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Hankook Lee

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16 papers

2 author rows

AAAI Conference 2025 Conference Paper

Diffusion-based Semantic Outlier Generation via Nuisance Awareness for Out-of-Distribution Detection

Suhee Yoon
Sanghyu Yoon
Ye Seul Sim
Sungik Choi
Kyungeun Lee
Hye-Seung Cho
Hankook Lee
Woohyung Lim

Out-of-distribution (OOD) detection, determining whether a given sample is part of the in-distribution (ID) or not, has been newly explored by a generative model-based outlier synthesizing approach, especially with diffusion models. Nonetheless, existing diffusion models often produce outliers that are considerably distant from the ID in pixel-space, showing limited efficacy for capturing subtle distinctions between ID and OOD. To address these issues, we propose a novel framework, Semantic Outlier generation via Nuisance Awareness (SONA), which directly utilizes informative pixel-space ID images in diffusion models. Thereby, the generated outliers achieve two crucial properties: (i) they closely resemble the ID mainly in nuisances, while (ii) represent discriminative semantic information. To facilitate the separate effect on semantics and nuisances, we introduce SONA guidance, providing region-specific guidance. Extensive experiments demonstrate the effectiveness of our framework, achieving an impressive AUROC of 87% on near-OOD datasets, which surpasses the performance of baseline methods by a significant margin of approximately 6%.

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NeurIPS Conference 2025 Conference Paper

TimePerceiver: An Encoder-Decoder Framework for Generalized Time-Series Forecasting

Jaebin Lee
Hankook Lee

In machine learning, effective modeling requires a holistic consideration of how to encode inputs, make predictions (i. e. , decoding), and train the model. However, in time-series forecasting, prior work has predominantly focused on encoder design, often treating prediction and training as separate or secondary concerns. In this paper, we propose TimePerceiver, a unified encoder-decoder forecasting framework that is tightly aligned with an effective training strategy. To be specific, we first generalize the forecasting task to include diverse temporal prediction objectives such as extrapolation, interpolation, and imputation. Since this generalization requires handling input and target segments that are arbitrarily positioned along the temporal axis, we design a novel encoder-decoder architecture that can flexibly perceive and adapt to these varying positions. For encoding, we introduce a set of latent bottleneck representations that can interact with all input segments to jointly capture temporal and cross-channel dependencies. For decoding, we leverage learnable queries corresponding to target timestamps to effectively retrieve relevant information. Extensive experiments demonstrate that our framework consistently and significantly outperforms prior state-of-the-art baselines across a wide range of benchmark datasets.

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NeurIPS Conference 2025 Conference Paper

Training-free Detection of AI-generated images via Cropping Robustness

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 $\texttt{RandomResizedCrop}$, learn to produce consistent representations across varying resolutions. Motivated by this, we propose $\textbf{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 model’s 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 $\texttt{RandomResizedCrop}$ is a common training scheme across self-supervised models, we show that WaRPAD is applicable across self-supervised models.

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TMLR Journal 2024 Journal Article

Holistic Molecular Representation Learning via Multi-view Fragmentation

Seojin Kim
Jaehyun Nam
Junsu Kim
Hankook Lee
Sungsoo Ahn
Jinwoo Shin

Learning chemically meaningful representations from unlabeled molecules plays a vital role in AI-based drug design and discovery. In response to this, several self-supervised learning methods have been developed, focusing either on global (e.g., graph-level) or local (e.g., motif-level) information of molecular graphs. However, it is still unclear which approach is more effective for learning better molecular representations. In this paper, we propose a novel holistic self-supervised molecular representation learning framework that effectively learns both global and local molecular information. Our key idea is to utilize fragmentation, which decomposes a molecule into a set of chemically meaningful fragments (e.g., functional groups), to associate a global graph structure to a set of local substructures, thereby preserving chemical properties and learn both information via contrastive learning between them. Additionally, we also consider the 3D geometry of molecules as another view for contrastive learning. We demonstrate that our framework outperforms prior molecular representation learning methods across various molecular property prediction tasks.

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ICLR Conference 2023 Conference Paper

Guiding Energy-based Models via Contrastive Latent Variables

Hankook Lee
Jongheon Jeong
Sejun Park
Jinwoo Shin

An energy-based model (EBM) is a popular generative framework that offers both explicit density and architectural flexibility, but training them is difficult since it is often unstable and time-consuming. In recent years, various training techniques have been developed, e.g., better divergence measures or stabilization in MCMC sampling, but there often exists a large gap between EBMs and other generative frameworks like GANs in terms of generation quality. In this paper, we propose a novel and effective framework for improving EBMs via contrastive representation learning (CRL). To be specific, we consider representations learned by contrastive methods as the true underlying latent variable. This contrastive latent variable could guide EBMs to understand the data structure better, so it can improve and accelerate EBM training significantly. To enable the joint training of EBM and CRL, we also design a new class of latent-variable EBMs for learning the joint density of data and the contrastive latent variable. Our experimental results demonstrate that our scheme achieves lower FID scores, compared to prior-art EBM methods (e.g., additionally using variational autoencoders or diffusion techniques), even with significantly faster and more memory-efficient training. We also show conditional and compositional generation abilities of our latent-variable EBMs as their additional benefits, even without explicit conditional training. The code is available at https://github.com/hankook/CLEL.

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NeurIPS Conference 2023 Conference Paper

Projection Regret: Reducing Background Bias for Novelty Detection via Diffusion Models

Sungik Choi
Hankook Lee
Honglak Lee
Moontae Lee

Novelty detection is a fundamental task of machine learning which aims to detect abnormal ( 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 project any sample to an in-distribution sample with similar background information, we propose 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.

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ICLR Conference 2023 Conference Paper

STUNT: Few-shot Tabular Learning with Self-generated Tasks from Unlabeled Tables

Jaehyun Nam
Jihoon Tack
Kyungmin Lee
Hankook Lee
Jinwoo Shin

Learning with few labeled tabular samples is often an essential requirement for industrial machine learning applications as varieties of tabular data suffer from high annotation costs or have difficulties in collecting new samples for novel tasks. Despite the utter importance, such a problem is quite under-explored in the field of tabular learning, and existing few-shot learning schemes from other domains are not straightforward to apply, mainly due to the heterogeneous characteristics of tabular data. In this paper, we propose a simple yet effective framework for few-shot semi-supervised tabular learning, coined Self-generated Tasks from UNlabeled Tables (STUNT). Our key idea is to self-generate diverse few-shot tasks by treating randomly chosen columns as a target label. We then employ a meta-learning scheme to learn generalizable knowledge with the constructed tasks. Moreover, we introduce an unsupervised validation scheme for hyperparameter search (and early stopping) by generating a pseudo-validation set using STUNT from unlabeled data. Our experimental results demonstrate that our simple framework brings significant performance gain under various tabular few-shot learning benchmarks, compared to prior semi- and self-supervised baselines. Code is available at https://github.com/jaehyun513/STUNT.

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ICLR Conference 2023 Conference Paper

Unsupervised Meta-learning via Few-shot Pseudo-supervised Contrastive Learning

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.

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NeurIPS Conference 2022 Conference Paper

Meta-Learning with Self-Improving Momentum Target

Jihoon Tack
Jongjin Park
Hankook Lee
Jaeho Lee
Jinwoo Shin

The idea of using a separately trained target model (or teacher) to improve the performance of the student model has been increasingly popular in various machine learning domains, and meta-learning is no exception; a recent discovery shows that utilizing task-wise target models can significantly boost the generalization performance. However, obtaining a target model for each task can be highly expensive, especially when the number of tasks for meta-learning is large. To tackle this issue, we propose a simple yet effective method, coined Self-improving Momentum Target (SiMT). SiMT generates the target model by adapting from the temporal ensemble of the meta-learner, i. e. , the momentum network. This momentum network and its task-specific adaptations enjoy a favorable generalization performance, enabling self-improving of the meta-learner through knowledge distillation. Moreover, we found that perturbing parameters of the meta-learner, e. g. , dropout, further stabilize this self-improving process by preventing fast convergence of the distillation loss during meta-training. Our experimental results demonstrate that SiMT brings a significant performance gain when combined with a wide range of meta-learning methods under various applications, including few-shot regression, few-shot classification, and meta-reinforcement learning. Code is available at https: //github. com/jihoontack/SiMT.

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AAAI Conference 2021 Conference Paper

GTA: Graph Truncated Attention for Retrosynthesis

Seung-Woo Seo
You Young Song
June Yong Yang
Seohui Bae
Hankook Lee
Jinwoo Shin
Sung Ju Hwang
Eunho Yang

Retrosynthesis is the task of predicting reactant molecules from a given product molecule and is, important in organic chemistry because the identification of a synthetic path is as demanding as the discovery of new chemical compounds. Recently, the retrosynthesis task has been solved automatically without human expertise using powerful deep learning models. Recent deep models are primarily based on seq2seq or graph neural networks depending on the function of molecular representation, sequence, or graph. Current state-of-theart models represent a molecule as a graph, but they require joint training with auxiliary prediction tasks, such as the most probable reaction template or reaction center prediction. Furthermore, they require additional labels by experienced chemists, thereby incurring additional cost. Herein, we propose a novel template-free model, i. e. , Graph Truncated Attention (GTA), which leverages both sequence and graph representations by inserting graphical information into a seq2seq model. The proposed GTA model masks the self-attention layer using the adjacency matrix of product molecule in the encoder and applies a new loss using atom mapping acquired from an automated algorithm to the cross-attention layer in the decoder. Our model achieves new state-of-the-art records, i. e. , exact match top-1 and top-10 accuracies of 51. 1 % and 81. 6 % on the USPTO-50k benchmark dataset, respectively, and 46. 0 % and 70. 0 % on the USPTO-full dataset, respectively, both without any reaction class information. The GTA model surpasses prior graph-based template-free models by 2 % and 7 % in terms of the top-1 and top-10 accuracies on the USPTO-50k dataset, respectively, and by over 6 % for both the top-1 and top-10 accuracies on the USPTO-full dataset.

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NeurIPS Conference 2021 Conference Paper

Improving Transferability of Representations via Augmentation-Aware Self-Supervision

Hankook Lee
Kibok Lee
Kimin Lee
Honglak Lee
Jinwoo Shin

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.

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IJCAI Conference 2021 Conference Paper

RetCL: A Selection-based Approach for Retrosynthesis via Contrastive Learning

Hankook Lee
Sungsoo Ahn
Seung-Woo Seo
You Young Song
Eunho Yang
Sung Ju Hwang
Jinwoo Shin

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.

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ICML Conference 2021 Conference Paper

Self-Improved Retrosynthetic Planning

Junsu Kim
Sungsoo Ahn
Hankook Lee
Jinwoo Shin

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.

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NeurIPS Conference 2020 Conference Paper

Guiding Deep Molecular Optimization with Genetic Exploration

Sungsoo Ahn
Junsu Kim
Hankook Lee
Jinwoo Shin

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. Our training code is available at https: //github. com/sungsoo-ahn/genetic-expert-guided-learning.

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ICML Conference 2020 Conference Paper

Self-supervised Label Augmentation via Input Transformations

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. 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.

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ICML Conference 2019 Conference Paper

Learning What and Where to Transfer

Yunhun Jang
Hankook Lee
Sung Ju Hwang
Jinwoo Shin

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.

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