Hanjun Dai

Zhaocheng Zhu, Yuan Xue, Xinyun Chen et al.

When prompted with a few examples and intermediate steps, large language models (LLMs) have demonstrated impressive performance in various reasoning tasks. However, prompting methods that rely on implicit knowledge in an LLM often generate incorrect answers when the implicit knowledge is wrong or inconsistent with the task. To tackle this problem, we present Hypotheses-to-Theories (HtT), a framework that learns a rule library for reasoning with LLMs. HtT contains two stages, an induction stage and a deduction stage. In the induction stage, an LLM is first asked to generate and verify rules over a set of training examples. Rules that appear and lead to correct answers sufficiently often are collected to form a rule library. In the deduction stage, the LLM is then prompted to employ the learned rule library to perform reasoning to answer test questions. Experiments on relational reasoning, numerical reasoning and concept learning problems show that HtT improves existing prompting methods, with an absolute gain of 10-30% in accuracy. The learned rules are also transferable to different models and to different forms of the same problem.

Songtao Liu, Hanjun Dai, Yue Zhao et al.

Molecule synthesis through machine learning is one of the fundamental problems in drug discovery. Current data-driven strategies employ one-step retrosynthesis models and search algorithms to predict synthetic routes in a top-bottom manner. Despite their effective performance, these strategies face limitations in the molecule synthetic route generation due to a greedy selection of the next molecule set without any lookahead. Furthermore, existing strategies cannot control the generation of synthetic routes based on possible criteria such as material costs, yields, and step count. In this work, we propose a general and principled framework via conditional residual energy-based models (EBMs), that focus on the quality of the entire synthetic route based on the specific criteria. By incorporating an additional energy-based function into our probabilistic model, our proposed algorithm can enhance the quality of the most probable synthetic routes (with higher probabilities) generated by various strategies in a plug-and-play fashion. Extensive experiments demonstrate that our framework can consistently boost performance across various strategies and outperforms previous state-of-the-art top-1 accuracy by a margin of 2.5%. Code is available at https://github.com/SongtaoLiu0823/CREBM.

Tong Yang, Jincheng Mei, Hanjun Dai et al.

Recent advances in aligning large language models with human preferences have corroborated the growing importance of best-of-N distillation (BOND). However, the iterative BOND algorithm is prohibitively expensive in practice due to the sample and computation inefficiency. This paper addresses the problem by revealing a unified game-theoretic connection between iterative BOND and self-play alignment, which unifies seemingly disparate algorithmic paradigms. Based on the connection, we establish a novel framework, WIN rate Dominance (WIND), with a series of efficient algorithms for regularized win rate dominance optimization that approximates iterative BOND in the parameter space. We provides provable sample efficiency guarantee for one of the WIND variant with the square loss objective. The experimental results confirm that our algorithm not only accelerates the computation, but also achieves superior sample efficiency compared to existing methods.

Haotian Sun, Yitong Li, Yuchen Zhuang et al.

Contrastive Language-Image Pretraining (CLIP) has demonstrated strong zero-shot performance across diverse downstream text-image tasks. Existing CLIP methods typically optimize a contrastive objective using negative samples drawn from each minibatch. To achieve robust representation learning, these methods require extremely large batch sizes and escalate computational demands to hundreds or even thousands of GPUs. Prior approaches to mitigate this issue often compromise downstream performance, prolong training duration, or face scalability challenges with very large datasets. To overcome these limitations, we propose AmorLIP, an efficient CLIP pretraining framework that amortizes expensive computations involved in contrastive learning through lightweight neural networks, which substantially improves training efficiency and performance. Leveraging insights from a spectral factorization of energy-based models, we introduce novel amortization objectives along with practical techniques to improve training stability. Extensive experiments across 38 downstream tasks demonstrate the superior zero-shot classification and retrieval capabilities of AmorLIP, consistently outperforming standard CLIP baselines with substantial relative improvements of up to 12.24%.

Hanjun Dai, Bethany Yixin Wang, Xingchen Wan et al.

Analytics on structured data is a mature field with many successful methods. However, most real world data exists in unstructured form, such as images and conversations. We investigate the potential of Large Language Models (LLMs) to enable unstructured data analytics. In particular, we propose a new Universal Query Engine (UQE) that directly interrogates and draws insights from unstructured data collections. This engine accepts queries in a Universal Query Language (UQL), a dialect of SQL that provides full natural language flexibility in specifying conditions and operators. The new engine leverages the ability of LLMs to conduct analysis of unstructured data, while also allowing us to exploit advances in sampling and optimization techniques to achieve efficient and accurate query execution. In addition, we borrow techniques from classical compiler theory to better orchestrate the workflow between sampling methods and foundation model calls. We demonstrate the efficiency of UQE on data analytics across different modalities, including images, dialogs and reviews, across a range of useful query types, including conditional aggregation, semantic retrieval and abstraction aggregation.

Bernd Bohnet, Azade Nova, Aaron T Parisi et al.

Classical and natural language planning tasks remain a difficult domain for modern large language models (LLMs). In this work, we lay the foundations for improving planning capabilities of LLMs. First, we construct a comprehensive benchmark suite encompassing both classical planning benchmarks and natural language scenarios. This suite includes algorithms to methodically generate instances of tasks with varying levels of difficulty, allowing for rigorous and systematic evaluation of LLM performance. Next, we investigate the use of many-shot in-context learning to enhance LLM planning, exploring the relationship between increased context length and improved planning performance. In addition, we demonstrate the positive impact of fine-tuning LLMs on optimal planning paths. We also probe the efficacy of chain-of-thought reasoning methods to improve LLM planning performance. Moreover, we probe the performance of the proposed methods in out-of-distribution scenarios, assessing the ability to generalize to novel and unseen planning challenges. Finally, we investigate model's failure modes and reveal insights that hold true across different benchmarks.

Hanjun Dai, Yuan Xue, Zia Syed et al.

Stochastic dual dynamic programming (SDDP) is a state-of-the-art method for solving multi-stage stochastic optimization, widely used for modeling real-world process optimization tasks. Unfortunately, SDDP has a worst-case complexity that scales exponentially in the number of decision variables, which severely limits applicability to only low dimensional problems. To overcome this limitation, we extend SDDP by introducing a trainable neural model that learns to map problem instances to a piece-wise linear value function within intrinsic low-dimension space, which is architected specifically to interact with a base SDDP solver, so that can accelerate optimization performance on new instances. The proposed Neural Stochastic Dual Dynamic Programming ($ν$-SDDP) continually self-improves by solving successive problems. An empirical investigation demonstrates that $ν$-SDDP can significantly reduce problem solving cost without sacrificing solution quality over competitors such as SDDP and reinforcement learning algorithms, across a range of synthetic and real-world process optimization problems.

Hongyu Ren, Hanjun Dai, Bo Dai et al.

Knowledge graphs (KGs) capture knowledge in the form of head--relation--tail triples and are a crucial component in many AI systems. There are two important reasoning tasks on KGs: (1) single-hop knowledge graph completion, which involves predicting individual links in the KG; and (2), multi-hop reasoning, where the goal is to predict which KG entities satisfy a given logical query. Embedding-based methods solve both tasks by first computing an embedding for each entity and relation, then using them to form predictions. However, existing scalable KG embedding frameworks only support single-hop knowledge graph completion and cannot be applied to the more challenging multi-hop reasoning task. Here we present Scalable Multi-hOp REasoning (SMORE), the first general framework for both single-hop and multi-hop reasoning in KGs. Using a single machine SMORE can perform multi-hop reasoning in Freebase KG (86M entities, 338M edges), which is 1,500x larger than previously considered KGs. The key to SMORE's runtime performance is a novel bidirectional rejection sampling that achieves a square root reduction of the complexity of online training data generation. Furthermore, SMORE exploits asynchronous scheduling, overlapping CPU-based data sampling, GPU-based embedding computation, and frequent CPU--GPU IO. SMORE increases throughput (i.e., training speed) over prior multi-hop KG frameworks by 2.2x with minimal GPU memory requirements (2GB for training 400-dim embeddings on 86M-node Freebase) and achieves near linear speed-up with the number of GPUs. Moreover, on the simpler single-hop knowledge graph completion task SMORE achieves comparable or even better runtime performance to state-of-the-art frameworks on both single GPU and multi-GPU settings.

Hongyu Ren, Hanjun Dai, Zihang Dai et al.

Transformers provide a class of expressive architectures that are extremely effective for sequence modeling. However, the key limitation of transformers is their quadratic memory and time complexity $\mathcal{O}(L^2)$ with respect to the sequence length in attention layers, which restricts application in extremely long sequences. Most existing approaches leverage sparsity or low-rank assumptions in the attention matrix to reduce cost, but sacrifice expressiveness. Instead, we propose Combiner, which provides full attention capability in each attention head while maintaining low computation and memory complexity. The key idea is to treat the self-attention mechanism as a conditional expectation over embeddings at each location, and approximate the conditional distribution with a structured factorization. Each location can attend to all other locations, either via direct attention, or through indirect attention to abstractions, which are again conditional expectations of embeddings from corresponding local regions. We show that most sparse attention patterns used in existing sparse transformers are able to inspire the design of such factorization for full attention, resulting in the same sub-quadratic cost ($\mathcal{O}(L\log(L))$ or $\mathcal{O}(L\sqrt{L})$). Combiner is a drop-in replacement for attention layers in existing transformers and can be easily implemented in common frameworks. An experimental evaluation on both autoregressive and bidirectional sequence tasks demonstrates the effectiveness of this approach, yielding state-of-the-art results on several image and text modeling tasks.

Xinyun Chen, Petros Maniatis, Rishabh Singh et al.

Spreadsheet formula prediction has been an important program synthesis problem with many real-world applications. Previous works typically utilize input-output examples as the specification for spreadsheet formula synthesis, where each input-output pair simulates a separate row in the spreadsheet. However, this formulation does not fully capture the rich context in real-world spreadsheets. First, spreadsheet data entries are organized as tables, thus rows and columns are not necessarily independent from each other. In addition, many spreadsheet tables include headers, which provide high-level descriptions of the cell data. However, previous synthesis approaches do not consider headers as part of the specification. In this work, we present the first approach for synthesizing spreadsheet formulas from tabular context, which includes both headers and semi-structured tabular data. In particular, we propose SpreadsheetCoder, a BERT-based model architecture to represent the tabular context in both row-based and column-based formats. We train our model on a large dataset of spreadsheets, and demonstrate that SpreadsheetCoder achieves top-1 prediction accuracy of 42.51%, which is a considerable improvement over baselines that do not employ rich tabular context. Compared to the rule-based system, SpreadsheetCoder assists 82% more users in composing formulas on Google Sheets.

Hanjun Dai, Rishabh Singh, Bo Dai et al.

Discrete structures play an important role in applications like program language modeling and software engineering. Current approaches to predicting complex structures typically consider autoregressive models for their tractability, with some sacrifice in flexibility. Energy-based models (EBMs) on the other hand offer a more flexible and thus more powerful approach to modeling such distributions, but require partition function estimation. In this paper we propose ALOE, a new algorithm for learning conditional and unconditional EBMs for discrete structured data, where parameter gradients are estimated using a learned sampler that mimics local search. We show that the energy function and sampler can be trained efficiently via a new variational form of power iteration, achieving a better trade-off between flexibility and tractability. Experimentally, we show that learning local search leads to significant improvements in challenging application domains. Most notably, we present an energy model guided fuzzer for software testing that achieves comparable performance to well engineered fuzzing engines like libfuzzer.

Ruoxi Sun, Hanjun Dai, Li Li et al.

Retrosynthesis -- the process of identifying a set of reactants to synthesize a target molecule -- is of vital importance to material design and drug discovery. Existing machine learning approaches based on language models and graph neural networks have achieved encouraging results. In this paper, we propose a framework that unifies sequence- and graph-based methods as energy-based models (EBMs) with different energy functions. This unified perspective provides critical insights about EBM variants through a comprehensive assessment of performance. Additionally, we present a novel dual variant within the framework that performs consistent training over Bayesian forward- and backward-prediction by constraining the agreement between the two directions. This model improves state-of-the-art performance by 9.6% for template-free approaches where the reaction type is unknown.

Binghong Chen, Chengtao Li, Hanjun Dai et al.

Retrosynthetic planning is a critical task in organic chemistry which identifies a series of reactions that can lead to the synthesis of a target product. The vast number of possible chemical transformations makes the size of the search space very big, and retrosynthetic planning is challenging even for experienced chemists. However, existing methods either require expensive return estimation by rollout with high variance, or optimize for search speed rather than the quality. In this paper, we propose Retro*, a neural-based A*-like algorithm that finds high-quality synthetic routes efficiently. It maintains the search as an AND-OR tree, and learns a neural search bias with off-policy data. Then guided by this neural network, it performs best-first search efficiently during new planning episodes. Experiments on benchmark USPTO datasets show that, our proposed method outperforms existing state-of-the-art with respect to both the success rate and solution quality, while being more efficient at the same time.

Hanjun Dai, Azade Nazi, Yujia Li et al.

Learning graph generative models is a challenging task for deep learning and has wide applicability to a range of domains like chemistry, biology and social science. However current deep neural methods suffer from limited scalability: for a graph with $n$ nodes and $m$ edges, existing deep neural methods require $Ω(n^2)$ complexity by building up the adjacency matrix. On the other hand, many real world graphs are actually sparse in the sense that $m\ll n^2$. Based on this, we develop a novel autoregressive model, named BiGG, that utilizes this sparsity to avoid generating the full adjacency matrix, and importantly reduces the graph generation time complexity to $O((n + m)\log n)$. Furthermore, during training this autoregressive model can be parallelized with $O(\log n)$ synchronization stages, which makes it much more efficient than other autoregressive models that require $Ω(n)$. Experiments on several benchmarks show that the proposed approach not only scales to orders of magnitude larger graphs than previously possible with deep autoregressive graph generative models, but also yields better graph generation quality.

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.

Mengjiao Yang, Bo Dai, Hanjun Dai et al.

Recently there has been growing interest in modeling sets with exchangeability such as point clouds. A shortcoming of current approaches is that they restrict the cardinality of the sets considered or can only express limited forms of distribution over unobserved data. To overcome these limitations, we introduce Energy-Based Processes (EBPs), which extend energy based models to exchangeable data while allowing neural network parameterizations of the energy function. A key advantage of these models is the ability to express more flexible distributions over sets without restricting their cardinality. We develop an efficient training procedure for EBPs that demonstrates state-of-the-art performance on a variety of tasks such as point cloud generation, classification, denoising, and image completion.

Yujia Xie, Hanjun Dai, Minshuo Chen et al.

The top-k operation, i.e., finding the k largest or smallest elements from a collection of scores, is an important model component, which is widely used in information retrieval, machine learning, and data mining. However, if the top-k operation is implemented in an algorithmic way, e.g., using bubble algorithm, the resulting model cannot be trained in an end-to-end way using prevalent gradient descent algorithms. This is because these implementations typically involve swapping indices, whose gradient cannot be computed. Moreover, the corresponding mapping from the input scores to the indicator vector of whether this element belongs to the top-k set is essentially discontinuous. To address the issue, we propose a smoothed approximation, namely the SOFT (Scalable Optimal transport-based diFferenTiable) top-k operator. Specifically, our SOFT top-k operator approximates the output of the top-k operation as the solution of an Entropic Optimal Transport (EOT) problem. The gradient of the SOFT operator can then be efficiently approximated based on the optimality conditions of EOT problem. We apply the proposed operator to the k-nearest neighbors and beam search algorithms, and demonstrate improved performance.

Hanjun Dai, Chengtao Li, Connor W. Coley et al.

Retrosynthesis is one of the fundamental problems in organic chemistry. The task is to identify reactants that can be used to synthesize a specified product molecule. Recently, computer-aided retrosynthesis is finding renewed interest from both chemistry and computer science communities. Most existing approaches rely on template-based models that define subgraph matching rules, but whether or not a chemical reaction can proceed is not defined by hard decision rules. In this work, we propose a new approach to this task using the Conditional Graph Logic Network, a conditional graphical model built upon graph neural networks that learns when rules from reaction templates should be applied, implicitly considering whether the resulting reaction would be both chemically feasible and strategic. We also propose an efficient hierarchical sampling to alleviate the computation cost. While achieving a significant improvement of $8.1\%$ over current state-of-the-art methods on the benchmark dataset, our model also offers interpretations for the prediction.

Hanjun Dai, Yujia Li, Chenglong Wang et al.

This paper considers the problem of efficient exploration of unseen environments, a key challenge in AI. We propose a `learning to explore' framework where we learn a policy from a distribution of environments. At test time, presented with an unseen environment from the same distribution, the policy aims to generalize the exploration strategy to visit the maximum number of unique states in a limited number of steps. We particularly focus on environments with graph-structured state-spaces that are encountered in many important real-world applications like software testing and map building. We formulate this task as a reinforcement learning problem where the `exploration' agent is rewarded for transitioning to previously unseen environment states and employ a graph-structured memory to encode the agent's past trajectory. Experimental results demonstrate that our approach is extremely effective for exploration of spatial maps; and when applied on the challenging problems of coverage-guided software-testing of domain-specific programs and real-world mobile applications, it outperforms methods that have been hand-engineered by human experts.

Harsh Shrivastava, Eugene Bart, Bob Price et al.

We propose a new approach, called cooperative neural networks (CoNN), which uses a set of cooperatively trained neural networks to capture latent representations that exploit prior given independence structure. The model is more flexible than traditional graphical models based on exponential family distributions, but incorporates more domain specific prior structure than traditional deep networks or variational autoencoders. The framework is very general and can be used to exploit the independence structure of any graphical model. We illustrate the technique by showing that we can transfer the independence structure of the popular Latent Dirichlet Allocation (LDA) model to a cooperative neural network, CoNN-sLDA. Empirical evaluation of CoNN-sLDA on supervised text classification tasks demonstrates that the theoretical advantages of prior independence structure can be realized in practice -we demonstrate a 23\% reduction in error on the challenging MultiSent data set compared to state-of-the-art.

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.

Thomas Kipf, Yujia Li, Hanjun Dai et al.

We introduce Compositional Imitation Learning and Execution (CompILE): a framework for learning reusable, variable-length segments of hierarchically-structured behavior from demonstration data. CompILE uses a novel unsupervised, fully-differentiable sequence segmentation module to learn latent encodings of sequential data that can be re-composed and executed to perform new tasks. Once trained, our model generalizes to sequences of longer length and from environment instances not seen during training. We evaluate CompILE in a challenging 2D multi-task environment and a continuous control task, and show that it can find correct task boundaries and event encodings in an unsupervised manner. Latent codes and associated behavior policies discovered by CompILE can be used by a hierarchical agent, where the high-level policy selects actions in the latent code space, and the low-level, task-specific policies are simply the learned decoders. We found that our CompILE-based agent could learn given only sparse rewards, where agents without task-specific policies struggle.

Bo Dai, Hanjun Dai, Arthur Gretton et al.

We investigate penalized maximum log-likelihood estimation for exponential family distributions whose natural parameter resides in a reproducing kernel Hilbert space. Key to our approach is a novel technique, doubly dual embedding, that avoids computation of the partition function. This technique also allows the development of a flexible sampling strategy that amortizes the cost of Monte-Carlo sampling in the inference stage. The resulting estimator can be easily generalized to kernel conditional exponential families. We establish a connection between kernel exponential family estimation and MMD-GANs, revealing a new perspective for understanding GANs. Compared to the score matching based estimators, the proposed method improves both memory and time efficiency while enjoying stronger statistical properties, such as fully capturing smoothness in its statistical convergence rate while the score matching estimator appears to saturate. Finally, we show that the proposed estimator empirically outperforms state-of-the-art

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.

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.

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.

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.

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.

Hanjun Dai, Yichen Wang, Rakshit Trivedi et al.

Recommender systems often use latent features to explain the behaviors of users and capture the properties of items. As users interact with different items over time, user and item features can influence each other, evolve and co-evolve over time. The compatibility of user and item's feature further influence the future interaction between users and items. Recently, point process based models have been proposed in the literature aiming to capture the temporally evolving nature of these latent features. However, these models often make strong parametric assumptions about the evolution process of the user and item latent features, which may not reflect the reality, and has limited power in expressing the complex and nonlinear dynamics underlying these processes. To address these limitations, we propose a novel deep coevolutionary network model (DeepCoevolve), for learning user and item features based on their interaction graph. DeepCoevolve use recurrent neural network (RNN) over evolving networks to define the intensity function in point processes, which allows the model to capture complex mutual influence between users and items, and the feature evolution over time. We also develop an efficient procedure for training the model parameters, and show that the learned models lead to significant improvements in recommendation and activity prediction compared to previous state-of-the-arts parametric models.

Hanjun Dai, Bo Dai, Le Song

Kernel classifiers and regressors designed for structured data, such as sequences, trees and graphs, have significantly advanced a number of interdisciplinary areas such as computational biology and drug design. Typically, kernels are designed beforehand for a data type which either exploit statistics of the structures or make use of probabilistic generative models, and then a discriminative classifier is learned based on the kernels via convex optimization. However, such an elegant two-stage approach also limited kernel methods from scaling up to millions of data points, and exploiting discriminative information to learn feature representations. We propose, structure2vec, an effective and scalable approach for structured data representation based on the idea of embedding latent variable models into feature spaces, and learning such feature spaces using discriminative information. Interestingly, structure2vec extracts features by performing a sequence of function mappings in a way similar to graphical model inference procedures, such as mean field and belief propagation. In applications involving millions of data points, we showed that structure2vec runs 2 times faster, produces models which are $10,000$ times smaller, while at the same time achieving the state-of-the-art predictive performance.

Yao Xie, Ruiyang Song, Hanjun Dai et al.

We present a framework for supervised subspace tracking, when there are two time series $x_t$ and $y_t$, one being the high-dimensional predictors and the other being the response variables and the subspace tracking needs to take into consideration of both sequences. It extends the classic online subspace tracking work which can be viewed as tracking of $x_t$ only. Our online sufficient dimensionality reduction (OSDR) is a meta-algorithm that can be applied to various cases including linear regression, logistic regression, multiple linear regression, multinomial logistic regression, support vector machine, the random dot product model and the multi-scale union-of-subspace model. OSDR reduces data-dimensionality on-the-fly with low-computational complexity and it can also handle missing data and dynamic data. OSDR uses an alternating minimization scheme and updates the subspace via gradient descent on the Grassmannian manifold. The subspace update can be performed efficiently utilizing the fact that the Grassmannian gradient with respect to the subspace in many settings is rank-one (or low-rank in certain cases). The optimization problem for OSDR is non-convex and hard to analyze in general; we provide convergence analysis of OSDR in a simple linear regression setting. The good performance of OSDR compared with the conventional unsupervised subspace tracking are demonstrated via numerical examples on simulated and real data.

Shuang Li, Yao Xie, Hanjun Dai et al.

Detecting the emergence of an abrupt change-point is a classic problem in statistics and machine learning. Kernel-based nonparametric statistics have been used for this task which enjoy fewer assumptions on the distributions than the parametric approach and can handle high-dimensional data. In this paper we focus on the scenario when the amount of background data is large, and propose two related computationally efficient kernel-based statistics for change-point detection, which are inspired by the recently developed $B$-statistics. A novel theoretical result of the paper is the characterization of the tail probability of these statistics using the change-of-measure technique, which focuses on characterizing the tail of the detection statistics rather than obtaining its asymptotic distribution under the null distribution. Such approximations are crucial to control the false alarm rate, which corresponds to the significance level in offline change-point detection and the average-run-length in online change-point detection. Our approximations are shown to be highly accurate. Thus, they provide a convenient way to find detection thresholds for both offline and online cases without the need to resort to the more expensive simulations or bootstrapping. We show that our methods perform well on both synthetic data and real data.

Bo Dai, Niao He, Hanjun Dai et al.

Bayesian methods are appealing in their flexibility in modeling complex data and ability in capturing uncertainty in parameters. However, when Bayes' rule does not result in tractable closed-form, most approximate inference algorithms lack either scalability or rigorous guarantees. To tackle this challenge, we propose a simple yet provable algorithm, \emph{Particle Mirror Descent} (PMD), to iteratively approximate the posterior density. PMD is inspired by stochastic functional mirror descent where one descends in the density space using a small batch of data points at each iteration, and by particle filtering where one uses samples to approximate a function. We prove result of the first kind that, with $m$ particles, PMD provides a posterior density estimator that converges in terms of $KL$-divergence to the true posterior in rate $O(1/\sqrt{m})$. We demonstrate competitive empirical performances of PMD compared to several approximate inference algorithms in mixture models, logistic regression, sparse Gaussian processes and latent Dirichlet allocation on large scale datasets.

Yuyu Zhang, Hanjun Dai, Chang Xu et al.

Click prediction is one of the fundamental problems in sponsored search. Most of existing studies took advantage of machine learning approaches to predict ad click for each event of ad view independently. However, as observed in the real-world sponsored search system, user's behaviors on ads yield high dependency on how the user behaved along with the past time, especially in terms of what queries she submitted, what ads she clicked or ignored, and how long she spent on the landing pages of clicked ads, etc. Inspired by these observations, we introduce a novel framework based on Recurrent Neural Networks (RNN). Compared to traditional methods, this framework directly models the dependency on user's sequential behaviors into the click prediction process through the recurrent structure in RNN. Large scale evaluations on the click-through logs from a commercial search engine demonstrate that our approach can significantly improve the click prediction accuracy, compared to sequence-independent approaches.