work, we study the learning to explain problem in the scope of inductive logic programming (ILP). We propose Neural Logic Inductive Learning (NLIL), an efficient differentiable ILP framework that learns first-order logic rules that can explain the patterns in the data. In experiments, compared with the state-of-the-art methods, we find NLIL can search for rules that are x10 times longer while remaining x3 times faster. We also show that NLIL can scale to large image datasets, i.e. Visual Genome, with 1M entities.

Rongmei Lin, Weiyang Liu, Zhen Liu et al.

Inspired by the Thomson problem in physics where the distribution of multiple propelling electrons on a unit sphere can be modeled via minimizing some potential energy, hyperspherical energy minimization has demonstrated its potential in regularizing neural networks and improving their generalization power. In this paper, we first study the important role that hyperspherical energy plays in neural network training by analyzing its training dynamics. Then we show that naively minimizing hyperspherical energy suffers from some difficulties due to highly non-linear and non-convex optimization as the space dimensionality becomes higher, therefore limiting the potential to further improve the generalization. To address these problems, we propose the compressive minimum hyperspherical energy (CoMHE) as a more effective regularization for neural networks. Specifically, CoMHE utilizes projection mappings to reduce the dimensionality of neurons and minimizes their hyperspherical energy. According to different designs for the projection mapping, we propose several distinct yet well-performing variants and provide some theoretical guarantees to justify their effectiveness. Our experiments show that CoMHE consistently outperforms existing regularization methods, and can be easily applied to different neural networks.

Yuyu Zhang, Xinshi Chen, Yuan Yang et al.

Effectively combining logic reasoning and probabilistic inference has been a long-standing goal of machine learning: the former has the ability to generalize with small training data, while the latter provides a principled framework for dealing with noisy data. However, existing methods for combining the best of both worlds are typically computationally intensive. In this paper, we focus on Markov Logic Networks and explore the use of graph neural networks (GNNs) for representing probabilistic logic inference. It is revealed from our analysis that the representation power of GNN alone is not enough for such a task. We instead propose a more expressive variant, called ExpressGNN, which can perform effective probabilistic logic inference while being able to scale to a large number of entities. We demonstrate by several benchmark datasets that ExpressGNN has the potential to advance probabilistic logic reasoning to the next stage.

Bo Dai, Zhen Liu, Hanjun Dai et al.

We present an efficient algorithm for maximum likelihood estimation (MLE) of exponential family models, with a general parametrization of the energy function that includes neural networks. We exploit the primal-dual view of the MLE with a kinetics augmented model to obtain an estimate associated with an adversarial dual sampler. To represent this sampler, we introduce a novel neural architecture, dynamics embedding, that generalizes Hamiltonian Monte-Carlo (HMC). The proposed approach inherits the flexibility of HMC while enabling tractable entropy estimation for the augmented model. By learning both a dual sampler and the primal model simultaneously, and sharing parameters between them, we obviate the requirement to design a separate sampling procedure once the model has been trained, leading to more effective learning. We show that many existing estimators, such as contrastive divergence, pseudo/composite-likelihood, score matching, minimum Stein discrepancy estimator, non-local contrastive objectives, noise-contrastive estimation, and minimum probability flow, are special cases of the proposed approach, each expressed by a different (fixed) dual sampler. An empirical investigation shows that adapting the sampler during MLE can significantly improve on state-of-the-art estimators.

Xinshi Chen, Hanjun Dai, Le Song

We present a particle flow realization of Bayes' rule, where an ODE-based neural operator is used to transport particles from a prior to its posterior after a new observation. We prove that such an ODE operator exists. Its neural parameterization can be trained in a meta-learning framework, allowing this operator to reason about the effect of an individual observation on the posterior, and thus generalize across different priors, observations and to sequential Bayesian inference. We demonstrated the generalization ability of our particle flow Bayes operator in several canonical and high dimensional examples.

Chao Qu, Shie Mannor, Huan Xu et al.

We consider the networked multi-agent reinforcement learning (MARL) problem in a fully decentralized setting, where agents learn to coordinate to achieve the joint success. This problem is widely encountered in many areas including traffic control, distributed control, and smart grids. We assume that the reward function for each agent can be different and observed only locally by the agent itself. Furthermore, each agent is located at a node of a communication network and can exchanges information only with its neighbors. Using softmax temporal consistency and a decentralized optimization method, we obtain a principled and data-efficient iterative algorithm. In the first step of each iteration, an agent computes its local policy and value gradients and then updates only policy parameters. In the second step, the agent propagates to its neighbors the messages based on its value function and then updates its own value function. Hence we name the algorithm value propagation. We prove a non-asymptotic convergence rate 1/T with the nonlinear function approximation. To the best of our knowledge, it is the first MARL algorithm with convergence guarantee in the control, off-policy and non-linear function approximation setting. We empirically demonstrate the effectiveness of our approach in experiments.

Hui Li, Kailiang Hu, Zhibang Ge et al.

Counterfactual Regret Minimization (CRF) is a fundamental and effective technique for solving Imperfect Information Games (IIG). However, the original CRF algorithm only works for discrete state and action spaces, and the resulting strategy is maintained as a tabular representation. Such tabular representation limits the method from being directly applied to large games and continuing to improve from a poor strategy profile. In this paper, we propose a double neural representation for the imperfect information games, where one neural network represents the cumulative regret, and the other represents the average strategy. Furthermore, we adopt the counterfactual regret minimization algorithm to optimize this double neural representation. To make neural learning efficient, we also developed several novel techniques including a robust sampling method, mini-batch Monte Carlo Counterfactual Regret Minimization (MCCFR) and Monte Carlo Counterfactual Regret Minimization Plus (MCCFR+) which may be of independent interests. Experimentally, we demonstrate that the proposed double neural algorithm converges significantly better than the reinforcement learning counterpart.

Albert Shaw, Wei Wei, Weiyang Liu et al.

Neural Architecture Search (NAS) has been quite successful in constructing state-of-the-art models on a variety of tasks. Unfortunately, the computational cost can make it difficult to scale. In this paper, we make the first attempt to study Meta Architecture Search which aims at learning a task-agnostic representation that can be used to speed up the process of architecture search on a large number of tasks. We propose the Bayesian Meta Architecture SEarch (BASE) framework which takes advantage of a Bayesian formulation of the architecture search problem to learn over an entire set of tasks simultaneously. We show that on Imagenet classification, we can find a model that achieves 25.7% top-1 error and 8.1% top-5 error by adapting the architecture in less than an hour from an 8 GPU days pretrained meta-network. By learning a good prior for NAS, our method dramatically decreases the required computation cost while achieving comparable performance to current state-of-the-art methods - even finding competitive models for unseen datasets with very quick adaptation. We believe our framework will open up new possibilities for efficient and massively scalable architecture search research across multiple tasks.

Chenchen Li, Xiang Yan, Xiaotie Deng et al.

Internet market makers are always facing intense competitive environment, where personalized price reductions or discounted coupons are provided for attracting more customers. Participants in such a price war scenario have to invest a lot to catch up with other competitors. However, such a huge cost of money may not always lead to an improvement of market share. This is mainly due to a lack of information about others' strategies or customers' willingness when participants develop their strategies. In order to obtain this hidden information through observable data, we study the relationship between companies and customers in the Internet price war. Theoretically, we provide a formalization of the problem as a stochastic game with imperfect and incomplete information. Then we develop a variant of Latent Dirichlet Allocation (LDA) to infer latent variables under the current market environment, which represents the preferences of customers and strategies of competitors. To our best knowledge, it is the first time that LDA is applied to game scenario. We conduct simulated experiments where our LDA model exhibits a significant improvement on finding strategies in the Internet price war by including all available market information of the market maker's competitors. And the model is applied to an open dataset for real business. Through comparisons on the likelihood of prediction for users' behavior and distribution distance between inferred opponent's strategy and the real one, our model is shown to be able to provide a better understanding for the market environment. Our work marks a successful learning method to infer latent information in the environment of price war by the LDA modeling, and sets an example for related competitive applications to follow.

Hanjun Dai, Hui Li, Tian Tian et al.

Deep learning on graph structures has shown exciting results in various applications. However, few attentions have been paid to the robustness of such models, in contrast to numerous research work for image or text adversarial attack and defense. In this paper, we focus on the adversarial attacks that fool the model by modifying the combinatorial structure of data. We first propose a reinforcement learning based attack method that learns the generalizable attack policy, while only requiring prediction labels from the target classifier. Also, variants of genetic algorithms and gradient methods are presented in the scenario where prediction confidence or gradients are available. We use both synthetic and real-world data to show that, a family of Graph Neural Network models are vulnerable to these attacks, in both graph-level and node-level classification tasks. We also show such attacks can be used to diagnose the learned classifiers.

Yuyu Zhang, Hanjun Dai, Kamil Toraman et al.

The AI2 Reasoning Challenge (ARC), a new benchmark dataset for question answering (QA) has been recently released. ARC only contains natural science questions authored for human exams, which are hard to answer and require advanced logic reasoning. On the ARC Challenge Set, existing state-of-the-art QA systems fail to significantly outperform random baseline, reflecting the difficult nature of this task. In this paper, we propose a novel framework for answering science exam questions, which mimics human solving process in an open-book exam. To address the reasoning challenge, we construct contextual knowledge graphs respectively for the question itself and supporting sentences. Our model learns to reason with neural embeddings of both knowledge graphs. Experiments on the ARC Challenge Set show that our model outperforms the previous state-of-the-art QA systems.

Weiyang Liu, Rongmei Lin, Zhen Liu et al.

Neural networks are a powerful class of nonlinear functions that can be trained end-to-end on various applications. While the over-parametrization nature in many neural networks renders the ability to fit complex functions and the strong representation power to handle challenging tasks, it also leads to highly correlated neurons that can hurt the generalization ability and incur unnecessary computation cost. As a result, how to regularize the network to avoid undesired representation redundancy becomes an important issue. To this end, we draw inspiration from a well-known problem in physics -- Thomson problem, where one seeks to find a state that distributes N electrons on a unit sphere as evenly as possible with minimum potential energy. In light of this intuition, we reduce the redundancy regularization problem to generic energy minimization, and propose a minimum hyperspherical energy (MHE) objective as generic regularization for neural networks. We also propose a few novel variants of MHE, and provide some insights from a theoretical point of view. Finally, we apply neural networks with MHE regularization to several challenging tasks. Extensive experiments demonstrate the effectiveness of our intuition, by showing the superior performance with MHE regularization.

Yichen Wang, Le Song, Hongyuan Zha

We study the inverse optimal control problem in social sciences: we aim at learning a user's true cost function from the observed temporal behavior. In contrast to traditional phenomenological works that aim to learn a generative model to fit the behavioral data, we propose a novel variational principle and treat user as a reinforcement learning algorithm, which acts by optimizing his cost function. We first propose a unified KL framework that generalizes existing maximum entropy inverse optimal control methods. We further propose a two-step Wasserstein inverse optimal control framework. In the first step, we compute the optimal measure with a novel mass transport equation. In the second step, we formulate the learning problem as a generative adversarial network. In two real world experiments - recommender systems and social networks, we show that our framework obtains significant performance gains over both existing inverse optimal control methods and point process based generative models.

Yisen Wang, Weiyang Liu, Xingjun Ma et al.

Large-scale datasets possessing clean label annotations are crucial for training Convolutional Neural Networks (CNNs). However, labeling large-scale data can be very costly and error-prone, and even high-quality datasets are likely to contain noisy (incorrect) labels. Existing works usually employ a closed-set assumption, whereby the samples associated with noisy labels possess a true class contained within the set of known classes in the training data. However, such an assumption is too restrictive for many applications, since samples associated with noisy labels might in fact possess a true class that is not present in the training data. We refer to this more complex scenario as the \textbf{open-set noisy label} problem and show that it is nontrivial in order to make accurate predictions. To address this problem, we propose a novel iterative learning framework for training CNNs on datasets with open-set noisy labels. Our approach detects noisy labels and learns deep discriminative features in an iterative fashion. To benefit from the noisy label detection, we design a Siamese network to encourage clean labels and noisy labels to be dissimilar. A reweighting module is also applied to simultaneously emphasize the learning from clean labels and reduce the effect caused by noisy labels. Experiments on CIFAR-10, ImageNet and real-world noisy (web-search) datasets demonstrate that our proposed model can robustly train CNNs in the presence of a high proportion of open-set as well as closed-set noisy labels.

Hanjun Dai, Yingtao Tian, Bo Dai et al.

Deep generative models have been enjoying success in modeling continuous data. However it remains challenging to capture the representations for discrete structures with formal grammars and semantics, e.g., computer programs and molecular structures. How to generate both syntactically and semantically correct data still remains largely an open problem. Inspired by the theory of compiler where the syntax and semantics check is done via syntax-directed translation (SDT), we propose a novel syntax-directed variational autoencoder (SD-VAE) by introducing stochastic lazy attributes. This approach converts the offline SDT check into on-the-fly generated guidance for constraining the decoder. Comparing to the state-of-the-art methods, our approach enforces constraints on the output space so that the output will be not only syntactically valid, but also semantically reasonable. We evaluate the proposed model with applications in programming language and molecules, including reconstruction and program/molecule optimization. The results demonstrate the effectiveness in incorporating syntactic and semantic constraints in discrete generative models, which is significantly better than current state-of-the-art approaches.

Jianbo Chen, Le Song, Martin J. Wainwright et al.

We introduce instancewise feature selection as a methodology for model interpretation. Our method is based on learning a function to extract a subset of features that are most informative for each given example. This feature selector is trained to maximize the mutual information between selected features and the response variable, where the conditional distribution of the response variable given the input is the model to be explained. We develop an efficient variational approximation to the mutual information, and show the effectiveness of our method on a variety of synthetic and real data sets using both quantitative metrics and human evaluation.

Ziqi Liu, Chaochao Chen, Longfei Li et al.

We present, GeniePath, a scalable approach for learning adaptive receptive fields of neural networks defined on permutation invariant graph data. In GeniePath, we propose an adaptive path layer consists of two complementary functions designed for breadth and depth exploration respectively, where the former learns the importance of different sized neighborhoods, while the latter extracts and filters signals aggregated from neighbors of different hops away. Our method works in both transductive and inductive settings, and extensive experiments compared with competitive methods show that our approaches yield state-of-the-art results on large graphs.

Bo Dai, Albert Shaw, Lihong Li et al.

When function approximation is used, solving the Bellman optimality equation with stability guarantees has remained a major open problem in reinforcement learning for decades. The fundamental difficulty is that the Bellman operator may become an expansion in general, resulting in oscillating and even divergent behavior of popular algorithms like Q-learning. In this paper, we revisit the Bellman equation, and reformulate it into a novel primal-dual optimization problem using Nesterov's smoothing technique and the Legendre-Fenchel transformation. We then develop a new algorithm, called Smoothed Bellman Error Embedding, to solve this optimization problem where any differentiable function class may be used. We provide what we believe to be the first convergence guarantee for general nonlinear function approximation, and analyze the algorithm's sample complexity. Empirically, our algorithm compares favorably to state-of-the-art baselines in several benchmark control problems.

Bo Dai, Albert Shaw, Niao He et al.

This paper proposes a new actor-critic-style algorithm called Dual Actor-Critic or Dual-AC. It is derived in a principled way from the Lagrangian dual form of the Bellman optimality equation, which can be viewed as a two-player game between the actor and a critic-like function, which is named as dual critic. Compared to its actor-critic relatives, Dual-AC has the desired property that the actor and dual critic are updated cooperatively to optimize the same objective function, providing a more transparent way for learning the critic that is directly related to the objective function of the actor. We then provide a concrete algorithm that can effectively solve the minimax optimization problem, using techniques of multi-step bootstrapping, path regularization, and stochastic dual ascent algorithm. We demonstrate that the proposed algorithm achieves the state-of-the-art performances across several benchmarks.

Weiyang Liu, Yan-Ming Zhang, Xingguo Li et al.

Convolution as inner product has been the founding basis of convolutional neural networks (CNNs) and the key to end-to-end visual representation learning. Benefiting from deeper architectures, recent CNNs have demonstrated increasingly strong representation abilities. Despite such improvement, the increased depth and larger parameter space have also led to challenges in properly training a network. In light of such challenges, we propose hyperspherical convolution (SphereConv), a novel learning framework that gives angular representations on hyperspheres. We introduce SphereNet, deep hyperspherical convolution networks that are distinct from conventional inner product based convolutional networks. In particular, SphereNet adopts SphereConv as its basic convolution operator and is supervised by generalized angular softmax loss - a natural loss formulation under SphereConv. We show that SphereNet can effectively encode discriminative representation and alleviate training difficulty, leading to easier optimization, faster convergence and comparable (even better) classification accuracy over convolutional counterparts. We also provide some theoretical insights for the advantages of learning on hyperspheres. In addition, we introduce the learnable SphereConv, i.e., a natural improvement over prefixed SphereConv, and SphereNorm, i.e., hyperspherical learning as a normalization method. Experiments have verified our conclusions.

Jianfei Chen, Jun Zhu, Le Song

Graph convolutional networks (GCNs) are powerful deep neural networks for graph-structured data. However, GCN computes the representation of a node recursively from its neighbors, making the receptive field size grow exponentially with the number of layers. Previous attempts on reducing the receptive field size by subsampling neighbors do not have a convergence guarantee, and their receptive field size per node is still in the order of hundreds. In this paper, we develop control variate based algorithms which allow sampling an arbitrarily small neighbor size. Furthermore, we prove new theoretical guarantee for our algorithms to converge to a local optimum of GCN. Empirical results show that our algorithms enjoy a similar convergence with the exact algorithm using only two neighbors per node. The runtime of our algorithms on a large Reddit dataset is only one seventh of previous neighbor sampling algorithms.

Weiyang Liu, Bo Dai, Xingguo Li et al.

In this paper, we make an important step towards the black-box machine teaching by considering the cross-space machine teaching, where the teacher and the learner use different feature representations and the teacher can not fully observe the learner's model. In such scenario, we study how the teacher is still able to teach the learner to achieve faster convergence rate than the traditional passive learning. We propose an active teacher model that can actively query the learner (i.e., make the learner take exams) for estimating the learner's status and provably guide the learner to achieve faster convergence. The sample complexities for both teaching and query are provided. In the experiments, we compare the proposed active teacher with the omniscient teacher and verify the effectiveness of the active teacher model.

Yuyu Zhang, Hanjun Dai, Zornitsa Kozareva et al.

Knowledge graph (KG) is known to be helpful for the task of question answering (QA), since it provides well-structured relational information between entities, and allows one to further infer indirect facts. However, it is challenging to build QA systems which can learn to reason over knowledge graphs based on question-answer pairs alone. First, when people ask questions, their expressions are noisy (for example, typos in texts, or variations in pronunciations), which is non-trivial for the QA system to match those mentioned entities to the knowledge graph. Second, many questions require multi-hop logic reasoning over the knowledge graph to retrieve the answers. To address these challenges, we propose a novel and unified deep learning architecture, and an end-to-end variational learning algorithm which can handle noise in questions, and learn multi-hop reasoning simultaneously. Our method achieves state-of-the-art performance on a recent benchmark dataset in the literature. We also derive a series of new benchmark datasets, including questions for multi-hop reasoning, questions paraphrased by neural translation model, and questions in human voice. Our method yields very promising results on all these challenging datasets.

Le Song, Santosh Vempala, John Wilmes et al.

The stunning empirical successes of neural networks currently lack rigorous theoretical explanation. What form would such an explanation take, in the face of existing complexity-theoretic lower bounds? A first step might be to show that data generated by neural networks with a single hidden layer, smooth activation functions and benign input distributions can be learned efficiently. We demonstrate here a comprehensive lower bound ruling out this possibility: for a wide class of activation functions (including all currently used), and inputs drawn from any logconcave distribution, there is a family of one-hidden-layer functions whose output is a sum gate, that are hard to learn in a precise sense: any statistical query algorithm (which includes all known variants of stochastic gradient descent with any loss function) needs an exponential number of queries even using tolerance inversely proportional to the input dimensionality. Moreover, this hard family of functions is realizable with a small (sublinear in dimension) number of activation units in the single hidden layer. The lower bound is also robust to small perturbations of the true weights. Systematic experiments illustrate a phase transition in the training error as predicted by the analysis.

Weiyang Liu, Bo Dai, Ahmad Humayun et al.

In this paper, we consider the problem of machine teaching, the inverse problem of machine learning. Different from traditional machine teaching which views the learners as batch algorithms, we study a new paradigm where the learner uses an iterative algorithm and a teacher can feed examples sequentially and intelligently based on the current performance of the learner. We show that the teaching complexity in the iterative case is very different from that in the batch case. Instead of constructing a minimal training set for learners, our iterative machine teaching focuses on achieving fast convergence in the learner model. Depending on the level of information the teacher has from the learner model, we design teaching algorithms which can provably reduce the number of teaching examples and achieve faster convergence than learning without teachers. We also validate our theoretical findings with extensive experiments on different data distribution and real image datasets.

Rakshit Trivedi, Hanjun Dai, Yichen Wang et al.

The availability of large scale event data with time stamps has given rise to dynamically evolving knowledge graphs that contain temporal information for each edge. Reasoning over time in such dynamic knowledge graphs is not yet well understood. To this end, we present Know-Evolve, a novel deep evolutionary knowledge network that learns non-linearly evolving entity representations over time. The occurrence of a fact (edge) is modeled as a multivariate point process whose intensity function is modulated by the score for that fact computed based on the learned entity embeddings. We demonstrate significantly improved performance over various relational learning approaches on two large scale real-world datasets. Further, our method effectively predicts occurrence or recurrence time of a fact which is novel compared to prior reasoning approaches in multi-relational setting.

Weiyang Liu, Yandong Wen, Zhiding Yu et al.

This paper addresses deep face recognition (FR) problem under open-set protocol, where ideal face features are expected to have smaller maximal intra-class distance than minimal inter-class distance under a suitably chosen metric space. However, few existing algorithms can effectively achieve this criterion. To this end, we propose the angular softmax (A-Softmax) loss that enables convolutional neural networks (CNNs) to learn angularly discriminative features. Geometrically, A-Softmax loss can be viewed as imposing discriminative constraints on a hypersphere manifold, which intrinsically matches the prior that faces also lie on a manifold. Moreover, the size of angular margin can be quantitatively adjusted by a parameter $m$. We further derive specific $m$ to approximate the ideal feature criterion. Extensive analysis and experiments on Labeled Face in the Wild (LFW), Youtube Faces (YTF) and MegaFace Challenge show the superiority of A-Softmax loss in FR tasks. The code has also been made publicly available.

Hanjun Dai, Elias B. Khalil, Yuyu Zhang et al.

The design of good heuristics or approximation algorithms for NP-hard combinatorial optimization problems often requires significant specialized knowledge and trial-and-error. Can we automate this challenging, tedious process, and learn the algorithms instead? In many real-world applications, it is typically the case that the same optimization problem is solved again and again on a regular basis, maintaining the same problem structure but differing in the data. This provides an opportunity for learning heuristic algorithms that exploit the structure of such recurring problems. In this paper, we propose a unique combination of reinforcement learning and graph embedding to address this challenge. The learned greedy policy behaves like a meta-algorithm that incrementally constructs a solution, and the action is determined by the output of a graph embedding network capturing the current state of the solution. We show that our framework can be applied to a diverse range of optimization problems over graphs, and learns effective algorithms for the Minimum Vertex Cover, Maximum Cut and Traveling Salesman problems.