arXiv subjects

Chanhui Lee

Publications and source records attributed to Chanhui Lee.

12 recordsLinked to original sources

arXiv2026

Anti-Prompt: Image Protection against Text-Guided Image-to-Video Generation

Recent advances in Image-to-Video generation allow a single image to be animated into a convincing video under text guidance, raising serious copyright and privacy risks. We propose Anti-Prompt, an image protection approach that injects imperceptible perturbations into an image, inducing visible inconsistencies and structural failures in text-guided I2V generation. Our method is motivated by a simple empirical observation. When text guidance is removed from modern I2V models, generation quality degrades markedly, not only in motion realism but also in subject preservation, structural coherence, and temporal consistency. Building on this insight, Anti-Prompt exploits the model reliance on textual guidance by attenuating text-conditioned interactions during denoising while strengthening visual-only pathways. To further systematically evaluate protection effectiveness, we introduce a Video-LLM-assisted evaluation protocol that provides interpretable, frame-grounded analyses of generation artifacts and inconsistencies. Experiments on two representative I2V architectures demonstrate that our method achieves strong protection performance while improving efficiency and cross-model transferability.

cs.CV↗

arXiv2026

RetroReasoner: A Reasoning LLM for Strategic Retrosynthesis Prediction

Retrosynthesis prediction aims to identify reactants that can synthesize a given product molecule. Although molecular large language models (LLMs) have recently shown promising results, most existing methods either generate reactants directly or provide only generic product-level analysis, without explicitly reasoning about bond-disconnection strategies that justify specific reactant choices. This paper proposes RetroReasoner, a retrosynthetic reasoning model that captures chemists' strategic disconnection-based thinking. RetroReasoner is trained with supervised fine-tuning and reinforcement learning. For supervised fine-tuning, SyntheticRetro generates structured disconnection rationales paired with reactant predictions. For reinforcement learning, a round-trip reward evaluates predicted reactants by passing them through a forward synthesis model and rewarding predictions that reconstruct the original product. RetroReasoner can also be applied to multi-step retrosynthetic planning by incorporating it into a parallelized Monte Carlo tree search framework, reducing search time while increasing the number and diversity of valid synthetic pathways. Experimental results show that RetroReasoner outperforms prior baselines, including not only molecular LLMs but also retrosynthesis-specific expert models, and generates a broader range of feasible reactant proposals, especially for challenging reaction instances. The code is available at https://github.com/KU-AGI/RetroReasoner.

cs.LG↗

arXiv2026

Machine Learning Hamiltonians are Accurate Energy-Force Predictors

Recently, machine learning Hamiltonian (MLH) models have gained traction as fast approximations of electronic structures such as orbitals and electron densities, while also enabling direct evaluation of energies and forces from their predictions. However, despite their physical grounding, existing Hamiltonian models are evaluated mainly by reconstruction metrics, leaving it unclear how well they perform as energy-force predictors. We address this gap with a benchmark that computes energies and forces directly from predicted Hamiltonians. Within this framework, we propose QHFlow2, a state-of-the-art Hamiltonian model with an SO(2)-equivariant backbone and a two-stage edge update. QHFlow2 achieves $40\%$ lower Hamiltonian error than the previous best model with fewer parameters. Under direct evaluation on MD17/rMD17, it is the first Hamiltonian model to reach NequIP-level force accuracy while achieving up to $20\times$ lower energy MAE. On QH9, QHFlow2 reduces energy error by up to $20\times$ compared to MACE. Finally, we demonstrate that QHFlow2 exhibits consistent scaling behavior with respect to model capacity and data, and that improvements in Hamiltonian accuracy effectively translate into more accurate energy and force computations.

physics.comp-ph↗

arXiv2026

Universal Image Immunization against Diffusion-based Image Editing via Semantic Injection

Diffusion model advances have enabled powerful text-guided image editing, but also raise ethical and legal risks such as deepfakes and unauthorized use. To prevent these risks, adversarial attack-based image immunization has emerged as a promising defense against AI-driven semantic manipulation. Yet, most existing approaches require image-specific optimization or additional neural networks at inference time, hindering scalability and practicality. In this paper, we propose the first universal adversarial perturbation-based image immunization framework that generates a single, image-agnostic adversarial perturbation specifically designed for diffusion-based editing pipelines. Inspired by UAP used in targeted attacks, our method aims to generate a UAP that induces diffusion models to misinterpret the input image as a specific semantic target. Simultaneously, it suppresses original content to misdirect the model's attention during editing, thereby effectively blocking unauthorized edits by overwriting the image's original semantics via the UAP. Extensive experiments show that our method, as the first universal immunization approach, significantly outperforms several baselines in the UAP setting. Notably, despite the inherent difficulty of universal perturbations, our method achieves competitive or superior performance compared to image-specific methods under a more restricted perturbation budget, while also exhibiting strong black-box transferability across diverse diffusion models.

cs.CV↗

arXiv2025

Towards a Generalizable AI for Materials Discovery: Validation through Immersion Coolant Screening

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.

cs.LG↗

arXiv2025

Score-informed Neural Operator for Enhancing Ordering-based Causal Discovery

Ordering-based approaches to causal discovery identify topological orders of causal graphs, providing scalable alternatives to combinatorial search methods. Under the Additive Noise Model (ANM) assumption, recent causal ordering methods based on score matching require an accurate estimation of the Hessian diagonal of the log-densities. In this paper, we aim to improve the approximation of the Hessian diagonal of the log-densities, thereby enhancing the performance of ordering-based causal discovery algorithms. Existing approaches that rely on Stein gradient estimators are computationally expensive and memory-intensive, while diffusion-model-based methods remain unstable due to the second-order derivatives of score models. To alleviate these problems, we propose Score-informed Neural Operator (SciNO), a probabilistic generative model in smooth function spaces designed to stably approximate the Hessian diagonal and to preserve structural information during the score modeling. Empirical results show that SciNO reduces order divergence by 42.7% on synthetic graphs and by 31.5% on real-world datasets on average compared to DiffAN, while maintaining memory efficiency and scalability. Furthermore, we propose a probabilistic control algorithm for causal reasoning with autoregressive models that integrates SciNO's probability estimates with autoregressive model priors, enabling reliable data-driven causal ordering informed by semantic information. Consequently, the proposed method enhances causal reasoning abilities of LLMs without additional fine-tuning or prompt engineering.

cs.LG↗

arXiv2025

Data-free Universal Adversarial Perturbation with Pseudo-semantic Prior

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.

cs.CV↗

arXiv2025

Mol-LLM: Multimodal Generalist Molecular LLM with Improved Graph Utilization

Recent advances in large language models (LLMs) have led to models that tackle diverse molecular tasks, such as chemical reaction prediction and molecular property prediction. Large-scale molecular instruction-tuning datasets have enabled sequence-only (e.g., SMILES or SELFIES) generalist molecular LLMs, and researchers are now exploring multimodal approaches that incorporate molecular structural information for further gains. However, a genuinely multimodal, generalist LLM that covers a broad spectrum of molecular tasks has yet to be fully investigated. We observe that naive next token prediction training ignores graph-structural information, limiting an LLM's ability to exploit molecular graphs. To address this, we propose (i) Molecular structure Preference Optimization (MolPO), which facilitates graph usage by optimizing preferences between pairs of correct and perturbed molecular structures, and (ii) an advanced graph encoder with a tailored pre-training strategy to improve the effect of graph utilization by MolPO. Building on these contributions, we introduce Mol-LLM, the first multimodal generalist model that (a) handles a broad spectrum of molecular tasks among molecular LLMs, (b) explicitly leverages molecular-structure information, and (c) takes advantage of extensive instruction tuning. Mol-LLM attains state-of-the-art or comparable results across the most comprehensive molecular-LLM benchmark-even on out-of-distribution datasets for reaction and property prediction, where it surpasses prior generalist molecular LLMs by a large margin.

cs.LG↗

arXiv2024

Scalable Multi-Task Transfer Learning for Molecular Property Prediction

Molecules have a number of distinct properties whose importance and application vary. Often, in reality, labels for some properties are hard to achieve despite their practical importance. A common solution to such data scarcity is to use models of good generalization with transfer learning. This involves domain experts for designing source and target tasks whose features are shared. However, this approach has limitations: i). Difficulty in accurate design of source-target task pairs due to the large number of tasks, and ii). corresponding computational burden verifying many trials and errors of transfer learning design, thereby iii). constraining the potential of foundation modeling of multi-task molecular property prediction. We address the limitations of the manual design of transfer learning via data-driven bi-level optimization. The proposed method enables scalable multi-task transfer learning for molecular property prediction by automatically obtaining the optimal transfer ratios. Empirically, the proposed method improved the prediction performance of 40 molecular properties and accelerated training convergence.

cs.LG↗

arXiv2024

Task Addition in Multi-Task Learning by Geometrical Alignment

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.

cs.LG↗

arXiv2024

Multitask Extension of Geometrically Aligned Transfer Encoder

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.

cs.LG↗

arXiv2023

Can We Utilize Pre-trained Language Models within Causal Discovery Algorithms?

Scaling laws have allowed Pre-trained Language Models (PLMs) into the field of causal reasoning. Causal reasoning of PLM relies solely on text-based descriptions, in contrast to causal discovery which aims to determine the causal relationships between variables utilizing data. Recently, there has been current research regarding a method that mimics causal discovery by aggregating the outcomes of repetitive causal reasoning, achieved through specifically designed prompts. It highlights the usefulness of PLMs in discovering cause and effect, which is often limited by a lack of data, especially when dealing with multiple variables. Conversely, the characteristics of PLMs which are that PLMs do not analyze data and they are highly dependent on prompt design leads to a crucial limitation for directly using PLMs in causal discovery. Accordingly, PLM-based causal reasoning deeply depends on the prompt design and carries out the risk of overconfidence and false predictions in determining causal relationships. In this paper, we empirically demonstrate the aforementioned limitations of PLM-based causal reasoning through experiments on physics-inspired synthetic data. Then, we propose a new framework that integrates prior knowledge obtained from PLM with a causal discovery algorithm. This is accomplished by initializing an adjacency matrix for causal discovery and incorporating regularization using prior knowledge. Our proposed framework not only demonstrates improved performance through the integration of PLM and causal discovery but also suggests how to leverage PLM-extracted prior knowledge with existing causal discovery algorithms.

cs.AI↗