arXiv subjects

Jingyuan Zhou

Publications and source records attributed to Jingyuan Zhou.

At least 19 recordsLinked to original sources

arXiv2026

Fused Bayesian Flow Networks for Dual-Target Molecular Design

Dual-target drug design aims to generate 3D molecules that can simultaneously interact with two target proteins, offering a promising route for discovering polypharmacological compounds against complex diseases. While recent generative models have shown encouraging performance in single-target drug design, existing dual-target approaches either focus on sequence generation or introduce an additional predictive drift term into the diffusion-based generative trajectory, which limits their ability to fully integrate feature information from both targets. We propose FusedBFN, a fused Bayesian flow network (BFN) for dual-target molecular design. FusedBFN formulates dual-target generation as distribution fusion in a unified continuous parameter space and employs a product-of-experts formulation to incorporate dual-target information throughout the generative process. To address the scarcity of dual-target structural data, we leverage a pretrained target-aware BFN model as the shared backbone. We further introduce a chemically aware prior-based alignment method and a prior-free pocket alignment strategy to construct aligned dual-target contexts. Extensive experiments demonstrate that FusedBFN generates molecules with strong binding affinity toward dual targets while maintaining favorable molecular properties.

cs.LG↗

arXiv2026

Hierarchical Decision Making with Structured Policies: A Principled Design via Inverse Optimization

Hierarchical decision-making frameworks are pivotal for addressing complex control tasks, enabling agents to decompose intricate problems into manageable subgoals. Despite their promise, existing hierarchical policies face critical limitations: (i) reinforcement learning (RL)-based methods struggle to guarantee strict constraint satisfaction, and (ii) optimal control (OC)-based approaches often rely on myopic and computationally prohibitive formulations. To reconcile these trade-offs, hierarchical RL-OC architectures have emerged as a promising paradigm. However, the formulation of the lower-level optimization within these frameworks remains underexplored, often relying on heuristic or myopic objectives. In this work, we propose a principled framework that systematically integrates upper-level goal abstraction with structured lower-level decision making. We adopt an inverse optimization approach to inform the structure of the lower-level problem from expert demonstrations, ensuring that the objective of the lower-level policy remains aligned with the overall long-term task goal. To validate the approach, our framework is evaluated on distinct decision making tasks: network-based resource allocation and continuous collision avoidance. Empirical results demonstrate that our method consistently outperforms strong baselines based on end-to-end RL, learning-augmented optimal control, and existing hierarchical RL approaches in both efficiency and decision quality.

cs.LG↗

arXiv2026

Neural Vector Lyapunov-Razumikhin Certificates for Delayed Interconnected Systems

Ensuring scalable input-to-state stability (sISS) is critical for the safety and reliability of large-scale interconnected systems, especially in the presence of communication delays. While learning-based controllers can achieve strong empirical performance, their black-box nature makes it difficult to provide formal and scalable stability guarantees. To address this gap, we propose a framework to synthesize and verify neural vector Lyapunov-Razumikhin certificates for discrete-time delayed interconnected systems. Our contributions are three-fold. First, we establish a sufficient condition for discrete-time sISS via vector Lyapunov-Razumikhin functions, which enables certification for large-scale delayed interconnected systems. Second, we develop a scalable synthesis and verification framework that learns the neural certificates and verifies the certificates on reachability-constrained delay domains with scalability analysis. Third, we validate our approach on mixed-autonomy platoons, drone formations, and microgrids against multiple baselines, showing improved verification efficiency with competitive control performance.

eess.SY↗

arXiv2026

Parameter Privacy-Preserving Data Sharing: A Particle-Belief MDP Formulation

This paper investigates parameter-privacy-preserving data sharing in continuous-state dynamical systems, where a data owner designs a data-sharing policy to support downstream estimation and control while preventing adversarial inference of a sensitive parameter. This data-sharing problem is formulated as an optimization problem that trades off privacy leakage and the impact of data sharing on the data owner's utility, subject to a data-usability constraint. We show that this problem admits an equivalent belief Markov decision process (MDP) formulation, which provides a simplified representation of the optimal policy. To efficiently characterize information-theoretic privacy leakage in continuous state and action spaces, we propose a particle-belief MDP formulation that tracks the parameter posterior via sequential Monte Carlo, yielding a tractable belief-state approximation that converges asymptotically as the number of particles increases. We further derive a tractable closed-form upper bound on particle-based MI via Gaussian mixture approximations, which enables efficient optimization of the particle-belief MDP. Experiments on a mixed-autonomy platoon show that the learned continuous policy substantially impedes inference attacks on human-driving behavior parameters while maintaining data usability and system performance.

eess.SY↗

arXiv2026

Neural Cooperative Reach-While-Avoid Certificates for Interconnected Systems

Providing formal guarantees for neural network-based controllers in large-scale interconnected systems remains a fundamental challenge. In particular, using neural certificates to capture cooperative interactions and verifying these certificates at scale is crucial for the safe deployment of such controllers. However, existing approaches fall short on both fronts. To address these limitations, we propose neural cooperative reach-while-avoid certificates with Dynamic-Localized Vector Control Lyapunov and Barrier Functions, which capture cooperative dynamics through state-dependent neighborhood structures and provide decentralized certificates for global exponential stability and safety. Based on the certificates, we further develop a scalable training and verification framework that jointly synthesizes controllers and neural certificates via a constrained optimization objective, and leverages a sufficient condition to ensure formal guarantees considering modeling error. To improve scalability, we introduce a structural reuse mechanism to transfer controllers and certificates between substructure-isomorphic systems. The proposed methodology is validated with extensive experiments on multi-robot coordination and vehicle platoons. Results demonstrate that our framework ensures certified cooperative reach-while-avoid while maintaining strong control performance.

eess.SY↗

arXiv2025

Generative design and validation of therapeutic peptides for glioblastoma based on a potential target ATP5A

Glioblastoma (GBM) remains the most aggressive tumor, urgently requiring novel therapeutic strategies. Here, we present a dry-to-wet framework combining generative modeling and experimental validation to optimize peptides targeting ATP5A, a potential peptide-binding protein for GBM. Our framework introduces the first lead-conditioned generative model, which focuses exploration on geometrically relevant regions around lead peptides and mitigates the combinatorial complexity of de novo methods. Specifically, we propose POTFlow, a \underline{P}rior and \underline{O}ptimal \underline{T}ransport-based \underline{Flow}-matching model for peptide optimization. POTFlow employs secondary structure information (e.g., helix, sheet, loop) as geometric constraints, which are further refined by optimal transport to produce shorter flow paths. With this design, our method achieves state-of-the-art performance compared with five popular approaches. When applied to GBM, our method generates peptides that selectively inhibit cell viability and significantly prolong survival in a patient-derived xenograft (PDX) model. As the first lead peptide-conditioned flow matching model, POTFlow holds strong potential as a generalizable framework for therapeutic peptide design.

q-bio.BM↗

arXiv2025

Prior-Guided Flow Matching for Target-Aware Molecule Design with Learnable Atom Number

Structure-based drug design (SBDD), aiming to generate 3D molecules with high binding affinity toward target proteins, is a vital approach in novel drug discovery. Although recent generative models have shown great potential, they suffer from unstable probability dynamics and mismatch between generated molecule size and the protein pockets geometry, resulting in inconsistent quality and off-target effects. We propose PAFlow, a novel target-aware molecular generation model featuring prior interaction guidance and a learnable atom number predictor. PAFlow adopts the efficient flow matching framework to model the generation process and constructs a new form of conditional flow matching for discrete atom types. A protein-ligand interaction predictor is incorporated to guide the vector field toward higher-affinity regions during generation, while an atom number predictor based on protein pocket information is designed to better align generated molecule size with target geometry. Extensive experiments on the CrossDocked2020 benchmark show that PAFlow achieves a new state-of-the-art in binding affinity (up to -8.31 Avg. Vina Score), simultaneously maintains favorable molecular properties.

cs.LG↗

arXiv2025

Platoon-Centric Green Light Optimal Speed Advisory Using Safe Reinforcement Learning

With recent advancements in Connected Autonomous Vehicles (CAVs), Green Light Optimal Speed Advisory (GLOSA) emerges as a promising eco-driving strategy to reduce the number of stops and idle time at intersections, thereby reducing energy consumption and emissions. Existing studies typically improve energy and travel efficiency for individual CAVs without considering their impacts on the entire mixed-traffic platoon, leading to inefficient traffic flow. While Reinforcement Learning (RL) has the potential to achieve platoon-level control in a mixed-traffic environment, the training of RL is still challenged by (i) car-following safety, i.e., CAVs should not collide with their immediate preceding vehicles, and (ii) red-light safety, i.e., CAVs should not run red lights. To address these challenges, this paper develops a platoon-centric, safe RL-based GLOSA system that uses a multi-agent controller to optimize CAV speed while achieving a balance between energy consumption and travel efficiency. We further incorporate Control Barrier Functions (CBFs) into the RL-based policy to provide explicit safety guarantees in terms of car-following safety and red-light safety. Our simulation results illustrate that our proposed method outperforms state-of-the-art methods in terms of driving safety and platoon energy consumption.

eess.SY↗

arXiv2025

Scalable Synthesis and Verification of String Stable Neural Certificates for Interconnected Systems

Ensuring string stability is critical for the safety and efficiency of large-scale interconnected systems. Although learning-based controllers (e.g., those based on reinforcement learning) have demonstrated strong performance in complex control scenarios, their black-box nature hinders formal guarantees of string stability. To address this gap, we propose a novel verification and synthesis framework that integrates discrete-time scalable input-to-state stability (sISS) with neural network verification to formally guarantee string stability in interconnected systems. Our contributions are four-fold. First, we establish a formal framework for synthesizing and robustly verifying discrete-time scalable input-to-state stability (sISS) certificates for neural network-based interconnected systems. Specifically, our approach extends the notion of sISS to discrete-time settings, constructs neural sISS certificates, and introduces a verification procedure that ensures string stability while explicitly accounting for discrepancies between the true dynamics and their neural approximations. Second, we establish theoretical foundations and algorithms to scale the training and verification pipeline to large-scale interconnected systems. Third, we extend the framework to handle systems with external control inputs, thereby allowing the joint synthesis and verification of neural certificates and controllers. Fourth, we validate our approach in scenarios of mixed-autonomy platoons, drone formations, and microgrids. Numerical simulations show that the proposed framework not only guarantees sISS with minimal degradation in control performance but also efficiently trains and verifies controllers for large-scale interconnected systems under specific practical conditions.

eess.SY↗

arXiv2025

Agile Decision-Making and Safety-Critical Motion Planning for Emergency Autonomous Vehicles

Efficiency is critical for autonomous vehicles (AVs), especially for emergency AVs. However, most existing methods focus on regular vehicles, overlooking the distinct strategies required by emergency vehicles to address the challenge of maximizing efficiency while ensuring safety. In this paper, we propose an Integrated Agile Decision-Making with Active and Safety-Critical Motion Planning System (IDEAM). IDEAM focuses on enabling emergency AVs, such as ambulances, to actively attain efficiency in dense traffic scenarios with safety in mind. Firstly, the speed-centric decision-making algorithm named the long short-term spatio-temporal graph-centric decision-making (LSGM) is given. LSGM comprises conditional depth-first search (C-DFS) for multiple paths generation as well as methods for speed gains and risk evaluation for path selection, which presents a robust algorithm for high efficiency and safety consideration. Secondly, with an output path from LSGM, the motion planner reconsiders environmental conditions to decide constraints states for the final planning stage, among which the lane-probing state is designed for actively attaining spatial and speed advantage. Thirdly, under the Frenet-based model predictive control (MPC) framework with final constraints state and selected path, the safety-critical motion planner employs decoupled discrete control barrier functions (DCBFs) and linearized discrete-time high-order control barrier functions (DHOCBFs) to model the constraints associated with different driving behaviors, making the optimal optimization problem convex. Finally, we extensively validate our system using scenarios from a randomly synthetic dataset, demonstrating its capability to achieve speed benefits and assure safety simultaneously.

cs.RO↗

arXiv2025

Interaction-Aware Parameter Privacy-Preserving Data Sharing in Coupled Systems via Particle Filter Reinforcement Learning

This paper addresses the problem of parameter privacy-preserving data sharing in coupled systems, where a data provider shares data with a data user but wants to protect its sensitive parameters. The shared data affects not only the data user's decision-making but also the data provider's operations through system interactions. To trade off control performance and privacy, we propose an interaction-aware privacy-preserving data sharing approach. Our approach generates distorted data by minimizing a combination of (i) mutual information, quantifying privacy leakage of sensitive parameters, and (ii) the impact of distorted data on the data provider's control performance, considering the interactions between stakeholders. The optimization problem is formulated into a Bellman equation and solved by a particle filter reinforcement learning (RL)-based approach. Compared to existing RL-based methods, our formulation significantly reduces history dependency and efficiently handles scenarios with continuous state space. Validated in a mixed-autonomy platoon scenario, our method effectively protects sensitive driving behavior parameters of human-driven vehicles (HDVs) against inference attacks while maintaining negligible impact on fuel efficiency.

eess.SY↗

arXiv2024

Control-Aware Trajectory Predictions for Communication-Efficient Drone Swarm Coordination in Cluttered Environments

Swarms of Unmanned Aerial Vehicles (UAV) have demonstrated enormous potential in many industrial and commercial applications. However, before deploying UAVs in the real world, it is essential to ensure they can operate safely in complex environments, especially with limited communication capabilities. To address this challenge, we propose a control-aware learning-based trajectory prediction algorithm that can enable communication-efficient UAV swarm control in a cluttered environment. Specifically, our proposed algorithm can enable each UAV to predict the planned trajectories of its neighbors in scenarios with various levels of communication capabilities. The predicted planned trajectories will serve as input to a distributed model predictive control (DMPC) approach. The proposed algorithm combines (1) a trajectory prediction model based on EvolveGCN, a Graph Convolutional Network (GCN) that can handle dynamic graphs, which is further enhanced by compressed messages from adjacent UAVs, and (2) a KKT-informed training approach that applies the Karush-Kuhn-Tucker (KKT) conditions in the training process to encode DMPC information into the trained neural network. We evaluate our proposed algorithm in a funnel-like environment. Results show that the proposed algorithm outperforms state-of-the-art benchmarks, providing close-to-optimal control performance and robustness to limited communication capabilities and measurement noises.

cs.RO↗

arXiv2024

Enforcing Cooperative Safety for Reinforcement Learning-based Mixed-Autonomy Platoon Control

It is recognized that the control of mixed-autonomy platoons comprising connected and automated vehicles (CAVs) and human-driven vehicles (HDVs) can enhance traffic flow. Among existing methods, Multi-Agent Reinforcement Learning (MARL) appears to be a promising control strategy because it can manage complex scenarios in real time. However, current research on MARL-based mixed-autonomy platoon control suffers from several limitations. First, existing MARL approaches address safety by penalizing safety violations in the reward function, thus lacking theoretical safety guarantees due to the black-box nature of RL. Second, few studies have explored the cooperative safety of multi-CAV platoons, where CAVs can be coordinated to further enhance the system-level safety involving the safety of both CAVs and HDVs. Third, existing work tends to make an unrealistic assumption that the behavior of HDVs and CAVs is publicly known and rationale. To bridge the research gaps, we propose a safe MARL framework for mixed-autonomy platoons. Specifically, this framework (i) characterizes cooperative safety by designing a cooperative Control Barrier Function (CBF), enabling CAVs to collaboratively improve the safety of the entire platoon, (ii) provides a safety guarantee to the MARL-based controller by integrating the CBF-based safety constraints into MARL through a differentiable quadratic programming (QP) layer, and (iii) incorporates a conformal prediction module that enables each CAV to estimate the unknown behaviors of the surrounding vehicles with uncertainty qualification. Simulation results show that our proposed control strategy can effectively enhance the system-level safety through CAV cooperation of a mixed-autonomy platoon with a minimal impact on control performance.

eess.SY↗

arXiv2024

Interaction-Aware Trajectory Prediction for Safe Motion Planning in Autonomous Driving: A Transformer-Transfer Learning Approach

A critical aspect of safe and efficient motion planning for autonomous vehicles (AVs) is to handle the complex and uncertain behavior of surrounding human-driven vehicles (HDVs). Despite intensive research on driver behavior prediction, existing approaches typically overlook the interactions between AVs and HDVs assuming that HDV trajectories are not affected by AV actions. To address this gap, we present a transformer-transfer learning-based interaction-aware trajectory predictor for safe motion planning of autonomous driving, focusing on a vehicle-to-vehicle (V2V) interaction scenario consisting of an AV and an HDV. Specifically, we construct a transformer-based interaction-aware trajectory predictor using widely available datasets of HDV trajectory data and further transfer the learned predictor using a small set of AV-HDV interaction data. Then, to better incorporate the proposed trajectory predictor into the motion planning module of AVs, we introduce an uncertainty quantification method to characterize the errors of the predictor, which are integrated into the path-planning process. Our experimental results demonstrate the value of explicitly considering interactions and handling uncertainties.

cs.RO↗

arXiv2024

A Printed Microscopic Universal Gradient Interface for Super Stretchable Strain-Insensitive Bioelectronics

Stretchable electronics capable of conforming to nonplanar and dynamic human body surfaces are central for creating implantable and on-skin devices for high-fidelity monitoring of diverse physiological signals. While various strategies have been developed to produce stretchable devices, the signals collected from such devices are often highly sensitive to local strain, resulting in inevitable convolution with surface strain-induced motion artifacts that are difficult to distinguish from intrinsic physiological signals. Here we report all-printed super stretchable strain-insensitive bioelectronics using a unique universal gradient interface (UGI) to bridge the gap between soft biomaterials and stiff electronic materials. Leveraging a versatile aerosol-based multi-materials printing technique that allows precise spatial control over the local stiffnesses with submicron resolution, the UGI enables strain-insensitive electronic devices with negligible resistivity changes under a 180% stretch ratio. We demonstrate various stretchable devices directly printed on the UGI for on-skin health monitoring with high signal quality and near perfect immunity to motion artifacts, including semiconductor-based photodetectors for sensing blood oxygen saturation levels and metal-based temperature sensors. The concept in this work will significantly simplify the fabrication and accelerate the development of a broad range of wearable and implantable bioelectronics for real-time health monitoring and personalized therapeutics.

physics.med-ph↗

arXiv2024

A Parameter Privacy-Preserving Strategy for Mixed-Autonomy Platoon Control

It has been demonstrated that leading cruise control (LCC) can improve the operation of mixed-autonomy platoons by allowing connected and automated vehicles (CAVs) to make longitudinal control decisions based on the information provided by surrounding vehicles. However, LCC generally requires surrounding human-driven vehicles (HDVs) to share their real-time states, which can be used by adversaries to infer drivers' car-following behavior, potentially leading to financial losses or safety concerns. This paper aims to address such privacy concerns and protect the behavioral characteristics of HDVs by devising a parameter privacy-preserving approach for mixed-autonomy platoon control. First, we integrate a parameter privacy filter into LCC to protect sensitive car-following parameters. The privacy filter allows each vehicle to generate seemingly realistic pseudo states by distorting the true parameters to pseudo parameters, which can protect drivers' privacy in behavioral parameters without significantly influencing the control performance. Second, to enhance the reliability and practicality of the privacy filter within LCC, we first introduce an individual-level parameter privacy preservation constraint to the privacy filter, focusing on the privacy level of each individual parameter pair. Subsequently, we extend the current approach to accommodate continuous parameter spaces through a neural network estimator. Third, analysis of head-to-tail string stability reveals the potential impact of privacy filters in degrading mixed traffic flow performance. Simulation shows that this approach can effectively trade off privacy and control performance in LCC. We further demonstrate the benefit of such an approach in networked systems, i.e., by applying the privacy filter to a preceding vehicle, one can also achieve a certain level of privacy for the following vehicle.

eess.SY↗

arXiv2024

Enhancing System-Level Safety in Mixed-Autonomy Platoon via Safe Reinforcement Learning

Connected and automated vehicles (CAVs) have recently gained prominence in traffic research due to advances in communication technology and autonomous driving. Various longitudinal control strategies for CAVs have been developed to enhance traffic efficiency, stability, and safety in mixed-autonomy scenarios. Deep reinforcement learning (DRL) is one promising strategy for mixed-autonomy platoon control, thanks to its capability of managing complex scenarios in real time after sufficient offline training. However, there are three research gaps for DRL-based mixed-autonomy platoon control: (i) the lack of theoretical collision-free guarantees, (ii) the widely adopted but impractical assumption of skilled and rational drivers who will not collide with preceding vehicles, and (iii) the strong assumption of a known human driver model. To address these research gaps, we propose a safe DRL-based controller that can provide a system-level safety guarantee for mixed-autonomy platoon control. First, we combine control barrier function (CBF)-based safety constraints and DRL via a quadratic programming (QP)-based differentiable neural network layer to provide theoretical safety guarantees. Second, we incorporate system-level safety constraints into our proposed method to account for the safety of both CAVs and the following HDVs to address the potential collisions due to irrational human driving behavior. Third, we devise a learning-based system identification approach to estimate the unknown human car-following behavior in the real system. Simulation results demonstrate that our proposed method effectively ensures CAV safety and improves HDV safety in mixed platoon environments while simultaneously enhancing traffic capacity and string stability.

eess.SY↗

arXiv2023

Signatures of Chiral Superconductivity in Chiral Molecule Intercalated Tantalum Disulfide

Chiral superconductors, a unique class of unconventional superconductors in which the complex superconducting order parameter winds clockwise or counter-clockwise in the momentum space, represent a topologically non-trivial system with direct implications for topological quantum computing. Intrinsic chiral superconductors are extremely rare, with only a few arguable examples including heavy fermion metals (UTe$_2$, UPt$_3$) and perovskite superconductor Sr$_2$RuO$_4$. Chiral molecules with neither mirror nor inversion symmetry have been widely investigated, in which the spin degeneracy may be lifted by the molecular chirality. Thus, a combination of superconductivity with chiral molecules may lead to a spin-polarized ground state for realizing chiral superconductivity. Herein we report the first investigation of unconventional superconductivity in chiral molecule intercalated tantalum disulfide (TaS$_2$) and reveal key signatures of chiral superconductivity. Little-Parks measurements demonstrate a robust and reproducible half-flux quantum phase shift in both left- and right-handed chiral molecule intercalated TaS$_2$, which is absent in pristine TaS$_2$ or achiral molecule intercalated TaS$_2$, highlighting the essential role of molecular chirality in inducing unconventional superconductivity. The robust half-flux quantum phase shift demonstrates unconventional superconductivity and constitutes strong evidence supporting a chiral superconducting ordering parameter. Critical current measurements at lower temperature reveal a peculiar asymmetric phase shift under opposite supercurrent, with a relative phase difference approaching the unity of π at below 0.5 K, further supporting topologically non-trivial superconductivity. Our study signifies the potential of hybrid superlattices with intriguing coupling between the crystalline atomic layers and the self-assembled molecular layers.

cond-mat.supr-con↗