Hwi-Yeol Yun

Sungwoo Goo, Hwi-yeol Yun, Sangkeun Jung

For over a decade, explicit memory architectures like the Neural Turing Machine have remained theoretically appealing yet practically intractable for language modeling due to catastrophic gradient instability during Backpropagation Through Time. In this work, we break this stalemate with \textit{Phasor Memory Network} (PMNet), a novel architecture that structurally resolves memory volatility through \textit{Unitary Phasor Dynamics} and \textit{Hierarchical Learnable Anchors}. Rather than relying on brute-force scaling, we present a mechanistic proof-of-concept in a controlled byte-level setting. By constraining recurrent state updates to phase rotations on a complex unit circle, PMNet preserves gradient norms and inherently prevents divergence without the need for specialized initialization. We empirically demonstrate the active actuation of the memory module through a synthetic Copy-Paste task, where PMNet utilizes an expansive \textit{85-slot hierarchical memory tree} ($=\sum^{4}_{h=1}4^{h-1}$) to achieve near 100\% exact retrieval across temporal distances that completely exceed the local sliding window attention's receptive field. Furthermore, despite being a compact 119M parameter model trained on 18.8B tokens, PMNet matches the zero-shot long-context robustness of a Mamba model that is three times larger. Our ablation studies and gradient analyses confirm that the historical failure of explicit memory was a structural alignment problem, which PMNet effectively overcomes, providing a theoretically grounded foundation for scalable sequence modeling.

Huong Van Le, Weibin Ren, Junhong Kim et al.

Caco-2 permeability serves as a critical in vitro indicator for predicting the oral absorption of drug candidates during early-stage drug discovery. To enhance the accuracy and efficiency of computational predictions, we systematically investigated the impact of eight molecular feature representation types including 2D/3D descriptors, structural fingerprints, and deep learning-based embeddings combined with automated machine learning techniques to predict Caco-2 permeability. Using two datasets of differing scale and diversity (TDC benchmark and curated OCHEM data), we assessed model performance across representations and identified PaDEL, Mordred, and RDKit descriptors as particularly effective for Caco-2 prediction. Notably, the AutoML-based model CaliciBoost achieved the best MAE performance. Furthermore, for both PaDEL and Mordred representations, the incorporation of 3D descriptors resulted in a 15.73% reduction in MAE compared to using 2D features alone, as confirmed by feature importance analysis. These findings highlight the effectiveness of AutoML approaches in ADMET modeling and offer practical guidance for feature selection in data-limited prediction tasks.