Fei Ye

Yiqun Wang, Yuning Shen, Shi Chen et al. · tsinghua

Molecular representation learning plays a crucial role in AI-assisted drug discovery research. Encoding 3D molecular structures through Euclidean neural networks has become the prevailing method in the geometric deep learning community. However, the equivariance constraints and message passing in Euclidean space may limit the network expressive power. In this work, we propose a Harmonic Molecular Representation learning (HMR) framework, which represents a molecule using the Laplace-Beltrami eigenfunctions of its molecular surface. HMR offers a multi-resolution representation of molecular geometric and chemical features on 2D Riemannian manifold. We also introduce a harmonic message passing method to realize efficient spectral message passing over the surface manifold for better molecular encoding. Our proposed method shows comparable predictive power to current models in small molecule property prediction, and outperforms the state-of-the-art deep learning models for ligand-binding protein pocket classification and the rigid protein docking challenge, demonstrating its versatility in molecular representation learning.

Fei Ye, Adrian G. Bors

Learning from non-stationary data streams, also called Task-Free Continual Learning (TFCL) remains challenging due to the absence of explicit task information. Although recently some methods have been proposed for TFCL, they lack theoretical guarantees. Moreover, forgetting analysis during TFCL was not studied theoretically before. This paper develops a new theoretical analysis framework which provides generalization bounds based on the discrepancy distance between the visited samples and the entire information made available for training the model. This analysis gives new insights into the forgetting behaviour in classification tasks. Inspired by this theoretical model, we propose a new approach enabled by the dynamic component expansion mechanism for a mixture model, namely the Online Discrepancy Distance Learning (ODDL). ODDL estimates the discrepancy between the probabilistic representation of the current memory buffer and the already accumulated knowledge and uses it as the expansion signal to ensure a compact network architecture with optimal performance. We then propose a new sample selection approach that selectively stores the most relevant samples into the memory buffer through the discrepancy-based measure, further improving the performance. We perform several TFCL experiments with the proposed methodology, which demonstrate that the proposed approach achieves the state of the art performance.

Fei Ye, Adrian G. Bors

Due to their inference, data representation and reconstruction properties, Variational Autoencoders (VAE) have been successfully used in continual learning classification tasks. However, their ability to generate images with specifications corresponding to the classes and databases learned during Continual Learning (CL) is not well understood and catastrophic forgetting remains a significant challenge. In this paper, we firstly analyze the forgetting behaviour of VAEs by developing a new theoretical framework that formulates CL as a dynamic optimal transport problem. This framework proves approximate bounds to the data likelihood without requiring the task information and explains how the prior knowledge is lost during the training process. We then propose a novel memory buffering approach, namely the Online Cooperative Memorization (OCM) framework, which consists of a Short-Term Memory (STM) that continually stores recent samples to provide future information for the model, and a Long-Term Memory (LTM) aiming to preserve a wide diversity of samples. The proposed OCM transfers certain samples from STM to LTM according to the information diversity selection criterion without requiring any supervised signals. The OCM framework is then combined with a dynamic VAE expansion mixture network for further enhancing its performance.

Fei Ye, Adrian G. Bors

Recently, continual learning (CL) has gained significant interest because it enables deep learning models to acquire new knowledge without forgetting previously learnt information. However, most existing works require knowing the task identities and boundaries, which is not realistic in a real context. In this paper, we address a more challenging and realistic setting in CL, namely the Task-Free Continual Learning (TFCL) in which a model is trained on non-stationary data streams with no explicit task information. To address TFCL, we introduce an evolved mixture model whose network architecture is dynamically expanded to adapt to the data distribution shift. We implement this expansion mechanism by evaluating the probability distance between the knowledge stored in each mixture model component and the current memory buffer using the Hilbert Schmidt Independence Criterion (HSIC). We further introduce two simple dropout mechanisms to selectively remove stored examples in order to avoid memory overload while preserving memory diversity. Empirical results demonstrate that the proposed approach achieves excellent performance.

Fei Ye, Adrian G. Bors

In this article, we provide the appendix for Lifelong Generative Modelling Using Dynamic Expansion Graph Model. This appendix includes additional visual results as well as the numerical results on the challenging datasets. In addition, we also provide detailed proofs for the proposed theoretical analysis framework. The source code can be found in https://github.com/dtuzi123/Expansion-Graph-Model.

Fei Ye, Adrian G. Bors

Variational Autoencoders (VAEs) suffer from degenerated performance, when learning several successive tasks. This is caused by catastrophic forgetting. In order to address the knowledge loss, VAEs are using either Generative Replay (GR) mechanisms or Expanding Network Architectures (ENA). In this paper we study the forgetting behaviour of VAEs using a joint GR and ENA methodology, by deriving an upper bound on the negative marginal log-likelihood. This theoretical analysis provides new insights into how VAEs forget the previously learnt knowledge during lifelong learning. The analysis indicates the best performance achieved when considering model mixtures, under the ENA framework, where there are no restrictions on the number of components. However, an ENA-based approach may require an excessive number of parameters. This motivates us to propose a novel Dynamic Expansion Graph Model (DEGM). DEGM expands its architecture, according to the novelty associated with each new databases, when compared to the information already learnt by the network from previous tasks. DEGM training optimizes knowledge structuring, characterizing the joint probabilistic representations corresponding to the past and more recently learned tasks. We demonstrate that DEGM guarantees optimal performance for each task while also minimizing the required number of parameters. Supplementary materials (SM) and source code are available in https://github.com/dtuzi123/Expansion-Graph-Model.

Fei Ye, Adrian G. Bors

Recent research efforts in lifelong learning propose to grow a mixture of models to adapt to an increasing number of tasks. The proposed methodology shows promising results in overcoming catastrophic forgetting. However, the theory behind these successful models is still not well understood. In this paper, we perform the theoretical analysis for lifelong learning models by deriving the risk bounds based on the discrepancy distance between the probabilistic representation of data generated by the model and that corresponding to the target dataset. Inspired by the theoretical analysis, we introduce a new lifelong learning approach, namely the Lifelong Infinite Mixture (LIMix) model, which can automatically expand its network architectures or choose an appropriate component to adapt its parameters for learning a new task, while preserving its previously learnt information. We propose to incorporate the knowledge by means of Dirichlet processes by using a gating mechanism which computes the dependence between the knowledge learnt previously and stored in each component, and a new set of data. Besides, we train a compact Student model which can accumulate cross-domain representations over time and make quick inferences. The code is available at https://github.com/dtuzi123/Lifelong-infinite-mixture-model.

Fei Ye, Adrian G. Bors

A unique cognitive capability of humans consists in their ability to acquire new knowledge and skills from a sequence of experiences. Meanwhile, artificial intelligence systems are good at learning only the last given task without being able to remember the databases learnt in the past. We propose a novel lifelong learning methodology by employing a Teacher-Student network framework. While the Student module is trained with a new given database, the Teacher module would remind the Student about the information learnt in the past. The Teacher, implemented by a Generative Adversarial Network (GAN), is trained to preserve and replay past knowledge corresponding to the probabilistic representations of previously learn databases. Meanwhile, the Student module is implemented by a Variational Autoencoder (VAE) which infers its latent variable representation from both the output of the Teacher module as well as from the newly available database. Moreover, the Student module is trained to capture both continuous and discrete underlying data representations across different domains. The proposed lifelong learning framework is applied in supervised, semi-supervised and unsupervised training. The code is available~: \url{https://github.com/dtuzi123/Lifelong-Teacher-Student-Network-Learning}

Lingfei Zeng, Fengdi Che, Xuhan Huang et al.

Formal verification is the next frontier for ensuring the correctness of code generated by Large Language Models (LLMs). While methods that co-generate code and formal specifications in formal languages, like Dafny, can, in principle, prove alignment with user intent, progress is bottlenecked by specification quality evaluation. Current benchmarks rely on matching against ground-truth specifications, a manual and expertise-intensive process that has limited existing datasets to a few hundred simple problems and also suffers from a reliability issue. To address this, we introduce VeriEquivBench, a new benchmark with $2,389$ complex algorithmic problems that probe the limitations of current models in both code generation and formal reasoning. Our evaluation framework replaces ground-truth matching with a formally grounded metric, the equivalence score, and rigorously verifies the quality of generated specifications and code. Our results show that generating formally verifiable code remains a profound challenge for state-of-the-art LLMs. This underscores both the difficulty of the task and the need for benchmarks like VeriEquivBench to drive progress toward scalable and reliable coding agents.

Runqing Wu, Kaihui Huang, Hanyi Zhang et al.

Continual Learning (CL) epitomizes an advanced training paradigm wherein prior data samples remain inaccessible during the acquisition of new tasks. Numerous investigations have delved into leveraging a pre-trained Vision Transformer (ViT) to enhance model efficacy in continual learning. Nonetheless, these approaches typically utilize a singular, static backbone, which inadequately adapts to novel tasks, particularly when engaging with diverse data domains, due to a substantial number of inactive parameters. This paper addresses this limitation by introducing an innovative Self-Controlled Dynamic Expansion Model (SCDEM), which orchestrates multiple distinct trainable pre-trained ViT backbones to furnish diverse and semantically enriched representations. Specifically, by employing the multi-backbone architecture as a shared module, the proposed SCDEM dynamically generates a new expert with minimal parameters to accommodate a new task. A novel Collaborative Optimization Mechanism (COM) is introduced to synergistically optimize multiple backbones by harnessing prediction signals from historical experts, thereby facilitating new task learning without erasing previously acquired knowledge. Additionally, a novel Feature Distribution Consistency (FDC) approach is proposed to align semantic similarity between previously and currently learned representations through an optimal transport distance-based mechanism, effectively mitigating negative knowledge transfer effects. Furthermore, to alleviate over-regularization challenges, this paper presents a novel Dynamic Layer-Wise Feature Attention Mechanism (DLWFAM) to autonomously determine the penalization intensity on each trainable representation layer. An extensive series of experiments have been conducted to evaluate the proposed methodology's efficacy, with empirical results corroborating that the approach attains state-of-the-art performance.

Fei Ye, Adrian G. Bors

In this paper, we propose a new continuously learning generative model, called the Lifelong Twin Generative Adversarial Networks (LT-GANs). LT-GANs learns a sequence of tasks from several databases and its architecture consists of three components: two identical generators, namely the Teacher and Assistant, and one Discriminator. In order to allow for the LT-GANs to learn new concepts without forgetting, we introduce a new lifelong training approach, namely Lifelong Adversarial Knowledge Distillation (LAKD), which encourages the Teacher and Assistant to alternately teach each other, while learning a new database. This training approach favours transferring knowledge from a more knowledgeable player to another player which knows less information about a previously given task.

Fei Ye, Adrian G. Bors

Learning disentangled and interpretable representations is an important step towards accomplishing comprehensive data representations on the manifold. In this paper, we propose a novel representation learning algorithm which combines the inference abilities of Variational Autoencoders (VAE) with the generalization capability of Generative Adversarial Networks (GAN). The proposed model, called InfoVAEGAN, consists of three networks~: Encoder, Generator and Discriminator. InfoVAEGAN aims to jointly learn discrete and continuous interpretable representations in an unsupervised manner by using two different data-free log-likelihood functions onto the variables sampled from the generator's distribution. We propose a two-stage algorithm for optimizing the inference network separately from the generator training. Moreover, we enforce the learning of interpretable representations through the maximization of the mutual information between the existing latent variables and those created through generative and inference processes.

Fei Ye, Adrian G. Bors

In this paper, we propose an end-to-end lifelong learning mixture of experts. Each expert is implemented by a Variational Autoencoder (VAE). The experts in the mixture system are jointly trained by maximizing a mixture of individual component evidence lower bounds (MELBO) on the log-likelihood of the given training samples. The mixing coefficients in the mixture, control the contributions of each expert in the goal representation. These are sampled from a Dirichlet distribution whose parameters are determined through non-parametric estimation during lifelong learning. The model can learn new tasks fast when these are similar to those previously learnt. The proposed Lifelong mixture of VAE (L-MVAE) expands its architecture with new components when learning a completely new task. After the training, our model can automatically determine the relevant expert to be used when fed with new data samples. This mechanism benefits both the memory efficiency and the required computational cost as only one expert is used during the inference. The L-MVAE inference model is able to perform interpolation in the joint latent space across the data domains associated with different tasks and is shown to be efficient for disentangled learning representation.

Fei Ye, Shen Zhang, Pin Wang et al.

In this survey, we systematically summarize the current literature on studies that apply reinforcement learning (RL) to the motion planning and control of autonomous vehicles. Many existing contributions can be attributed to the pipeline approach, which consists of many hand-crafted modules, each with a functionality selected for the ease of human interpretation. However, this approach does not automatically guarantee maximal performance due to the lack of a system-level optimization. Therefore, this paper also presents a growing trend of work that falls into the end-to-end approach, which typically offers better performance and smaller system scales. However, their performance also suffers from the lack of expert data and generalization issues. Finally, the remaining challenges applying deep RL algorithms on autonomous driving are summarized, and future research directions are also presented to tackle these challenges.

Chaoqin Huang, Fei Ye, Peisen Zhao et al.

This paper explores semi-supervised anomaly detection, a more practical setting for anomaly detection where a small additional set of labeled samples are provided. We propose a new KL-divergence based objective function for semi-supervised anomaly detection, and show that two factors: the mutual information between the data and latent representations, and the entropy of latent representations, constitute an integral objective function for anomaly detection. To resolve the contradiction in simultaneously optimizing the two factors, we propose a novel encoder-decoder-encoder structure, with the first encoder focusing on optimizing the mutual information and the second encoder focusing on optimizing the entropy. The two encoders are enforced to share similar encoding with a consistent constraint on their latent representations. Extensive experiments have revealed that the proposed method significantly outperforms several state-of-the-arts on multiple benchmark datasets, including medical diagnosis and several classic anomaly detection benchmarks.

Fei Ye, Huangjie Zheng, Chaoqin Huang et al.

Surrogate task based methods have recently shown great promise for unsupervised image anomaly detection. However, there is no guarantee that the surrogate tasks share the consistent optimization direction with anomaly detection. In this paper, we return to a direct objective function for anomaly detection with information theory, which maximizes the distance between normal and anomalous data in terms of the joint distribution of images and their representation. Unfortunately, this objective function is not directly optimizable under the unsupervised setting where no anomalous data is provided during training. Through mathematical analysis of the above objective function, we manage to decompose it into four components. In order to optimize in an unsupervised fashion, we show that, under the assumption that distribution of the normal and anomalous data are separable in the latent space, its lower bound can be considered as a function which weights the trade-off between mutual information and entropy. This objective function is able to explain why the surrogate task based methods are effective for anomaly detection and further point out the potential direction of improvement. Based on this object function we introduce a novel information theoretic framework for unsupervised image anomaly detection. Extensive experiments have demonstrated that the proposed framework significantly outperforms several state-of-the-arts on multiple benchmark data sets.

Fei Ye, Adrian G. Bors

The problem of catastrophic forgetting occurs in deep learning models trained on multiple databases in a sequential manner. Recently, generative replay mechanisms (GRM), have been proposed to reproduce previously learned knowledge aiming to reduce the forgetting. However, such approaches lack an appropriate inference model and therefore can not provide latent representations of data. In this paper, we propose a novel lifelong learning approach, namely the Lifelong VAEGAN (L-VAEGAN), which not only induces a powerful generative replay network but also learns meaningful latent representations, benefiting representation learning. L-VAEGAN can allow to automatically embed the information associated with different domains into several clusters in the latent space, while also capturing semantically meaningful shared latent variables, across different data domains. The proposed model supports many downstream tasks that traditional generative replay methods can not, including interpolation and inference across different data domains.

Chaoqin Huang, Fei Ye, Jinkun Cao et al.

With the recent advances in deep neural networks, anomaly detection in multimedia has received much attention in the computer vision community. While reconstruction-based methods have recently shown great promise for anomaly detection, the information equivalence among input and supervision for reconstruction tasks can not effectively force the network to learn semantic feature embeddings. We here propose to break this equivalence by erasing selected attributes from the original data and reformulate it as a restoration task, where the normal and the anomalous data are expected to be distinguishable based on restoration errors. Through forcing the network to restore the original image, the semantic feature embeddings related to the erased attributes are learned by the network. During testing phases, because anomalous data are restored with the attribute learned from the normal data, the restoration error is expected to be large. Extensive experiments have demonstrated that the proposed method significantly outperforms several state-of-the-arts on multiple benchmark datasets, especially on ImageNet, increasing the AUROC of the top-performing baseline by 10.1%. We also evaluate our method on a real-world anomaly detection dataset MVTec AD and a video anomaly detection dataset ShanghaiTech.

Haiyang Wang, Yong Tang, Ziyang Jia et al.

Recent researches have shown that deep forest ensemble achieves a considerable increase in classification accuracy compared with the general ensemble learning methods, especially when the training set is small. In this paper, we take advantage of deep forest ensemble and introduce the Dense Adaptive Cascade Forest (daForest). Our model has a better performance than the original Cascade Forest with three major features: first, we apply SAMME.R boosting algorithm to improve the performance of the model. It guarantees the improvement as the number of layers increases. Second, our model connects each layer to the subsequent ones in a feed-forward fashion, which enhances the capability of the model to resist performance degeneration. Third, we add a hyper-parameters optimization layer before the first classification layer, making our model spend less time to set up and find the optimal hyper-parameters. Experimental results show that daForest performs significantly well, and in some cases, even outperforms neural networks and achieves state-of-the-art results.