Yanjun Li

Yupu Zhang, Zelin Xu, Tingsong Xiao et al.

Predicting the binding affinity of protein-ligand complexes plays a vital role in drug discovery. Unfortunately, progress has been hindered by the lack of large-scale and high-quality binding affinity labels. The widely used PDBbind dataset has fewer than 20K labeled complexes. Self-supervised learning, especially graph contrastive learning (GCL), provides a unique opportunity to break the barrier by pre-training graph neural network models based on vast unlabeled complexes and fine-tuning the models on much fewer labeled complexes. However, the problem faces unique challenges, including a lack of a comprehensive unlabeled dataset with well-defined positive/negative complex pairs and the need to design GCL algorithms that incorporate the unique characteristics of such data. To fill the gap, we propose DecoyDB, a large-scale, structure-aware dataset specifically designed for self-supervised GCL on protein-ligand complexes. DecoyDB consists of high-resolution ground truth complexes (less than 2.5 Angstrom) and diverse decoy structures with computationally generated binding poses that range from realistic to suboptimal (negative pairs). Each decoy is annotated with a Root Mean Squared Deviation (RMSD) from the native pose. We further design a customized GCL framework to pre-train graph neural networks based on DecoyDB and fine-tune the models with labels from PDBbind. Extensive experiments confirm that models pre-trained with DecoyDB achieve superior accuracy, label efficiency, and generalizability.

Junlin Wang, Xiao Li, Tzu-Hao Huang et al.

This paper presents design principles for comfort-centered wearable robots and their application in a lightweight and backdrivable knee exoskeleton. The mitigation of discomfort is treated as mechanical design and control issues and three solutions are proposed in this paper: 1) a new wearable structure optimizes the strap attachment configuration and suit layout to ameliorate excessive shear forces of conventional wearable structure design; 2) rolling knee joint and double-hinge mechanisms reduce the misalignment in the sagittal and frontal plane, without increasing the mechanical complexity and inertia, respectively; 3) a low impedance mechanical transmission reduces the reflected inertia and damping of the actuator to human, thus the exoskeleton is highly-backdrivable. Kinematic simulations demonstrate that misalignment between the robot joint and knee joint can be reduced by 74% at maximum knee flexion. In experiments, the exoskeleton in the unpowered mode exhibits 1.03 Nm root mean square (RMS) low resistive torque. The torque control experiments demonstrate 0.31 Nm RMS torque tracking error in three human subjects.

Yanjun Li, Kiryung Lee, Yoram Bresler

Blind gain and phase calibration (BGPC) is a bilinear inverse problem involving the determination of unknown gains and phases of the sensing system, and the unknown signal, jointly. BGPC arises in numerous applications, e.g., blind albedo estimation in inverse rendering, synthetic aperture radar autofocus, and sensor array auto-calibration. In some cases, sparse structure in the unknown signal alleviates the ill-posedness of BGPC. Recently there has been renewed interest in solutions to BGPC with careful analysis of error bounds. In this paper, we formulate BGPC as an eigenvalue/eigenvector problem, and propose to solve it via power iteration, or in the sparsity or joint sparsity case, via truncated power iteration. Under certain assumptions, the unknown gains, phases, and the unknown signal can be recovered simultaneously. Numerical experiments show that power iteration algorithms work not only in the regime predicted by our main results, but also in regimes where theoretical analysis is limited. We also show that our power iteration algorithms for BGPC compare favorably with competing algorithms in adversarial conditions, e.g., with noisy measurement or with a bad initial estimate.