Chanhui Lee

Soorin Yim, Dae-Woong Jeong, Sung Moon Ko et al.

Training deep learning models on limited data while maintaining generalization is one of the fundamental challenges in molecular property prediction. One effective solution is transferring knowledge extracted from abundant datasets to those with scarce data. Recently, a novel algorithm called Geometrically Aligned Transfer Encoder (GATE) has been introduced, which uses soft parameter sharing by aligning the geometrical shapes of task-specific latent spaces. However, GATE faces limitations in scaling to multiple tasks due to computational costs. In this study, we propose a task addition approach for GATE to improve performance on target tasks with limited data while minimizing computational complexity. It is achieved through supervised multi-task pre-training on a large dataset, followed by the addition and training of task-specific modules for each target task. Our experiments demonstrate the superior performance of the task addition strategy for GATE over conventional multi-task methods, with comparable computational costs.

Chanhui Lee, Yeonghwan Song, Jeany Son

Data-free Universal Adversarial Perturbation (UAP) is an image-agnostic adversarial attack that deceives deep neural networks using a single perturbation generated solely from random noise without relying on data priors. However, traditional data-free UAP methods often suffer from limited transferability due to the absence of semantic content in random noise. To address this issue, we propose a novel data-free universal attack method that recursively extracts pseudo-semantic priors directly from the UAPs during training to enrich the semantic content within the data-free UAP framework. Our approach effectively leverages latent semantic information within UAPs via region sampling, enabling successful input transformations-typically ineffective in traditional data-free UAP methods due to the lack of semantic cues-and significantly enhancing black-box transferability. Furthermore, we introduce a sample reweighting technique to mitigate potential imbalances from random sampling and transformations, emphasizing hard examples less affected by the UAPs. Comprehensive experiments on ImageNet show that our method achieves state-of-the-art performance in average fooling rate by a substantial margin, notably improves attack transferability across various CNN architectures compared to existing data-free UAP methods, and even surpasses data-dependent UAP methods. Code is available at: https://github.com/ChnanChan/PSP-UAP.

Sung Moon Ko, Sumin Lee, Dae-Woong Jeong et al.

Molecular datasets often suffer from a lack of data. It is well-known that gathering data is difficult due to the complexity of experimentation or simulation involved. Here, we leverage mutual information across different tasks in molecular data to address this issue. We extend an algorithm that utilizes the geometric characteristics of the encoding space, known as the Geometrically Aligned Transfer Encoder (GATE), to a multi-task setup. Thus, we connect multiple molecular tasks by aligning the curved coordinates onto locally flat coordinates, ensuring the flow of information from source tasks to support performance on target data.

Hyunseung Kim, Dae-Woong Jeong, Changyoung Park et al.

Artificial intelligence (AI) has emerged as a powerful accelerator of materials discovery, yet most existing models remain problem-specific, requiring additional data collection and retraining for each new property. Here we introduce and validate GATE (Geometrically Aligned Transfer Encoder) -- a generalizable AI framework that jointly learns 34 physicochemical properties spanning thermal, electrical, mechanical, and optical domains. By aligning these properties within a shared geometric space, GATE captures cross-property correlations that reduce disjoint-property bias -- a key factor causing false positives in multi-criteria screening. To demonstrate its generalizable utility, GATE -- without any problem-specific model reconfiguration -- applied to the discovery of immersion cooling fluids for data centers, a stringent real-world challenge defined by the Open Compute Project (OCP). Screening billions of candidates, GATE identified 92,861 molecules as promising for practical deployment. Four were experimentally or literarily validated, showing strong agreement with wet-lab measurements and performance comparable to or exceeding a commercial coolant. These results establish GATE as a generalizable AI platform readily applicable across diverse materials discovery tasks.