Tian Han

Jiali Cui, Ying Nian Wu, Tian Han

This paper studies the fundamental problem of learning multi-layer generator models. The multi-layer generator model builds multiple layers of latent variables as a prior model on top of the generator, which benefits learning complex data distribution and hierarchical representations. However, such a prior model usually focuses on modeling inter-layer relations between latent variables by assuming non-informative (conditional) Gaussian distributions, which can be limited in model expressivity. To tackle this issue and learn more expressive prior models, we propose an energy-based model (EBM) on the joint latent space over all layers of latent variables with the multi-layer generator as its backbone. Such joint latent space EBM prior model captures the intra-layer contextual relations at each layer through layer-wise energy terms, and latent variables across different layers are jointly corrected. We develop a joint training scheme via maximum likelihood estimation (MLE), which involves Markov Chain Monte Carlo (MCMC) sampling for both prior and posterior distributions of the latent variables from different layers. To ensure efficient inference and learning, we further propose a variational training scheme where an inference model is used to amortize the costly posterior MCMC sampling. Our experiments demonstrate that the learned model can be expressive in generating high-quality images and capturing hierarchical features for better outlier detection.

Deqian Kong, Bo Pang, Tian Han et al.

Generation of molecules with desired chemical and biological properties such as high drug-likeness, high binding affinity to target proteins, is critical for drug discovery. In this paper, we propose a probabilistic generative model to capture the joint distribution of molecules and their properties. Our model assumes an energy-based model (EBM) in the latent space. Conditional on the latent vector, the molecule and its properties are modeled by a molecule generation model and a property regression model respectively. To search for molecules with desired properties, we propose a sampling with gradual distribution shifting (SGDS) algorithm, so that after learning the model initially on the training data of existing molecules and their properties, the proposed algorithm gradually shifts the model distribution towards the region supported by molecules with desired values of properties. Our experiments show that our method achieves very strong performances on various molecule design tasks.

Zhisheng Xiao, Tian Han

This paper studies the fundamental problem of learning energy-based model (EBM) in the latent space of the generator model. Learning such prior model typically requires running costly Markov Chain Monte Carlo (MCMC). Instead, we propose to use noise contrastive estimation (NCE) to discriminatively learn the EBM through density ratio estimation between the latent prior density and latent posterior density. However, the NCE typically fails to accurately estimate such density ratio given large gap between two densities. To effectively tackle this issue and learn more expressive prior models, we develop the adaptive multi-stage density ratio estimation which breaks the estimation into multiple stages and learn different stages of density ratio sequentially and adaptively. The latent prior model can be gradually learned using ratio estimated in previous stage so that the final latent space EBM prior can be naturally formed by product of ratios in different stages. The proposed method enables informative and much sharper prior than existing baselines, and can be trained efficiently. Our experiments demonstrate strong performances in image generation and reconstruction as well as anomaly detection.

Hanao Li, Tian Han

Sparsity is a desirable attribute. It can lead to more efficient and more effective representations compared to the dense model. Meanwhile, learning sparse latent representations has been a challenging problem in the field of computer vision and machine learning due to its complexity. In this paper, we present a new unsupervised learning method to enforce sparsity on the latent space for the generator model with a gradually sparsified spike and slab distribution as our prior. Our model consists of only one top-down generator network that maps the latent variable to the observed data. Latent variables can be inferred following generator posterior direction using non-persistent gradient based method. Spike and Slab regularization in the inference step can push non-informative latent dimensions towards zero to induce sparsity. Extensive experiments show the model can preserve majority of the information from original images with sparse representations while demonstrating improved results compared to other existing methods. We observe that our model can learn disentangled semantics and increase explainability of the latent codes while boosting the robustness in the task of classification and denoising.

Jiali Cui, Ying Nian Wu, Tian Han

This paper studies the fundamental problem of multi-layer generator models in learning hierarchical representations. The multi-layer generator model that consists of multiple layers of latent variables organized in a top-down architecture tends to learn multiple levels of data abstraction. However, such multi-layer latent variables are typically parameterized to be Gaussian, which can be less informative in capturing complex abstractions, resulting in limited success in hierarchical representation learning. On the other hand, the energy-based (EBM) prior is known to be expressive in capturing the data regularities, but it often lacks the hierarchical structure to capture different levels of hierarchical representations. In this paper, we propose a joint latent space EBM prior model with multi-layer latent variables for effective hierarchical representation learning. We develop a variational joint learning scheme that seamlessly integrates an inference model for efficient inference. Our experiments demonstrate that the proposed joint EBM prior is effective and expressive in capturing hierarchical representations and modelling data distribution.

Xu Cheng, Lei Cheng, Zhaoran Peng et al.

This paper aims to explain how a deep neural network (DNN) gradually extracts new knowledge and forgets noisy features through layers in forward propagation. Up to now, although the definition of knowledge encoded by the DNN has not reached a consensus, Previous studies have derived a series of mathematical evidence to take interactions as symbolic primitive inference patterns encoded by a DNN. We extend the definition of interactions and, for the first time, extract interactions encoded by intermediate layers. We quantify and track the newly emerged interactions and the forgotten interactions in each layer during the forward propagation, which shed new light on the learning behavior of DNNs. The layer-wise change of interactions also reveals the change of the generalization capacity and instability of feature representations of a DNN.

Shiyu Yuan, Jiali Cui, Hanao Li et al.

Multimodal generative models have recently gained significant attention for their ability to learn representations across various modalities, enhancing joint and cross-generation coherence. However, most existing works use standard Gaussian or Laplacian distributions as priors, which may struggle to capture the diverse information inherent in multiple data types due to their unimodal and less informative nature. Energy-based models (EBMs), known for their expressiveness and flexibility across various tasks, have yet to be thoroughly explored in the context of multimodal generative models. In this paper, we propose a novel framework that integrates the multimodal latent generative model with the EBM. Both models can be trained jointly through a variational scheme. This approach results in a more expressive and informative prior, better-capturing of information across multiple modalities. Our experiments validate the proposed model, demonstrating its superior generation coherence.

Shiyu Yuan, Carlo Lipizzi, Tian Han

Multimodal generative models are crucial for various applications. We propose an approach that combines an expressive energy-based model (EBM) prior with Markov Chain Monte Carlo (MCMC) inference in the latent space for multimodal generation. The EBM prior acts as an informative guide, while MCMC inference, specifically through short-run Langevin dynamics, brings the posterior distribution closer to its true form. This method not only provides an expressive prior to better capture the complexity of multimodality but also improves the learning of shared latent variables for more coherent generation across modalities. Our proposed method is supported by empirical experiments, underscoring the effectiveness of our EBM prior with MCMC inference in enhancing cross-modal and joint generative tasks in multimodal contexts.

Yizhou Zhao, Liang Qiu, Pan Lu et al.

Current pre-training methods in computer vision focus on natural images in the daily-life context. However, abstract diagrams such as icons and symbols are common and important in the real world. This work is inspired by Tangram, a game that requires replicating an abstract pattern from seven dissected shapes. By recording human experience in solving tangram puzzles, we present the Tangram dataset and show that a pre-trained neural model on the Tangram helps solve some mini visual tasks based on low-resolution vision. Extensive experiments demonstrate that our proposed method generates intelligent solutions for aesthetic tasks such as folding clothes and evaluating room layouts. The pre-trained feature extractor can facilitate the convergence of few-shot learning tasks on human handwriting and improve the accuracy in identifying icons by their contours. The Tangram dataset is available at https://github.com/yizhouzhao/Tangram.

Jiali Cui, Tian Han

This paper studies the fundamental learning problem of the energy-based model (EBM). Learning the EBM can be achieved using the maximum likelihood estimation (MLE), which typically involves the Markov Chain Monte Carlo (MCMC) sampling, such as the Langevin dynamics. However, the noise-initialized Langevin dynamics can be challenging in practice and hard to mix. This motivates the exploration of joint training with the generator model where the generator model serves as a complementary model to bypass MCMC sampling. However, such a method can be less accurate than the MCMC and result in biased EBM learning. While the generator can also serve as an initializer model for better MCMC sampling, its learning can be biased since it only matches the EBM and has no access to empirical training examples. Such biased generator learning may limit the potential of learning the EBM. To address this issue, we present a joint learning framework that interweaves the maximum likelihood learning algorithm for both the EBM and the complementary generator model. In particular, the generator model is learned by MLE to match both the EBM and the empirical data distribution, making it a more informative initializer for MCMC sampling of EBM. Learning generator with observed examples typically requires inference of the generator posterior. To ensure accurate and efficient inference, we adopt the MCMC posterior sampling and introduce a complementary inference model to initialize such latent MCMC sampling. We show that three separate models can be seamlessly integrated into our joint framework through two (dual-) MCMC teaching, enabling effective and efficient EBM learning.

Cong Geng, Tian Han, Peng-Tao Jiang et al.

Generative models have shown strong generation ability while efficient likelihood estimation is less explored. Energy-based models~(EBMs) define a flexible energy function to parameterize unnormalized densities efficiently but are notorious for being difficult to train. Adversarial EBMs introduce a generator to form a minimax training game to avoid expensive MCMC sampling used in traditional EBMs, but a noticeable gap between adversarial EBMs and other strong generative models still exists. Inspired by diffusion-based models, we embedded EBMs into each denoising step to split a long-generated process into several smaller steps. Besides, we employ a symmetric Jeffrey divergence and introduce a variational posterior distribution for the generator's training to address the main challenges that exist in adversarial EBMs. Our experiments show significant improvement in generation compared to existing adversarial EBMs, while also providing a useful energy function for efficient density estimation.

Jiali Cui, Tian Han

This work studies the learning problem of the energy-based prior model and the multi-layer generator model. The multi-layer generator model, which contains multiple layers of latent variables organized in a top-down hierarchical structure, typically assumes the Gaussian prior model. Such a prior model can be limited in modelling expressivity, which results in a gap between the generator posterior and the prior model, known as the prior hole problem. Recent works have explored learning the energy-based (EBM) prior model as a second-stage, complementary model to bridge the gap. However, the EBM defined on a multi-layer latent space can be highly multi-modal, which makes sampling from such marginal EBM prior challenging in practice, resulting in ineffectively learned EBM. To tackle the challenge, we propose to leverage the diffusion probabilistic scheme to mitigate the burden of EBM sampling and thus facilitate EBM learning. Our extensive experiments demonstrate a superior performance of our diffusion-learned EBM prior on various challenging tasks.

Wuxinlin Cheng, Yupeng Cao, Jinwen Wu et al.

Recent strides in pretrained transformer-based language models have propelled state-of-the-art performance in numerous NLP tasks. Yet, as these models grow in size and deployment, their robustness under input perturbations becomes an increasingly urgent question. Existing robustness methods often diverge between small-parameter and large-scale models (LLMs), and they typically rely on labor-intensive, sample-specific adversarial designs. In this paper, we propose a unified, local (sample-level) robustness framework (SALMAN) that evaluates model stability without modifying internal parameters or resorting to complex perturbation heuristics. Central to our approach is a novel Distance Mapping Distortion (DMD) measure, which ranks each sample's susceptibility by comparing input-to-output distance mappings in a near-linear complexity manner. By demonstrating significant gains in attack efficiency and robust training, we position our framework as a practical, model-agnostic tool for advancing the reliability of transformer-based NLP systems.

Chang Lu, Tian Han, Yue Ning

With the wide application of electronic health records (EHR) in healthcare facilities, health event prediction with deep learning has gained more and more attention. A common feature of EHR data used for deep-learning-based predictions is historical diagnoses. Existing work mainly regards a diagnosis as an independent disease and does not consider clinical relations among diseases in a visit. Many machine learning approaches assume disease representations are static in different visits of a patient. However, in real practice, multiple diseases that are frequently diagnosed at the same time reflect hidden patterns that are conducive to prognosis. Moreover, the development of a disease is not static since some diseases can emerge or disappear and show various symptoms in different visits of a patient. To effectively utilize this combinational disease information and explore the dynamics of diseases, we propose a novel context-aware learning framework using transition functions on dynamic disease graphs. Specifically, we construct a global disease co-occurrence graph with multiple node properties for disease combinations. We design dynamic subgraphs for each patient's visit to leverage global and local contexts. We further define three diagnosis roles in each visit based on the variation of node properties to model disease transition processes. Experimental results on two real-world EHR datasets show that the proposed model outperforms state of the art in predicting health events.

Quanshi Zhang, Tian Han, Lixin Fan et al.

This is the Proceedings of ICML 2021 Workshop on Theoretic Foundation, Criticism, and Application Trend of Explainable AI. Deep neural networks (DNNs) have undoubtedly brought great success to a wide range of applications in computer vision, computational linguistics, and AI. However, foundational principles underlying the DNNs' success and their resilience to adversarial attacks are still largely missing. Interpreting and theorizing the internal mechanisms of DNNs becomes a compelling yet controversial topic. This workshop pays a special interest in theoretic foundations, limitations, and new application trends in the scope of XAI. These issues reflect new bottlenecks in the future development of XAI.

Feng Shi, Chonghan Lee, Liang Qiu et al.

The cognitive system for human action and behavior has evolved into a deep learning regime, and especially the advent of Graph Convolution Networks has transformed the field in recent years. However, previous works have mainly focused on over-parameterized and complex models based on dense graph convolution networks, resulting in low efficiency in training and inference. Meanwhile, the Transformer architecture-based model has not yet been well explored for cognitive application in human action and behavior estimation. This work proposes a novel skeleton-based human action recognition model with sparse attention on the spatial dimension and segmented linear attention on the temporal dimension of data. Our model can also process the variable length of video clips grouped as a single batch. Experiments show that our model can achieve comparable performance while utilizing much less trainable parameters and achieve high speed in training and inference. Experiments show that our model achieves 4~18x speedup and 1/7~1/15 model size compared with the baseline models at competitive accuracy.

Bo Pang, Erik Nijkamp, Tian Han et al.

Latent variable models for text, when trained successfully, accurately model the data distribution and capture global semantic and syntactic features of sentences. The prominent approach to train such models is variational autoencoders (VAE). It is nevertheless challenging to train and often results in a trivial local optimum where the latent variable is ignored and its posterior collapses into the prior, an issue known as posterior collapse. Various techniques have been proposed to mitigate this issue. Most of them focus on improving the inference model to yield latent codes of higher quality. The present work proposes a short run dynamics for inference. It is initialized from the prior distribution of the latent variable and then runs a small number (e.g., 20) of Langevin dynamics steps guided by its posterior distribution. The major advantage of our method is that it does not require a separate inference model or assume simple geometry of the posterior distribution, thus rendering an automatic, natural and flexible inference engine. We show that the models trained with short run dynamics more accurately model the data, compared to strong language model and VAE baselines, and exhibit no sign of posterior collapse. Analyses of the latent space show that interpolation in the latent space is able to generate coherent sentences with smooth transition and demonstrate improved classification over strong baselines with latent features from unsupervised pretraining. These results together expose a well-structured latent space of our generative model.

Bo Pang, Erik Nijkamp, Jiali Cui et al.

This paper proposes a latent space energy-based prior model for semi-supervised learning. The model stands on a generator network that maps a latent vector to the observed example. The energy term of the prior model couples the latent vector and a symbolic one-hot vector, so that classification can be based on the latent vector inferred from the observed example. In our learning method, the symbol-vector coupling, the generator network and the inference network are learned jointly. Our method is applicable to semi-supervised learning in various data domains such as image, text, and tabular data. Our experiments demonstrate that our method performs well on semi-supervised learning tasks.

Bo Pang, Tian Han, Ying Nian Wu

Deep generative models have recently been applied to molecule design. If the molecules are encoded in linear SMILES strings, modeling becomes convenient. However, models relying on string representations tend to generate invalid samples and duplicates. Prior work addressed these issues by building models on chemically-valid fragments or explicitly enforcing chemical rules in the generation process. We argue that an expressive model is sufficient to implicitly and automatically learn the complicated chemical rules from the data, even if molecules are encoded in simple character-level SMILES strings. We propose to learn latent space energy-based prior model with SMILES representation for molecule modeling. Our experiments show that our method is able to generate molecules with validity and uniqueness competitive with state-of-the-art models. Interestingly, generated molecules have structural and chemical features whose distributions almost perfectly match those of the real molecules.

Bo Pang, Tian Han, Erik Nijkamp et al.

We propose to learn energy-based model (EBM) in the latent space of a generator model, so that the EBM serves as a prior model that stands on the top-down network of the generator model. Both the latent space EBM and the top-down network can be learned jointly by maximum likelihood, which involves short-run MCMC sampling from both the prior and posterior distributions of the latent vector. Due to the low dimensionality of the latent space and the expressiveness of the top-down network, a simple EBM in latent space can capture regularities in the data effectively, and MCMC sampling in latent space is efficient and mixes well. We show that the learned model exhibits strong performances in terms of image and text generation and anomaly detection. The one-page code can be found in supplementary materials.

Tian Han, Erik Nijkamp, Linqi Zhou et al.

This paper proposes a joint training method to learn both the variational auto-encoder (VAE) and the latent energy-based model (EBM). The joint training of VAE and latent EBM are based on an objective function that consists of three Kullback-Leibler divergences between three joint distributions on the latent vector and the image, and the objective function is of an elegant symmetric and anti-symmetric form of divergence triangle that seamlessly integrates variational and adversarial learning. In this joint training scheme, the latent EBM serves as a critic of the generator model, while the generator model and the inference model in VAE serve as the approximate synthesis sampler and inference sampler of the latent EBM. Our experiments show that the joint training greatly improves the synthesis quality of the VAE. It also enables learning of an energy function that is capable of detecting out of sample examples for anomaly detection.

Erik Nijkamp, Bo Pang, Tian Han et al.

This paper studies the fundamental problem of learning deep generative models that consist of multiple layers of latent variables organized in top-down architectures. Such models have high expressivity and allow for learning hierarchical representations. Learning such a generative model requires inferring the latent variables for each training example based on the posterior distribution of these latent variables. The inference typically requires Markov chain Monte Caro (MCMC) that can be time consuming. In this paper, we propose to use noise initialized non-persistent short run MCMC, such as finite step Langevin dynamics initialized from the prior distribution of the latent variables, as an approximate inference engine, where the step size of the Langevin dynamics is variationally optimized by minimizing the Kullback-Leibler divergence between the distribution produced by the short run MCMC and the posterior distribution. Our experiments show that the proposed method outperforms variational auto-encoder (VAE) in terms of reconstruction error and synthesis quality. The advantage of the proposed method is that it is simple and automatic without the need to design an inference model.

Dandan Zhu, Tian Han, Linqi Zhou et al.

This paper addresses the problem of unsupervised clustering which remains one of the most fundamental challenges in machine learning and artificial intelligence. We propose the clustered generator model for clustering which contains both continuous and discrete latent variables. Discrete latent variables model the cluster label while the continuous ones model variations within each cluster. The learning of the model proceeds in a unified probabilistic framework and incorporates the unsupervised clustering as an inner step without the need for an extra inference model as in existing variational-based models. The latent variables learned serve as both observed data embedding or latent representation for data distribution. Our experiments show that the proposed model can achieve competitive unsupervised clustering accuracy and can learn disentangled latent representations to generate realistic samples. In addition, the model can be naturally extended to per-pixel unsupervised clustering which remains largely unexplored.

Erik Nijkamp, Mitch Hill, Tian Han et al.

This study investigates the effects of Markov chain Monte Carlo (MCMC) sampling in unsupervised Maximum Likelihood (ML) learning. Our attention is restricted to the family of unnormalized probability densities for which the negative log density (or energy function) is a ConvNet. We find that many of the techniques used to stabilize training in previous studies are not necessary. ML learning with a ConvNet potential requires only a few hyper-parameters and no regularization. Using this minimal framework, we identify a variety of ML learning outcomes that depend solely on the implementation of MCMC sampling. On one hand, we show that it is easy to train an energy-based model which can sample realistic images with short-run Langevin. ML can be effective and stable even when MCMC samples have much higher energy than true steady-state samples throughout training. Based on this insight, we introduce an ML method with purely noise-initialized MCMC, high-quality short-run synthesis, and the same budget as ML with informative MCMC initialization such as CD or PCD. Unlike previous models, our energy model can obtain realistic high-diversity samples from a noise signal after training. On the other hand, ConvNet potentials learned with non-convergent MCMC do not have a valid steady-state and cannot be considered approximate unnormalized densities of the training data because long-run MCMC samples differ greatly from observed images. We show that it is much harder to train a ConvNet potential to learn a steady-state over realistic images. To our knowledge, long-run MCMC samples of all previous models lose the realism of short-run samples. With correct tuning of Langevin noise, we train the first ConvNet potentials for which long-run and steady-state MCMC samples are realistic images.

Tian Han, Erik Nijkamp, Xiaolin Fang et al.

This paper proposes the divergence triangle as a framework for joint training of generator model, energy-based model and inference model. The divergence triangle is a compact and symmetric (anti-symmetric) objective function that seamlessly integrates variational learning, adversarial learning, wake-sleep algorithm, and contrastive divergence in a unified probabilistic formulation. This unification makes the processes of sampling, inference, energy evaluation readily available without the need for costly Markov chain Monte Carlo methods. Our experiments demonstrate that the divergence triangle is capable of learning (1) an energy-based model with well-formed energy landscape, (2) direct sampling in the form of a generator network, and (3) feed-forward inference that faithfully reconstructs observed as well as synthesized data. The divergence triangle is a robust training method that can learn from incomplete data.

Ying Nian Wu, Ruiqi Gao, Tian Han et al.

The pattern theory of Grenander is a mathematical framework where patterns are represented by probability models on random variables of algebraic structures. In this paper, we review three families of probability models, namely, the discriminative models, the descriptive models, and the generative models. A discriminative model is in the form of a classifier. It specifies the conditional probability of the class label given the input signal. A descriptive model specifies the probability distribution of the signal, based on an energy function defined on the signal. A generative model assumes that the signal is generated by some latent variables via a transformation. We shall review these models within a common framework and explore their connections. We shall also review the recent developments that take advantage of the high approximation capacities of deep neural networks.

Xianglei Xing, Ruiqi Gao, Tian Han et al.

We present a deformable generator model to disentangle the appearance and geometric information for both image and video data in a purely unsupervised manner. The appearance generator network models the information related to appearance, including color, illumination, identity or category, while the geometric generator performs geometric warping, such as rotation and stretching, through generating deformation field which is used to warp the generated appearance to obtain the final image or video sequences. Two generators take independent latent vectors as input to disentangle the appearance and geometric information from image or video sequences. For video data, a nonlinear transition model is introduced to both the appearance and geometric generators to capture the dynamics over time. The proposed scheme is general and can be easily integrated into different generative models. An extensive set of qualitative and quantitative experiments shows that the appearance and geometric information can be well disentangled, and the learned geometric generator can be conveniently transferred to other image datasets to facilitate knowledge transfer tasks.

Tian Han, Jiawen Wu, Ying Nian Wu

A recent Cell paper [Chang and Tsao, 2017] reports an interesting discovery. For the face stimuli generated by a pre-trained active appearance model (AAM), the responses of neurons in the areas of the primate brain that are responsible for face recognition exhibit strong linear relationship with the shape variables and appearance variables of the AAM that generates the face stimuli. In this paper, we show that this behavior can be replicated by a deep generative model called the generator network, which assumes that the observed signals are generated by latent random variables via a top-down convolutional neural network. Specifically, we learn the generator network from the face images generated by a pre-trained AAM model using variational auto-encoder, and we show that the inferred latent variables of the learned generator network have strong linear relationship with the shape and appearance variables of the AAM model that generates the face images. Unlike the AAM model that has an explicit shape model where the shape variables generate the control points or landmarks, the generator network has no such shape model and shape variables. Yet the generator network can learn the shape knowledge in the sense that some of the latent variables of the learned generator network capture the shape variations in the face images generated by AAM.

Tian Han, Yang Lu, Song-Chun Zhu et al.

This paper proposes an alternating back-propagation algorithm for learning the generator network model. The model is a non-linear generalization of factor analysis. In this model, the mapping from the continuous latent factors to the observed signal is parametrized by a convolutional neural network. The alternating back-propagation algorithm iterates the following two steps: (1) Inferential back-propagation, which infers the latent factors by Langevin dynamics or gradient descent. (2) Learning back-propagation, which updates the parameters given the inferred latent factors by gradient descent. The gradient computations in both steps are powered by back-propagation, and they share most of their code in common. We show that the alternating back-propagation algorithm can learn realistic generator models of natural images, video sequences, and sounds. Moreover, it can also be used to learn from incomplete or indirect training data.