arXiv subjects

Yifan Xue

Publications and source records attributed to Yifan Xue.

10 recordsLinked to original sources

arXiv2026

Probabilistic Contrastive Pretraining for Multi-task ADME Property Prediction

Accurate prediction of absorption, distribution, metabolism, and excretion (ADME) properties is critical to drug discovery, but remains challenging because ADME endpoints are noisy, interdependent, and often data-limited. We propose a molecular graph-transformer pretraining framework that combines chemistry-specific self-supervision with contrastive mutual information machine learning (cMIM). Our method encodes molecular graphs into latent variables, reconstructs SMILES strings from the graph-derived latent codes, and augments the contrastive objective with domain-specific self-supervised chemistry tasks. Rather than treating these tasks as auxiliary regularizers with separately tuned loss weights, we formulate reconstruction, contrastive discrimination, and chemistry-specific supervision as unit-weighted log-probability factors in a single probabilistic latent-variable objective. For fine-tuning, we propose a multi-task GNN readout architecture with task-specific multilayer perceptron heads, preserving shared representation learning while mitigating negative transfer and improving the modeling of heterogeneous, nonlinear task relationships. Across Biogen, ExpansionRX, and ChEMBL-MT, the resulting Contrastive KERMT pretraining improves over the KERMT baseline by 7.6%, 9.9%, and 9.5% respectively (averaged over significantly-improved endpoints). Adding ADME-adjacent molecules to the pretraining corpus further improves transfer, and the contrastive component sharpens chemically meaningful latent neighborhoods.

cs.LG↗

arXiv2026

N3P: Accelerated Automated Parking via a Learning-Based Naturalistic Three-Stage Scheme

Autonomous parking requires efficient path planning that ensures kinematic feasibility and collision avoidance in constrained environments. Hybrid A* is widely used but computationally expensive, while reinforcement learning (RL) methods lack reliability and often struggle with long-horizon geometric constraints, leading to suboptimal trajectories. We present N3P, a fast learning-based three-stage framework for automated parking. By introducing an intermediate preparatory pose and using a learning module to predict it, N3P decomposes the maneuver into simpler subproblems, thereby reducing computational complexity and accelerating path generation. We validate the framework by integrating it with Hybrid A* algorithms. Experiments in perpendicular and parallel parking scenarios show that N3P-enhanced Hybrid A* speeds up planning by more than 80%. It also outperforms RL baselines in success rate and trajectory quality, producing shorter trajectories with fewer gear changes, while achieving comparable or lower planning time in most cases.

cs.RO↗

arXiv2026

Proactive Local-Minima-Free Robot Navigation: Blending Motion Prediction with Safe Control

This work addresses the challenge of safe and efficient mobile robot navigation in complex dynamic environments with concave moving obstacles. Reactive safe controllers like Control Barrier Functions (CBFs) design obstacle avoidance strategies based only on the current states of the obstacles, risking future collisions. To alleviate this problem, we use Gaussian processes to learn barrier functions online from multimodal motion predictions of obstacles generated by neural networks trained with energy-based learning. The learned barrier functions are then fed into quadratic programs using modulated CBFs (MCBFs), a local-minimum-free version of CBFs, to achieve safe and efficient navigation. The proposed framework makes two key contributions. First, it develops a prediction-to-barrier function online learning pipeline. Second, it introduces an autonomous parameter tuning algorithm that adapts MCBFs to deforming, prediction-based barrier functions. The framework is evaluated in both simulations and real-world experiments, consistently outperforming baselines and demonstrating superior safety and efficiency in crowded dynamic environments.

cs.RO↗

arXiv2026

RNBF: Real-Time RGB-D Based Neural Barrier Functions for Safe Robotic Navigation

Autonomous safe navigation in unstructured and novel environments poses significant challenges, especially when environment information can only be provided through low-cost vision sensors. Although safe reactive approaches have been proposed to ensure robot safety in complex environments, many base their theory off the assumption that the robot has prior knowledge on obstacle locations and geometries. In this paper, we present a real-time, vision-based framework that constructs continuous, first-order differentiable Signed Distance Fields (SDFs) of unknown environments entirely online, without any pre-training, and is fully compatible with established SDF-based reactive controllers. To achieve robust performance under practical sensing conditions, our approach explicitly accounts for noise in affordable RGB-D cameras, refining the neural SDF representation online for smoother geometry and stable gradient estimates. We validate the proposed method in simulation and real-world experiments using a Fetch robot. Videos and supplementary material are available at https://satyajeetburla.github.io/rnbf/.

cs.RO↗

arXiv2026

No Minima, No Collisions: Combining Modulation and Control Barrier Function Strategies for Feasible Dynamic Collision Avoidance

Control Barrier Function Quadratic Programs (CBF-QPs) have become a central tool for real-time safety-critical control due to their applicability to general control-affine systems and their ability to enforce constraints through optimization. Yet, they often generate trajectories with undesirable local minima that prevent convergence to goals. On the other hand, Modulation of Dynamical Systems (Mod-DS) methods (including normal, reference, and on-manifold variants) reshape nominal vector fields geometrically and achieve obstacle avoidance with few or even no local minima. However, Mod-DS provides no straightforward mechanism for handling input constraints and remains largely restricted to fully actuated systems. In this paper, we revisit the theoretical foundations of both approaches and show that, despite their seemingly different constructions, the normal Mod-DS is a special case of the CBF-QP, and the reference Mod-DS is linked to the CBF-QP through a single shared equation. These connections motivate our Modulated CBF-QP (MCBF-QP) framework, which introduces reference and on-manifold modulation variants that reduce or fully eliminate the spurious equilibria inherent to CBF-QPs for general control-affine systems operating in dynamic, cluttered environments. We validate the proposed controllers in simulated hospital settings and in real-world experiments on fully actuated Ridgeback robots and underactuated Fetch platforms. Across all evaluations, Modulated CBF-QPs consistently outperform standard CBF-QPs on every performance metric.

cs.RO↗

arXiv2025

Gradient Field-Based Dynamic Window Approach for Collision Avoidance in Complex Environments

For safe and flexible navigation in multi-robot systems, this paper presents an enhanced and predictive sampling-based trajectory planning approach in complex environments, the Gradient Field-based Dynamic Window Approach (GF-DWA). Building upon the dynamic window approach, the proposed method utilizes gradient information of obstacle distances as a new cost term to anticipate potential collisions. This enhancement enables the robot to improve awareness of obstacles, including those with non-convex shapes. The gradient field is derived from the Gaussian process distance field, which generates both the distance field and gradient field by leveraging Gaussian process regression to model the spatial structure of the environment. Through several obstacle avoidance and fleet collision avoidance scenarios, the proposed GF-DWA is shown to outperform other popular trajectory planning and control methods in terms of safety and flexibility, especially in complex environments with non-convex obstacles.

cs.RO↗

arXiv2025

Joint Task Offloading and Resource Allocation in Low-Altitude MEC via Graph Attention Diffusion

With the rapid development of the low-altitude economy, air-ground integrated multi-access edge computing (MEC) systems are facing increasing demands for real-time and intelligent task scheduling. In such systems, task offloading and resource allocation encounter multiple challenges, including node heterogeneity, unstable communication links, and dynamic task variations. To address these issues, this paper constructs a three-layer heterogeneous MEC system architecture for low-altitude economic networks, encompassing aerial and ground users as well as edge servers. The system is systematically modeled from the perspectives of communication channels, computational costs, and constraint conditions, and the joint optimization problem of offloading decisions and resource allocation is uniformly abstracted into a graph-structured modeling task. On this basis, we propose a graph attention diffusion-based solution generator (GADSG). This method integrates the contextual awareness of graph attention networks with the solution distribution learning capability of diffusion models, enabling joint modeling and optimization of discrete offloading variables and continuous resource allocation variables within a high-dimensional latent space. We construct multiple simulation datasets with varying scales and topologies. Extensive experiments demonstrate that the proposed GADSG model significantly outperforms existing baseline methods in terms of optimization performance, robustness, and generalization across task structures, showing strong potential for efficient task scheduling in dynamic and complex low-altitude economic network environments.

cs.NI↗

arXiv2025

ADMM-MCBF-LCA: A Layered Control Architecture for Safe Real-Time Navigation

We consider the problem of safe real-time navigation of a robot in a dynamic environment with moving obstacles of arbitrary smooth geometries and input saturation constraints. We assume that the robot detects and models nearby obstacle boundaries with a short-range sensor and that this detection is error-free. This problem presents three main challenges: i) input constraints, ii) safety, and iii) real-time computation. To tackle all three challenges, we present a layered control architecture (LCA) consisting of an offline path library generation layer, and an online path selection and safety layer. To overcome the limitations of reactive methods, our offline path library consists of feasible controllers, feedback gains, and reference trajectories. To handle computational burden and safety, we solve online path selection and generate safe inputs that run at 100 Hz. Through simulations on Gazebo and Fetch hardware in an indoor environment, we evaluate our approach against baselines that are layered, end-to-end, or reactive. Our experiments demonstrate that among all algorithms, only our proposed LCA is able to complete tasks such as reaching a goal, safely. When comparing metrics such as safety, input error, and success rate, we show that our approach generates safe and feasible inputs throughout the robot execution.

cs.RO↗

arXiv2025

Diffusion Models as Network Optimizers: Explorations and Analysis

Network optimization is a fundamental challenge in the Internet of Things (IoT) network, often characterized by complex features that make it difficult to solve these problems. Recently, generative diffusion models (GDMs) have emerged as a promising new approach to network optimization, with the potential to directly address these optimization problems. However, the application of GDMs in this field is still in its early stages, and there is a noticeable lack of theoretical research and empirical findings. In this study, we first explore the intrinsic characteristics of generative models. Next, we provide a concise theoretical proof and intuitive demonstration of the advantages of generative models over discriminative models in network optimization. Based on this exploration, we implement GDMs as optimizers aimed at learning high-quality solution distributions for given inputs, sampling from these distributions during inference to approximate or achieve optimal solutions. Specifically, we utilize denoising diffusion probabilistic models (DDPMs) and employ a classifier-free guidance mechanism to manage conditional guidance based on input parameters. We conduct extensive experiments across three challenging network optimization problems. By investigating various model configurations and the principles of GDMs as optimizers, we demonstrate the ability to overcome prediction errors and validate the convergence of generated solutions to optimal solutions. We provide code and data at https://github.com/qiyu3816/DiffSG.

cs.LG↗

arXiv2019

Supervised Vector Quantized Variational Autoencoder for Learning Interpretable Global Representations

Learning interpretable representations of data remains a central challenge in deep learning. When training a deep generative model, the observed data are often associated with certain categorical labels, and, in parallel with learning to regenerate data and simulate new data, learning an interpretable representation of each class of data is also a process of acquiring knowledge. Here, we present a novel generative model, referred to as the Supervised Vector Quantized Variational AutoEncoder (S-VQ-VAE), which combines the power of supervised and unsupervised learning to obtain a unique, interpretable global representation for each class of data. Compared with conventional generative models, our model has three key advantages: first, it is an integrative model that can simultaneously learn a feature representation for individual data point and a global representation for each class of data; second, the learning of global representations with embedding codes is guided by supervised information, which clearly defines the interpretation of each code; and third, the global representations capture crucial characteristics of different classes, which reveal similarity and differences of statistical structures underlying different groups of data. We evaluated the utility of S-VQ-VAE on a machine learning benchmark dataset, the MNIST dataset, and on gene expression data from the Library of Integrated Network-Based Cellular Signatures (LINCS). We proved that S-VQ-VAE was able to learn the global genetic characteristics of samples perturbed by the same class of perturbagen (PCL), and further revealed the mechanism correlations between PCLs. Such knowledge is crucial for promoting new drug development for complex diseases like cancer.

cs.LG↗