Hankook Lee

Sukmin Yun, Hankook Lee, Jaehyung Kim et al.

Recent self-supervised learning (SSL) methods have shown impressive results in learning visual representations from unlabeled images. This paper aims to improve their performance further by utilizing the architectural advantages of the underlying neural network, as the current state-of-the-art visual pretext tasks for SSL do not enjoy the benefit, i.e., they are architecture-agnostic. In particular, we focus on Vision Transformers (ViTs), which have gained much attention recently as a better architectural choice, often outperforming convolutional networks for various visual tasks. The unique characteristic of ViT is that it takes a sequence of disjoint patches from an image and processes patch-level representations internally. Inspired by this, we design a simple yet effective visual pretext task, coined SelfPatch, for learning better patch-level representations. To be specific, we enforce invariance against each patch and its neighbors, i.e., each patch treats similar neighboring patches as positive samples. Consequently, training ViTs with SelfPatch learns more semantically meaningful relations among patches (without using human-annotated labels), which can be beneficial, in particular, to downstream tasks of a dense prediction type. Despite its simplicity, we demonstrate that it can significantly improve the performance of existing SSL methods for various visual tasks, including object detection and semantic segmentation. Specifically, SelfPatch significantly improves the recent self-supervised ViT, DINO, by achieving +1.3 AP on COCO object detection, +1.2 AP on COCO instance segmentation, and +2.9 mIoU on ADE20K semantic segmentation.

Huiwon Jang, Hankook Lee, Jinwoo Shin

Unsupervised meta-learning aims to learn generalizable knowledge across a distribution of tasks constructed from unlabeled data. Here, the main challenge is how to construct diverse tasks for meta-learning without label information; recent works have proposed to create, e.g., pseudo-labeling via pretrained representations or creating synthetic samples via generative models. However, such a task construction strategy is fundamentally limited due to heavy reliance on the immutable pseudo-labels during meta-learning and the quality of the representations or the generated samples. To overcome the limitations, we propose a simple yet effective unsupervised meta-learning framework, coined Pseudo-supervised Contrast (PsCo), for few-shot classification. We are inspired by the recent self-supervised learning literature; PsCo utilizes a momentum network and a queue of previous batches to improve pseudo-labeling and construct diverse tasks in a progressive manner. Our extensive experiments demonstrate that PsCo outperforms existing unsupervised meta-learning methods under various in-domain and cross-domain few-shot classification benchmarks. We also validate that PsCo is easily scalable to a large-scale benchmark, while recent prior-art meta-schemes are not.

Sungjun Cho, Seunghyuk Cho, Sungwoo Park et al.

Real-world graphs naturally exhibit hierarchical or cyclical structures that are unfit for the typical Euclidean space. While there exist graph neural networks that leverage hyperbolic or spherical spaces to learn representations that embed such structures more accurately, these methods are confined under the message-passing paradigm, making the models vulnerable against side-effects such as oversmoothing and oversquashing. More recent work have proposed global attention-based graph Transformers that can easily model long-range interactions, but their extensions towards non-Euclidean geometry are yet unexplored. To bridge this gap, we propose Fully Product-Stereographic Transformer, a generalization of Transformers towards operating entirely on the product of constant curvature spaces. When combined with tokenized graph Transformers, our model can learn the curvature appropriate for the input graph in an end-to-end fashion, without the need of additional tuning on different curvature initializations. We also provide a kernelized approach to non-Euclidean attention, which enables our model to run in time and memory cost linear to the number of nodes and edges while respecting the underlying geometry. Experiments on graph reconstruction and node classification demonstrate the benefits of generalizing Transformers to the non-Euclidean domain.

Hankook Lee, Kibok Lee, Kimin Lee et al.

Recent unsupervised representation learning methods have shown to be effective in a range of vision tasks by learning representations invariant to data augmentations such as random cropping and color jittering. However, such invariance could be harmful to downstream tasks if they rely on the characteristics of the data augmentations, e.g., location- or color-sensitive. This is not an issue just for unsupervised learning; we found that this occurs even in supervised learning because it also learns to predict the same label for all augmented samples of an instance. To avoid such failures and obtain more generalizable representations, we suggest to optimize an auxiliary self-supervised loss, coined AugSelf, that learns the difference of augmentation parameters (e.g., cropping positions, color adjustment intensities) between two randomly augmented samples. Our intuition is that AugSelf encourages to preserve augmentation-aware information in learned representations, which could be beneficial for their transferability. Furthermore, AugSelf can easily be incorporated into recent state-of-the-art representation learning methods with a negligible additional training cost. Extensive experiments demonstrate that our simple idea consistently improves the transferability of representations learned by supervised and unsupervised methods in various transfer learning scenarios. The code is available at https://github.com/hankook/AugSelf.

Minhyuk Seo, Hyunseo Koh, Wonje Jeung et al.

Online continual learning suffers from an underfitted solution due to insufficient training for prompt model update (e.g., single-epoch training). To address the challenge, we propose an efficient online continual learning method using the neural collapse phenomenon. In particular, we induce neural collapse to form a simplex equiangular tight frame (ETF) structure in the representation space so that the continuously learned model with a single epoch can better fit to the streamed data by proposing preparatory data training and residual correction in the representation space. With an extensive set of empirical validations using CIFAR-10/100, TinyImageNet, ImageNet-200, and ImageNet-1K, we show that our proposed method outperforms state-of-the-art methods by a noticeable margin in various online continual learning scenarios such as disjoint and Gaussian scheduled continuous (i.e., boundary-free) data setups.

Sungik Choi, Hankook Lee, Honglak Lee et al.

Novelty detection is a fundamental task of machine learning which aims to detect abnormal ($\textit{i.e.}$ out-of-distribution (OOD)) samples. Since diffusion models have recently emerged as the de facto standard generative framework with surprising generation results, novelty detection via diffusion models has also gained much attention. Recent methods have mainly utilized the reconstruction property of in-distribution samples. However, they often suffer from detecting OOD samples that share similar background information to the in-distribution data. Based on our observation that diffusion models can \emph{project} any sample to an in-distribution sample with similar background information, we propose \emph{Projection Regret (PR)}, an efficient novelty detection method that mitigates the bias of non-semantic information. To be specific, PR computes the perceptual distance between the test image and its diffusion-based projection to detect abnormality. Since the perceptual distance often fails to capture semantic changes when the background information is dominant, we cancel out the background bias by comparing it against recursive projections. Extensive experiments demonstrate that PR outperforms the prior art of generative-model-based novelty detection methods by a significant margin.

Sungik Choi, Hankook Lee, Moontae Lee

AI-generated image detection has become crucial with the rapid advancement of vision-generative models. Instead of training detectors tailored to specific datasets, we study a training-free approach leveraging self-supervised models without requiring prior data knowledge. These models, pre-trained with augmentations like RandomResizedCrop, learn to produce consistent representations across varying resolutions. Motivated by this, we propose WaRPAD, a training-free AI-generated image detection algorithm based on self-supervised models. Since neighborhood pixel differences in images are highly sensitive to resizing operations, WaRPAD first defines a base score function that quantifies the sensitivity of image embeddings to perturbations along high-frequency directions extracted via Haar wavelet decomposition. To simulate robustness against cropping augmentation, we rescale each image to a multiple of the models input size, divide it into smaller patches, and compute the base score for each patch. The final detection score is then obtained by averaging the scores across all patches. We validate WaRPAD on real datasets of diverse resolutions and domains, and images generated by 23 different generative models. Our method consistently achieves competitive performance and demonstrates strong robustness to test-time corruptions. Furthermore, as invariance to RandomResizedCrop is a common training scheme across self-supervised models, we show that WaRPAD is applicable across self-supervised models.

Junsu Kim, Sungsoo Ahn, Hankook Lee et al.

Retrosynthetic planning is a fundamental problem in chemistry for finding a pathway of reactions to synthesize a target molecule. Recently, search algorithms have shown promising results for solving this problem by using deep neural networks (DNNs) to expand their candidate solutions, i.e., adding new reactions to reaction pathways. However, the existing works on this line are suboptimal; the retrosynthetic planning problem requires the reaction pathways to be (a) represented by real-world reactions and (b) executable using "building block" molecules, yet the DNNs expand reaction pathways without fully incorporating such requirements. Motivated by this, we propose an end-to-end framework for directly training the DNNs towards generating reaction pathways with the desirable properties. Our main idea is based on a self-improving procedure that trains the model to imitate successful trajectories found by itself. We also propose a novel reaction augmentation scheme based on a forward reaction model. Our experiments demonstrate that our scheme significantly improves the success rate of solving the retrosynthetic problem from 86.84% to 96.32% while maintaining the performance of DNN for predicting valid reactions.

Hankook Lee, Sungsoo Ahn, Seung-Woo Seo et al.

Retrosynthesis, of which the goal is to find a set of reactants for synthesizing a target product, is an emerging research area of deep learning. While the existing approaches have shown promising results, they currently lack the ability to consider availability (e.g., stability or purchasability) of the reactants or generalize to unseen reaction templates (i.e., chemical reaction rules). In this paper, we propose a new approach that mitigates the issues by reformulating retrosynthesis into a selection problem of reactants from a candidate set of commercially available molecules. To this end, we design an efficient reactant selection framework, named RetCL (retrosynthesis via contrastive learning), for enumerating all of the candidate molecules based on selection scores computed by graph neural networks. For learning the score functions, we also propose a novel contrastive training scheme with hard negative mining. Extensive experiments demonstrate the benefits of the proposed selection-based approach. For example, when all 671k reactants in the USPTO {database} are given as candidates, our RetCL achieves top-1 exact match accuracy of $71.3\%$ for the USPTO-50k benchmark, while a recent transformer-based approach achieves $59.6\%$. We also demonstrate that RetCL generalizes well to unseen templates in various settings in contrast to template-based approaches.

Sungsoo Ahn, Junsu Kim, Hankook Lee et al.

De novo molecular design attempts to search over the chemical space for molecules with the desired property. Recently, deep learning has gained considerable attention as a promising approach to solve the problem. In this paper, we propose genetic expert-guided learning (GEGL), a simple yet novel framework for training a deep neural network (DNN) to generate highly-rewarding molecules. Our main idea is to design a "genetic expert improvement" procedure, which generates high-quality targets for imitation learning of the DNN. Extensive experiments show that GEGL significantly improves over state-of-the-art methods. For example, GEGL manages to solve the penalized octanol-water partition coefficient optimization with a score of 31.40, while the best-known score in the literature is 27.22. Besides, for the GuacaMol benchmark with 20 tasks, our method achieves the highest score for 19 tasks, in comparison with state-of-the-art methods, and newly obtains the perfect score for three tasks.

Hankook Lee, Sung Ju Hwang, Jinwoo Shin

Self-supervised learning, which learns by constructing artificial labels given only the input signals, has recently gained considerable attention for learning representations with unlabeled datasets, i.e., learning without any human-annotated supervision. In this paper, we show that such a technique can be used to significantly improve the model accuracy even under fully-labeled datasets. Our scheme trains the model to learn both original and self-supervised tasks, but is different from conventional multi-task learning frameworks that optimize the summation of their corresponding losses. Our main idea is to learn a single unified task with respect to the joint distribution of the original and self-supervised labels, i.e., we augment original labels via self-supervision of input transformation. This simple, yet effective approach allows to train models easier by relaxing a certain invariant constraint during learning the original and self-supervised tasks simultaneously. It also enables an aggregated inference which combines the predictions from different augmentations to improve the prediction accuracy. Furthermore, we propose a novel knowledge transfer technique, which we refer to as self-distillation, that has the effect of the aggregated inference in a single (faster) inference. We demonstrate the large accuracy improvement and wide applicability of our framework on various fully-supervised settings, e.g., the few-shot and imbalanced classification scenarios.

Yunhun Jang, Hankook Lee, Sung Ju Hwang et al.

As the application of deep learning has expanded to real-world problems with insufficient volume of training data, transfer learning recently has gained much attention as means of improving the performance in such small-data regime. However, when existing methods are applied between heterogeneous architectures and tasks, it becomes more important to manage their detailed configurations and often requires exhaustive tuning on them for the desired performance. To address the issue, we propose a novel transfer learning approach based on meta-learning that can automatically learn what knowledge to transfer from the source network to where in the target network. Given source and target networks, we propose an efficient training scheme to learn meta-networks that decide (a) which pairs of layers between the source and target networks should be matched for knowledge transfer and (b) which features and how much knowledge from each feature should be transferred. We validate our meta-transfer approach against recent transfer learning methods on various datasets and network architectures, on which our automated scheme significantly outperforms the prior baselines that find "what and where to transfer" in a hand-crafted manner.

Hankook Lee, Jinwoo Shin

The pioneer deep neural networks (DNNs) have emerged to be deeper or wider for improving their accuracy in various applications of artificial intelligence. However, DNNs are often too heavy to deploy in practice, and it is often required to control their architectures dynamically given computing resource budget, i.e., anytime prediction. While most existing approaches have focused on training multiple shallow sub-networks jointly, we study training thin sub-networks instead. To this end, we first build many inclusive thin sub-networks (of the same depth) under a minor modification of existing multi-branch DNNs, and found that they can significantly outperform the state-of-art dense architecture for anytime prediction. This is remarkable due to their simplicity and effectiveness, but training many thin sub-networks jointly faces a new challenge on training complexity. To address the issue, we also propose a novel DNN architecture by forcing a certain sparsity pattern on multi-branch network parameters, making them train efficiently for the purpose of anytime prediction. In our experiments on the ImageNet dataset, its sub-networks have up to $43.3\%$ smaller sizes (FLOPs) compared to those of the state-of-art anytime model with respect to the same accuracy. Finally, we also propose an alternative task under the proposed architecture using a hierarchical taxonomy, which brings a new angle for anytime prediction.