Seon-Geun Jeong

Seon-Geun Jeong, Kyeong-Hwan Moon, Won-Joo Hwang

Protein-ligand binding affinity is critical in drug discovery, but experimentally determining it is time-consuming and expensive. Artificial intelligence (AI) has been used to predict binding affinity, significantly accelerating this process. However, the high-performance requirements and vast datasets involved in affinity prediction demand increasingly large AI models, requiring substantial computational resources and training time. Quantum machine learning has emerged as a promising solution to these challenges. In particular, hybrid quantum-classical models can reduce the number of parameters while maintaining or improving performance compared to classical counterparts. Despite these advantages, challenges persist: why hybrid quantum models achieve these benefits, whether quantum neural networks (QNNs) can replace classical neural networks, and whether such models are feasible on noisy intermediate-scale quantum (NISQ) devices. This study addresses these challenges by proposing a hybrid quantum neural network (HQNN) that empirically demonstrates the capability to approximate non-linear functions in the latent feature space derived from classical embedding. The primary goal of this study is to achieve a parameter-efficient model in binding affinity prediction while ensuring feasibility on NISQ devices. Numerical results indicate that HQNN achieves comparable or superior performance and parameter efficiency compared to classical neural networks, underscoring its potential as a viable replacement. This study highlights the potential of hybrid QML in computational drug discovery, offering insights into its applicability and advantages in addressing the computational challenges of protein-ligand binding affinity prediction.

Le-Tuan Nguyen, Minh-Duong Nguyen, Seon-Geun Jeong et al.

With the rapid emergence of foundation models and the increasing need for fine-tuning across distributed environments, Federated Low-Rank Adaptation (FedLoRA) has recently gained significant attention. Despite enormous potential, current FedLoRA methods face notable challenges due to inexact updates. Existing approaches have attempted to mitigate this issue, but they often introduce a \emph{local-global generalization gap} and incur \emph{substantial communication overhead}, limiting their scalability and effectiveness. To address these limitations, we propose \textbf{F}ederated \textbf{Lo}w-\textbf{R}ank \textbf{A}ggregation with \textbf{N}early \textbf{A}ccurate Estimation (FLoRA-NA). FLoRA-NA leverages the local LoRA matrices on the server to estimate the aggregated matrices $\hat{A}$ and $\hat{B}$, which are then distributed to clients for local updates. This surrogated aggregated matrices minimizes the divergence between ideal $\nabla \Bar{W} = \sum^{U}_{u=1}B_u A_u$ and practical updates $\nabla \hat{W} = \hat{B}\hat{A}$ without adding communication cost beyond vanilla FedLoRA. By doing so, FLoRA-NA achieves communication efficiency and bridges the gap between local personalization and global generalization, addressing a key limitation of prior personalized FedLoRA approaches. We conduct extensive evaluations across diverse tasks, including natural language understanding, mathematical reasoning, and code-solving ability using various foundation models. Experimental results consistently demonstrate that FLoRA-NA achieves state-of-the-art global performance while maintaining low communication overhead.