Liyan Jia

Liyan Jia, Jinsub Kim, Robert J. Thomas et al.

The problem of characterizing impacts of data quality on real-time locational marginal price (LMP) is considered. Because the real-time LMP is computed from the estimated network topology and system state, bad data that cause errors in topology processing and state estimation affect real-time LMP. It is shown that the power system state space is partitioned into price regions of convex polytopes. Under different bad data models, the worst case impacts of bad data on real-time LMP are analyzed. Numerical simulations are used to illustrate worst case performance for IEEE-14 and IEEE-118 networks.

Liyan Jia, Chuan-Xian Ren, Hong Yan

Accurately predicting the binding conformation of small-molecule ligands to protein targets is a critical step in rational drug design. Although recent deep learning-based docking surpasses traditional methods in speed and accuracy, many approaches rely on graph representations and language model-inspired encoders while neglecting critical geometric information, resulting in inaccurate pocket localization and unrealistic binding conformations. In this study, we introduce CWFBind, a weighted, fast, and accurate docking method based on local curvature features. Specifically, we integrate local curvature descriptors during the feature extraction phase to enrich the geometric representation of both proteins and ligands, complementing existing chemical, sequence, and structural features. Furthermore, we embed degree-aware weighting mechanisms into the message passing process, enhancing the model's ability to capture spatial structural distinctions and interaction strengths. To address the class imbalance challenge in pocket prediction, CWFBind employs a ligand-aware dynamic radius strategy alongside an enhanced loss function, facilitating more precise identification of binding regions and key residues. Comprehensive experimental evaluations demonstrate that CWFBind achieves competitive performance across multiple docking benchmarks, offering a balanced trade-off between accuracy and efficiency.