arXiv subjects
Publications and source records attributed to Jiachen Li.
Over the past decade, the Python-based Simulations of Chemistry Framework (PySCF) has developed into a widely used open-source platform for electronic structure theory and quantum chemical method development. This article reviews the major advances since the previous overview in 2020, covering new modules and methodology, infrastructure changes, and performance benchmarks.
Learning-based adaptation of Control Barrier Function (CBF) parameters offers a promising path toward safe autonomous navigation that balances conservatism with performance. Yet the accuracy of the underlying safety predictor is ultimately constrained by training data quality, and no prior work has formally characterized how prediction errors propagate through the adaptive pipeline to degrade closed-loop safety guarantees. We introduce Data-Attributed Adaptive CBF (DA-CBF), a framework that integrates TracIn-based data attribution into adaptive CBF learning. Our theoretical contributions are fourfold: (i) corrected two-sided bounds relating the safety-loss surrogate to the CBF constraint margin; (ii) a safety margin preservation theorem showing that prediction error induces quantifiable margin degradation and, via a smooth parameter selector, yields a genuine closed-loop forward invariance guarantee not conditioned on a fixed trajectory; (iii) a CBF-QP constraint perturbation bound that links prediction accuracy directly to recursive feasibility; and (iv) a principled leave-one-out justification for influence-based data curation under explicit smoothness assumptions. On a DynamicUnicycle2D benchmark, DA-CBF reduces prediction RMSE by 35.6\%, expands the certified safe operating set by 39\%, and achieves collision-free navigation in a 16-obstacle environment where the uncurated baseline incurs 3 collisions.
We demonstrate that gradient-based data valuation produces curriculum orderings that significantly outperform metadata-based heuristics for training game-theoretic motion planners. Specifically, we apply TracIn gradient-similarity scoring to GameFormer on the nuPlan benchmark and construct a curriculum that weights training scenarios by their estimated contribution to validation loss reduction. Across three random seeds, the TracIn-weighted curriculum achieves a mean planning ADE of $1.704\pm0.029$\,m, significantly outperforming the metadata-based interaction-difficulty curriculum ($1.822\pm0.014$\,m; paired $t$-test $p=0.021$, Cohen's $d_z=3.88$) while exhibiting lower variance than the uniform baseline ($1.772\pm0.134$\,m). Our analysis reveals that TracIn scores and scenario metadata are nearly orthogonal (Spearman $ρ=-0.014$), indicating that gradient-based valuation captures training dynamics invisible to hand-crafted features. We further show that gradient-based curriculum weighting succeeds where hard data selection fails: TracIn-curated 20\% subsets degrade performance by $2\times$, whereas full-data curriculum weighting with the same scores yields the best results. These findings establish gradient-based data valuation as a practical tool for improving sample efficiency in game-theoretic planning.
Diffusion-based trajectory optimization has emerged as a powerful planning paradigm, but existing methods require either learned score networks trained on large datasets or analytical dynamics models for score computation. We introduce \emph{Behavioral Score Diffusion} (BSD), a training-free and model-free trajectory planner that computes the diffusion score function directly from a library of trajectory data via kernel-weighted estimation. At each denoising step, BSD retrieves relevant trajectories using a triple-kernel weighting scheme -- diffusion proximity, state context, and goal relevance -- and computes a Nadaraya-Watson estimate of the denoised trajectory. The diffusion noise schedule naturally controls kernel bandwidths, creating a multi-scale nonparametric regression: broad averaging of global behavioral patterns at high noise, fine-grained local interpolation at low noise. This coarse-to-fine structure handles nonlinear dynamics without linearization or parametric assumptions. Safety is preserved by applying shielded rollout on kernel-estimated state trajectories, identical to existing model-based approaches. We evaluate BSD on four robotic systems of increasing complexity (3D--6D state spaces) in a parking scenario. BSD with fixed bandwidth achieves 98.5\% of the model-based baseline's average reward across systems while requiring no dynamics model, using only 1{,}000 pre-collected trajectories. BSD substantially outperforms nearest-neighbor retrieval (18--63\% improvement), confirming that the diffusion denoising mechanism is essential for effective data-driven planning.
ECG digitization could unlock billions of archived clinical records, yet existing methods collapse on real-world images despite strong benchmark numbers. We introduce \textbf{VLM-in-the-Loop}, a plug-in quality assurance module that wraps any digitization backend with closed-loop VLM feedback via a standardized interface, requiring no modification to the underlying digitizer. The core mechanism is \textbf{tool grounding}: anchoring VLM assessment in quantitative evidence from domain-specific signal analysis tools. In a controlled ablation on 200 records with paired ground truth, tool grounding raises verdict consistency from 71\% to 89\% and doubles fidelity separation ($Δ$PCC 0.03 $\rightarrow$ 0.08), with the effect replicating across three VLMs (Claude Opus~4, GPT-4o, Gemini~2.5 Pro), confirming a pattern-level rather than model-specific gain. Deployed across four backends, the module improves every one: 29.4\% of borderline leads improved on our pipeline; 41.2\% of failed limb leads recovered on ECG-Digitiser; valid leads per image doubled on Open-ECG-Digitizer (2.5 $\rightarrow$ 5.8). On 428 real clinical HCM images, the integrated system reaches 98.0\% Excellent quality. Both the plug-in architecture and tool-grounding mechanism are domain-parametric, suggesting broader applicability wherever quality criteria are objectively measurable.
Referring image segmentation aims to localize and segment a target object in an image based on a free-form referring expression. The core challenge lies in effectively bridging linguistic descriptions with object-level visual representations, especially when referring expressions involve detailed attributes and complex inter-object relationships. Existing methods either rely on cross-modal alignment or employ Semantic Segmentation Prompts, but they often lack explicit reasoning mechanisms for grounding language descriptions to target regions in the image. To address these limitations, we propose PPCR, a Progressive Prompt-guided Cross-modal Reasoning framework for referring image segmentation. PPCR explicitly structures the reasoning process as a Semantic Understanding-Spatial Grounding-Instance Segmentation pipeline. Specifically, PPCR first employs multimodal large language models (MLLMs) to generate Semantic Segmentation Prompt that capture key semantic cues of the target object. Based on this semantic context, Spatial Segmentation Prompt are further generated to reason about object location and spatial extent, enabling a progressive transition from semantic understanding to spatial grounding. The Semantic and Spatial Segmentation prompts are then jointly integrated into the segmentation module to guide accurate target localization and segmentation. Extensive experiments on standard referring image segmentation benchmarks demonstrate that PPCR consistently outperforms existing methods. The code will be publicly released to facilitate reproducibility.
Preference-based reinforcement learning can learn effective reward functions from comparisons, but its scalability is constrained by the high cost of oracle feedback. Lightweight vision-language embedding (VLE) models provide a cheaper alternative, but their noisy outputs limit their effectiveness as standalone reward generators. To address this challenge, we propose ROVED, a hybrid framework that combines VLE-based supervision with targeted oracle feedback. Our method uses the VLE to generate segment-level preferences and defers to an oracle only for samples with high uncertainty, identified through a filtering mechanism. In addition, we introduce a parameter-efficient fine-tuning method that adapts the VLE with the obtained oracle feedback in order to improve the model over time in a synergistic fashion. This ensures the retention of the scalability of embeddings and the accuracy of oracles, while avoiding their inefficiencies. Across multiple robotic manipulation tasks, ROVED matches or surpasses prior preference-based methods while reducing oracle queries by up to 80%. Remarkably, the adapted VLE generalizes across tasks, yielding cumulative annotation savings of up to 90%, highlighting the practicality of combining scalable embeddings with precise oracle supervision for preference-based RL.
Human driving behavior is inherently personal, which is shaped by long-term habits and influenced by short-term intentions. Individuals differ in how they accelerate, brake, merge, yield, and overtake across diverse situations. However, existing end-to-end autonomous driving systems either optimize for generic objectives or rely on fixed driving modes, lacking the ability to adapt to individual preferences or interpret natural language intent. To address this gap, we propose Drive My Way (DMW), a personalized Vision-Language-Action (VLA) driving framework that aligns with users' long-term driving habits and adapts to real-time user instructions. DMW learns a user embedding from our personalized driving dataset collected across multiple real drivers and conditions the policy on this embedding during planning, while natural language instructions provide additional short-term guidance. Closed-loop evaluation on the Bench2Drive benchmark demonstrates that DMW improves style instruction adaptation, and user studies show that its generated behaviors are recognizable as each driver's own style, highlighting personalization as a key capability for human-centered autonomous driving. Our data and code are available at https://dmw-cvpr.github.io/.
This paper introduces Smart Predict Then Control (SPC), a control aware refinement procedure for model based control. SPC refines a prediction oriented model by optimizing a surrogate objective that evaluates candidate models through the control actions they induce. For a fixed surrogate variant under unconstrained control, we establish the smoothness of the surrogate, projected gradient convergence at a sublinear rate of order one over K, and a bias decomposition that yields a conditional transfer diagnostic. On a wind disturbed quadrotor trajectory tracking task, Updated SPC reduces tracking RMSE by 70 percent and closed loop cost by 42 percent relative to the nominal baseline.
Real time model based control of high dimensional nonlinear systems presents severe computational challenges. Conventional reduced order model control relies heavily on expert tuning or parameter adaptation and seldom offers mechanisms for online supervised reconstruction. We introduce AURORA, Autonomous Updating of ROM and Controller via Recursive Adaptation, a supervisory framework that automates ROM based controller design and augments it with diagnostic triggered structural adaptation. Five specialized agents collaborate through iterative generate judge revise cycles, while an Evaluation Agent classifies performance degradation into three operationally distinct categories, subspace inadequacy, parametric drift, and control inadequacy, and routes corrective action to the responsible agent. For linear ROMs, we analytically prove that this classification is correct under mild assumptions and that the supervisory switching cycle preserves exponential stability subject to a dwell time condition. For nonlinear systems, the absence of a universal Lyapunov construction for autonomously discovered ROM structures precludes analogous analytical guarantees, so we validate the same classification empirically. Experiments on eight benchmark systems with state dimensions up to 5177 compare AURORA against expert tuned baselines, gain scheduled control, and online RLS adaptive alternatives. Controlled fault injection experiments confirm 91 percent diagnostic routing accuracy. AURORA achieves 6 to 12 percent tracking improvement over expert baselines and 4 to 5 percent over classical adaptive alternatives.
Data-Enabled Predictive Control (DeePC) has emerged as a powerful framework for controlling unknown systems directly from input-output data. For nonlinear systems, recent work has proposed selecting relevant subsets of data columns based on geometric proximity to the current operating point. However, such proximity-based selection ignores the control objective: different reference trajectories may benefit from different data even at the same operating point. In this paper, we propose a datamodel-based approach that learns a context-dependent influence function mapping the current initial trajectory and reference trajectory to column importance scores. Adapting the linear datamodel framework from machine learning, we model closed-loop cost as a linear function of column inclusion indicators, with coefficients that depend on the control context. Training on closed-loop simulations, our method captures which data columns actually improve tracking performance for specific control tasks. Experimental results demonstrate that task-aware selection substantially outperforms geometry-based heuristics, particularly when using small data subsets.
We extend the Datamodels framework from supervised learning to Model Predictive Path Integral (MPPI) control. Whereas Datamodels estimate sample influence via regression on a fixed dataset, we instead learn to predict influence directly from sample cost features, enabling real-time estimation for newly generated samples without online regression. Our influence predictor is trained offline using influence coefficients computed via the Datamodel framework across diverse MPPI instances, and is then deployed online for efficient sample pruning and adaptive constraint handling. A single learned model simultaneously addresses efficiency and safety: low-influence samples are pruned to reduce computational cost, while monitoring the influence of constraint-violating samples enables adaptive penalty tuning. Experiments on path-tracking with obstacle avoidance demonstrate up to a $5\times$ reduction in the number of samples while maintaining control performance and improving constraint satisfaction.
When a controller is designed from an identified model, its performance ultimately depends on the trajectories used for identification, but pinpointing which ones help or hurt remains an open problem. We bring influence functions, a data attribution tool from machine learning, into this setting by chaining two closed form sensitivity analyses across a regularized least squares identification and an infinite horizon LQR pipeline. On the identification side, the quadratic loss admits an exact leave one trajectory out parameter shift and a reusable first order approximation with a Neumann series error bound. On the control side, we implicitly differentiate through the DARE via its discrete Lyapunov structure and compress the cost gradient to a single adjoint Lyapunov solve. The resulting scores track true LOTO retraining with Pearson correlations above 0.99 and speedups of 7 to 60 times on linear systems of dimension 2 to 10.
Data Enabled Predictive Control (DeePC) is an established model free approach to predictive control, but it faces two open challenges: computational complexity that scales cubically with dataset size and performance degradation when data are corrupted. This paper introduces Robust Data Selection DeePC (RDS DeePC), a framework that addresses both obstacles through influence function analysis. We derive a sensitivity score quantifying the leverage each trajectory segment exerts on the optimization solution and prove that high sensitivity segments correspond to outliers while low sensitivity segments represent consistent data. Selecting low sensitivity segments thus yields both computational efficiency and automatic outlier filtering without requiring data quality labels. For nonlinear systems, we extend the framework via a two stage online selection approach accelerated by the LiSSA algorithm. Experiments on four systems of increasing complexity including a DC motor, an inverted pendulum, a planar quadrotor UAV tracking a figure 8 trajectory, and a kinematic bicycle vehicle following a figure 8 path demonstrate that RDS DeePC achieves 94 to 97 percent clean data selection and comparable or better tracking performance under 20 percent data corruption.
Autonomous mobile robot fleets must coordinate task allocation and charging under limited shared resources, yet most battery aware planning methods address only a single robot. This paper extends degradation cost aware task planning to a multi robot setting by jointly optimizing task assignment, service sequencing, optional charging decisions, charging mode selection, and charger access while balancing degradation across the fleet. The formulation relies on reduced form degradation proxies grounded in the empirical battery aging literature, capturing both charging mode dependent wear and idle state of charge dependent aging; the bilinear idle aging term is linearized through a disaggregated piecewise McCormick formulation. Tight big M values derived from instance data strengthen the LP relaxation. To manage scalability, we propose a hierarchical matheuristic in which a fleet level master problem coordinates assignments, routes, and charger usage, while robot level subproblems whose integer part decomposes into trivially small independent partition selection problems compute route conditioned degradation schedules. Systematic experiments compare the proposed method against three baselines: a rule based nearest available dispatcher, an energy aware formulation that enforces battery feasibility without modeling degradation, and a charger unaware formulation that accounts for degradation but ignores shared charger capacity limits.
The purpose of multimodal industrial anomaly detection is to detect complex geometric shape defects such as subtle surface deformations and irregular contours that are difficult to detect in 2D-based methods. However, current multimodal industrial anomaly detection lacks the effective use of crucial geometric information like surface normal vectors and 3D shape topology, resulting in low detection accuracy. In this paper, we propose a novel Geometric Prior-based Anomaly Detection network (GPAD). Firstly, we propose a point cloud expert model to perform fine-grained geometric feature extraction, employing differential normal vector computation to enhance the geometric details of the extracted features and generate geometric prior. Secondly, we propose a two-stage fusion strategy to efficiently leverage the complementarity of multimodal data as well as the geometric prior inherent in 3D points. We further propose attention fusion and anomaly regions segmentation based on geometric prior, which enhance the model's ability to perceive geometric defects. Extensive experiments show that our multimodal industrial anomaly detection model outperforms the State-of-the-art (SOTA) methods in detection accuracy on both MVTec-3D AD and Eyecandies datasets.
Neural network controllers trained via behavior cloning are increasingly deployed in cyber-physical systems (CPS), yet practitioners lack tools to trace controller failures back to training data. Existing data attribution methods assume i.i.d.\ data and standard loss targets, ignoring CPS-specific properties: closed-loop dynamics, safety constraints, and temporal trajectory structure. We propose IF-CPS, a modular influence function framework with three CPS-adapted variants: safety influence (attributing constraint violations), trajectory influence (temporal discounting over trajectories), and propagated influence (tracing effects through plant dynamics). We evaluate IF-CPS on six benchmarks across diagnosis, curation, and safety attribution tasks. IF-CPS improves over standard influence functions in the majority of settings, achieving AUROC $1.00$ in Pendulum (5-10\% poisoning), $0.92$ vs.\ $0.50$ in HVAC (10\%), and the strongest constraint-boundary correlation (Spearman $ρ= 0.55$ in Pendulum).
This paper presents a hierarchical two-stage framework for multi-robot task allocation and trajectory optimization in asymmetric task spaces: (1) a sequential auction allocates tasks using closed-form bid functions, and (2) each robot independently solves an optimal control problem for energy-minimal trajectories with a physics-based battery model, followed by a collision avoidance refinement step using pairwise proximity penalties. Event-triggered warm-start rescheduling with bounded trigger frequency handles robot faults, priority arrivals, and energy deviations. Across 505 scenarios with 2-20 robots and up to 100 tasks on three factory layouts, both energy- and distance-based auction variants achieve 11.8% average energy savings over nearest-task allocation, with rescheduling latency under 10 ms. The central finding is that bid-metric performance is regime-dependent: in uniform workspaces, distance bids outperform energy bids by 3.5% (p < 0.05, Wilcoxon) because a 15.7% closed-form approximation error degrades bid ranking accuracy to 87%; however, when workspace friction heterogeneity is sufficient (r < 0.85 energy-distance correlation), a zone-aware energy bid outperforms distance bids by 2-2.4%. These results provide practitioner guidance: use distance bids in near-uniform terrain and energy-aware bids when friction variation is significant.