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Lijun Zhang

Publications and source records attributed to Lijun Zhang.

At least 19 recordsLinked to original sources
arXiv2026

Synthesizing Probabilistic Saturating Counters with Differentially Private Formal Guarantees

Branch predictors improve instruction-level parallelism in modern processors and are commonly modeled using saturating counters. However, classical saturating counters are deterministic and thus vulnerable to side-channel attacks: an attacker can manipulate the counter state and infer the branch direction of a victim process. Probabilistic saturating counters (PSCs) have been proposed to mitigate this leakage by randomizing counter updates, but existing evaluations are mainly empirical. In this paper, we give a formal analysis based on differential privacy (DP): we model PSCs and the corresponding Prime+Probe attack strategies as probabilistic Moore machines, derive optimal attack strategies, and quantify the attacker's distinguishing power through DP. Our DP guarantee applies to the PSC primitive under the Prime+Probe observation model; end-to-end security for a full branch predictor under repeated or adaptive attacks is an important direction for future work. We then synthesize parameters for an enhanced PSC that satisfies a target pure DP guarantee. To evaluate utility, we derive the stationary misprediction rate and validate the theoretical predictions on benchmark programs. Compared to deterministic and existing probabilistic saturating counters, the synthesized PSCs provide formal security guarantees while preserving competitive prediction performance.

cs.CR↗
arXiv2026

PAC Approximation and DIRECT Optimization for Parametric Markov Models

In this paper, we consider the parameter synthesis and optimization problem for parametric Markov decision processes (pMDPs), the extension of classical MDPs where exact probability values are replaced by parametric expressions. Computing the rational function $f_{\lsf}$ that maps parameter valuations to the satisfaction value of a PRCTL property $\lsf$ is a computationally expensive task, particularly for pMDPs where the optimal policy may vary across the parameter space. We adopt the \emph{scenario approach} to efficiently synthesize a probably approximately correct (PAC) approximation $\ApproxFunOfProperty{f}$ of $f_{\lsf}$: by sampling parameter configurations and solving a linear program, we obtain a polynomial approximation whose error margin $\margin$ is guaranteed, with prescribed confidence, for all but an $\errorRate$-fraction of the parameter domain under the sampling distribution. We further show how this PAC framework can be combined with statistical model checking (SMC), enabling the analysis of black-box parametric models. Building on the PAC approximation, we integrate the DIRECT (DIviding RECTangles) algorithm for derivative-free global optimization over the parameter space. We establish conditional optimality-gap guarantees: under explicit Lipschitz and PAC-good-set assumptions, the difference between the true optimum $f_{\lsf}(\parameters^{*})$ and the value found by DIRECT is bounded by a partition-diameter term and, in the PAC case, an additional approximation-error term. An empirical evaluation on 2997 benchmarks focuses on the new DIRECT-based optimization component. The results show that DIRECT variants solve fewer instances than the scenario optimizer, but on their common successful instances they often return slightly better objective values and usually run faster, while remaining close to the scenario values within the PAC margin.

cs.AI↗
arXiv2026

Policy Optimality Measurement for Multi-Vehicle Decision-Making: From Extrinsic Indicators to Intrinsic Quality

Evaluating Multi-Agent Reinforcement Learning (MARL) policies in autonomous driving fundamentally relies on extrinsic statistical indicators (e.g., reward curves and success rates), which often mask intrinsic policy degradation and algorithmic blind spots. To break this black-box evaluation, this letter proposes a novel information-theoretic diagnostic framework. By leveraging a fully converged Monte Carlo Tree Search (MCTS) as an asymptotic oracle, we establish a theoretical ground-truth baseline distribution. We formulate a bounded policy optimality score ($\mathcal{M}_{opt}$) using the forward KL divergence to rigorously penalize fatal collaborative omissions. Crucially, we semantically decouple this metric into lateral and longitudinal dimensions, creating a granular "semantic microscope". Extensive spatial and temporal diagnostics on state-of-the-art MARL architectures and exploration mechanisms demonstrate that our framework conclusively exposes hidden directional biases, identifies temporal average-policy traps, and transforms heuristic hyperparameter tuning into a visually trackable trajectory optimization. This framework establishes a rigorous, model-agnostic standard for benchmarking intrinsic multi-agent policy quality.

cs.LG↗
arXiv2026

Organizing Principles for Moir\'e Quantum Matter

Moir\'e flat bands in van der Waals bilayers are usually discussed through a small set of mechanisms associated with the $\Gamma$ and $K$ valleys of hexagonal crystals, and more recently with $M$-valleys systems. Here we show that this view is incomplete. The momentum-space location and effective local orbital character of the monolayer's band edge, in conjunction with the moir\'e symmetry and the symmetry representations of the resulting bands, provide a general set of organizing variables for the emergent low-energy moir\'e Hamiltonian. Applying fully relaxed first-principles calculations, band unfolding and symmetry-representation analysis to more than 600 commensurate twisted bilayers spanning all 2D lattice classes, we identify several routes to moir\'e quantum matter beyond the conventional single-orbital paradigm. The resulting flat bands realize trigonal, honeycomb, square, checkerboard and kagome-like Hubbard models with single-orbital, multi-orbital and multi-site Hilbert spaces; spin-orbit-coupled multi-orbital flat bands exhibit symmetry-indicated topology beyond the conventional $K$-valley setting; and nonsymmorphic moir\'e symmetries enforce semimetallic flat-band connectivity. Analogous quasi-one-dimensional flat-band structures are found in $M$-valley hexagonal systems and $X$-valley square or rectangular systems resulting from emergent momentum-space nonsymmorphic symmetries. Separately, coupled multi-valley manifolds with kagome-like connectivity are identified in several systems whose parent band edges lie at non-high-symmetry points. These results establish a valley-orbital-symmetry framework for connecting parent-material electronic structure to emergent moir\'e Hamiltonians relevant to correlated, topological and symmetry-enforced moir\'e phases.

cond-mat.mtrl-sci↗
arXiv2026

SAGE-Net: Semantics-Augmented Geometric Encoder for Material Property Prediction

Reliable structure-property modeling is crucial for accelerating materials discovery, where crystal graphs and structure-derived crystallographic descriptions provide complementary geometric and semantic information. Existing multimodal materials models primarily incorporate textual information through post-encoding fusion, latent-space alignment, or attention-based representation interaction mechanisms. However, in most cases, crystallographic semantics are introduced after structural encoding and therefore cannot directly guide the formation of atom-level crystal-graph representations. Here, we present Semantics-Augmented Geometric Encoder Network (SAGE-Net), a flexible multimodal framework that injects description-derived chemical and crystallographic semantics into geometric message passing. SAGE-Net introduces Semantic-Guided Message Passing (SGMP), which gates atom-level updates and enables crystallographic semantics to directly modulate local geometric interactions across multiple graph neural network (GNN) backbones. Across benchmarks covering bandgap, mechanical, transport-related properties, and synthesizability assessment, the SAGE-Net instantiated with different GNN backbones achieves the lowest MAE on eight out of ten JARVIS-DFT regression targets and delivers strong or highly competitive performance against both structure-based and multimodal baselines. For synthesizability assessment, the SAGE-Net demonstrate outstanding classification performance and high recall rates. Interpretability analysis unravels that SAGE-Net effectively captures physically interpretable crystallographic features, viz. space group, dimensionality, polyhedral environments, among others. Together, these results demonstrate SGMP-based SAGE-Net as a general and transferable framework for deeply integrated multimodal materials learning.

cond-mat.mtrl-sci↗
arXiv2026

Beyond Semantic Equivalence: Logical Graphs for LLM Uncertainty Quantification

Large Language Models often produce confidently stated yet unreliable outputs, posing critical challenges for deployment in safety-sensitive applications. Existing uncertainty metrics such as semantic entropy capture agreement at the level of semantic equivalence, but largely ignore the logical relationships between distinct answers. As a result, they tend to overestimate uncertainty and falsely flag hallucinations in settings where generated responses are diverse in form yet logically compatible (e.g., differing only in granularity or specificity). We propose Logical Graph Uncertainty (LGU), a framework that explicitly models implication and incompatibility among answers. LGU aggregates probability mass along entailment chains onto the most specific hypotheses the answers support, measures the entropy of the resulting distribution, and penalizes mutual incompatibility among those hypotheses. Across multiple question-answering benchmarks and model families, LGU ranks first on average among existing uncertainty measures, with its largest gains---up to +7.1\% AUROC and +3.5\% AUARC over semantic entropy---on questions whose sampled answers are logically structured.

cs.AI↗
arXiv2026

Quantum states supported by matroids

In this work, we establish a structural correspondence between quantum states and matroid theory. This connection demonstrates that key properties of quantum states, including entanglement and measurement, can be characterized in purely combinatorial terms via matroids, despite the apparent conceptual distance between these two fields. Using this framework, we show that a matroid-supported state is genuinely entangled when its underlying matroid is connected. Moreover, a uniform superposition over all bases of a matroid is genuinely entangled if and only if the matroid is connected. We also demonstrate that a local measurement in the $Z$-basis on such a state yields another matroid-supported state, whose underlying matroid is a minor of the original one. Inspired by matroid duality, we further propose a notion of quantum state duality, uncovering a deep structural symmetry in state transformations.

quant-ph↗
arXiv2026

Strain-Tunable Shift Current and Magneto-Optical Kerr Effect in Multiferroic Altermagnet Fe2Mo3O8

Altermagnetism has recently emerged as a compelling frontier in spintronics, seamlessly merging the agile tunability of ferromagnets with the hallmark merits of antiferromagnets. As a prototypical polar multiferroic featuring distinctive altermagnetism, Fe2Mo3O8 hosts an ideal playground for exploring the intricate interplay among ferroelectric polarization, altermagnetic order, and spin-dependent responses. Here, employing first-principles calculations, we systematically investigate the coupling among polarization, spin splitting, shift current, and magneto-optical responses in Fe2Mo3O8. Our findings reveal that switching the ferroelectric polarization not only inverts the sign of the shift current but also comprehensively reshapes the momentum-space spin-splitting texture. Furthermore, the shift current and magneto-optical spectrum exhibits strong tunability under mechanical strain. Remarkably, the application of a-axis uniaxial strain breaks the crystalline symmetry, thereby activating a finite magneto-optical Kerr effect that is otherwise forbidden in the pristine phase.

cond-mat.mtrl-sci↗
arXiv2026

Deep-learning Hamiltonian reveals twist-tunable flat bands and nonlinear photocurrents in SrTiO3 moire bilayers

The extension of moire physics to complex oxides offers new ways to manipulate electronic states, but the large oxide moire supercells make systematic first-principles calculations demanding. Here, we combine density functional theory with the E(3)-equivariant deep-learning Hamiltonian framework DeepH-E3 to investigate the twist-angle-dependent electronic structure and optical responses of twisted bilayer SrTiO3. The model is trained on untwisted bilayers with different interlayer-sliding configurations and then applied to commensurate twisted bilayers with twist angles from 8.80 degrees to 53.13 degrees. Compared with the untwisted bilayer, decreasing twist angle systematically flattens the valence bands and leads to nearly dispersionless bands at the smallest angles studied. Based on the predicted Hamiltonians, we evaluate the dielectric response, second-harmonic generation (SHG), shift current, and spin Hall conductivity. The dielectric response and spin Hall conductivity remain close to those of the untwisted bilayer, whereas the nonlinear optical responses are more strongly affected by twisting. SHG is strongly enhanced relative to the weak untwisted response, and the shift current shows a clear twist-angle dependence within the response-calculation range (53.13 degrees-22.62 degrees). These results show that twist engineering can control electronic and optoelectronic responses in oxide moire systems.

cond-mat.mtrl-sci↗
arXiv2026

Simple Supervision Is Hard to Beat: A Bitter Lesson from Sparse Target Labels in Domain-Adaptive Object Detection

Source-free domain adaptive object detection adapts a source-trained detector to an unlabeled target domain, typically through teacher-student self-training with pseudo-labels. We revisit this setting when a small, uniformly sampled subset of target images is labeled. We introduce Random-Target Supervised Mixing (RTSM), a simple anchor that incorporates these annotations through a supervised detection loss while leaving the original unlabeled adaptation branch unchanged. Across evaluations spanning four SFDA-OD methods, two object detectors, multiple adaptation tasks, and target-label budgets from 1% to 10%, RTSM consistently improves pure SFDA by 1.7 to 18.3 AP50. We then examine whether the same annotations can provide further gains by steering unlabeled self-training. To this end, we evaluate ten sparse-label feedback plugins covering pseudo-label selection, object completion, and optimization control, which yield limited and method-dependent gains over RTSM. These results reveal a bitter lesson for sparse-label SFDA-OD: simple supervision is hard to beat. RTSM therefore provides a simple yet effective anchor for sparse-label SFDA-OD.

cs.CV↗
arXiv2026

TrajRS: Towards Certified Robustness in Pedestrian Trajectory Prediction

The robustness of trajectory prediction models is crucial for developing safe autonomous driving systems. Adversarial attacks on trajectory prediction can significantly impair the accuracy of predicted trajectories, leading to hazardous driving behaviors. While heuristic defense strategies have been implemented to enhance the robustness of trajectory prediction models, these measures often fail against more sophisticated, targeted adversarial attacks. Hence, there is a pressing need to establish verifiable safety assurances for trajectory prediction models. In this paper, we extend the traditional Randomized Smoothing framework to "TrajRS", which provides a certified robust radius for smoothed trajectory predictors. We clarify and expand the formal definitions of robustness in trajectory prediction and tailor the practical TrajRS scheme specifically to "robustness for the optimal prediction" and "robustness for all possible predictions". An extensive set of experiments demonstrates that TrajRS effectively achieves robustness certification for all smoothed pedestrian trajectory predictors in this work.

cs.AI↗
arXiv2026

Open Problem: Is AdamW Effective Under Heavy-Tailed Noise?

AdamW is the de facto optimizer for training large language models (LLMs), yet the theory behind it still lives mostly in finite-variance regimes. This is increasingly unsatisfying, as empirical evidence indicates that stochastic gradient noise in LLM pretraining is typically heavy-tailed. Recent work shows that sign-based optimizers such as Lion and Muon achieve sharp heavy-tailed rates, and that AdaGrad can also converge under heavy-tailed noise. However, no rigorous convergence theory for AdamW has yet been established in this regime. Can AdamW converge under the same heavy-tailed assumptions, or does its second-moment accumulator create a genuine obstruction? We formulate this as an open problem, prove a positive weighted-metric benchmark, and give a corridor lower-bound mechanism showing how denominator memory can hide large gradients.

cs.LG↗
arXiv2026

Efficient Multinomial Logistic Bandit via Frequent Directions

This paper studies efficient online algorithms for multinomial logistic bandits (MLogB), where the feedback distribution over $K+1$ outcomes follows a multinomial logistic model of $d$-dimensional action vectors. A representative UCB-type algorithm, OFUL-MLogB, achieves a regret bound of $\tilde{\mathcal{O}}(Kd\sqrt{T})$, but still requires $\mathcal{O}(K^3d^3)$ time and $\mathcal{O}(K^2d^2)$ space per round due to parameter estimation and optimistic reward construction, which is prohibitive in high-dimensional settings. To address this limitation, we propose EOFD-MLogB, which integrates frequent directions matrix sketching into OFUL-MLogB. By maintaining a low-rank SVD sketch of the accumulated Hessian, constrained online Newton updates in parameter estimation and $Kd \times K$ spectral-norm computations in the reward bonus are reduced to one-dimensional root-finding tasks and $K \times K$ eigenvalue computations, respectively. This yields dominant per-round time complexity $\mathcal{O}(Kd(m+K)^2)$ and space complexity $\mathcal{O}(Kd(m+K))$, where $m \ll d$ is the sketch size. We further prove a regret bound of $\tilde{\mathcal{O}}(\Delta_T(Kd\ln\Delta_T+m)\sqrt{T})$, where the sketching error factor $\Delta_T$ is controlled by the $m$-truncated spectral tail of the Hessian. Thus, when the Hessian is approximately low-rank, the regret is close to that of OFUL-MLogB. Experiments validate the computational efficiency and competitive performance.

cs.LG↗
arXiv2026

Robust AI-Driven Discovery of Electronic Metal Phosphide Semiconductors

Metal phosphides have diverse bonding motifs and coordination environments, making them promising for optoelectronic and thermoelectric applications, but their chemical space remains underexplored. Here we report an AI-driven high-throughput discovery workflow that combines generative materials design, machine-learning interatomic potentials, and targeted density functional theory (DFT) calculations. ICSD-derived Wyckoff-site substitution and MatterGen-based conditional structure generation are used to expand the candidate space beyond existing phosphide databases. A domain-finetuned DPA3 machine-learning potential then enables efficient prescreening of thermodynamic and dynamical stability before DFT validation. This workflow identifies 3,574 previously unreported stable phosphide structures, including 196 semiconductors with HSE06 band gaps of 0-3.0 eV. By screening these new semiconductors together with experimentally known phosphide semiconductors, we identify 30 promising optoelectronic candidates and 26 promising thermoelectric candidates, including seven newly discovered optoelectronic materials and eight newly discovered thermoelectric materials. These results provide a candidate pool for experimental synthesis and show that combining generative AI with machine-learning interatomic potentials can accelerate the discovery of functional semiconductor materials.

cond-mat.mtrl-sci↗
arXiv2026

Stable Routing for Mixture-of-Experts in Class-Incremental Learning

Class-incremental learning (CIL) requires models to learn new classes sequentially while preserving prior knowledge. Recently, approaches that combine pre-trained models with mixture-of-experts (MoE) have received increasing attention in CIL: they typically expand experts during learning and employ a router to assign weights across experts. However, existing MoE methods often overlook routing drift induced by expert expansion. Once new experts are introduced, the router may reassign samples from earlier classes to newly added experts, thereby perturbing previously established expert compositions and causing interference even when old experts remain frozen. We argue that expandable MoE in CIL requires two complementary properties: stable old-class routing for knowledge preservation and sufficient capacity utilization for new-class adaptation. To this end, we propose Stable Routing for MoE (StaR-MoE), a routing-level framework for expandable MoE in CIL. By incorporating sensitivity-aware routing alignment, StaR-MoE aligns current old-class routing behavior with historical routing distributions through sensitivity-guided constraints. Complementarily, StaR-MoE introduces asymmetric capacity regularization to encourage effective utilization of the expanded expert pool without compromising class-specific routing specialization. Extensive experiments across four standard CIL benchmarks demonstrate that StaR-MoE consistently improves both average and last accuracy over state-of-the-art methods, highlighting the importance of stable routing.

cs.CV↗
arXiv2026

Resource-Constrained Robotic Planning in the face of Mixed Uncertainty

Robots operate under significant uncertainty, from quantifiable noise to unquantifiable unknowns, and must account for strict operational constraints, such as limited resources. In this paper, we consider the problem of synthesizing robust strategies to guide a robot's actions in fulfilling a given task, while ensuring the system never exhausts its resources. To solve this problem, we first model the robotic system as a Consumption Markov Decision Process with Set-valued Transitions(CMDPST), a unified framework modelling nondeterministic actions, quantifiable and unquantifiable uncertainty, and resource consumption. Then, we combine the CMDPST with the task specification, expressed as a Linear Temporal Logic over finite traces (LTLf ) formula. Lastly, we address the resource constrained optimal robust strategy synthesis problem, which aims to synthesize a strategy that maximizes the probability of satisfying the LTLf objective without resource exhaustion. Our solution involves two techniques: a direct unrolling-based method and a more efficient, optimized approach that leverages state-space pruning for better performance. Experiments on a warehouse transportation network show the effectiveness of the proposed solutions.

cs.RO↗
arXiv2026

When and Why SignSGD Outperforms SGD: A Theoretical Study Based on $\ell_1$-norm Lower Bounds

Sign-based optimization algorithms, such as SignSGD and Muon, have garnered significant attention for their remarkable performance in training large foundation models. Despite this empirical success, we still lack a theoretical understanding of when and why these sign-based methods outperform vanilla SGD. The core obstacle is that under standard smoothness and finite variance conditions, SGD is known to be minimax optimal for finding stationary points measured by $\ell_2$-norms, thereby fundamentally precluding any complexity gains for sign-based methods in standard settings. To overcome this barrier, we analyze sign-based optimizers leveraging $\ell_1$-norm stationarity, $\ell_\infty$-smoothness, and a separable noise model, which can better capture the coordinate-wise nature of signed updates. Under this distinct problem geometry, we derive matched upper and lower bounds for SignSGD and explicitly characterize the problem class in which SignSGD provably dominates SGD. Specifically, we compare the \emph{upper bound of SignSGD} with the \emph{lower bound of SGD}, illustrating that SignSGD effectively reduces the complexity by a factor of $d$ under \emph{sparse noise}, where $d$ is the problem dimension. Furthermore, we elevate this framework to the matrix domain, providing an equivalent optimal lower bound for the Muon optimizer, proving that extending the sign operator to matrices preserves this optimal scaling with dimensionality. Finally, we bridge our theoretical bounds to practice, demonstrating that the theoretical superiority of SignSGD accurately predicts its faster convergence during the pretraining of a 124M parameter GPT-2 model.

cs.LG↗
arXiv2026

Towards Fully Parameter-Free Stochastic Optimization: Grid Search with Self-Bounding Analysis

Parameter-free stochastic optimization aims to design algorithms that are agnostic to the underlying problem parameters while still achieving convergence rates competitive with optimally tuned methods. While some parameter-free methods do not require the specific values of the problem parameters, they still rely on prior knowledge, such as the lower or upper bounds of them. We refer to such methods as ``partially parameter-free''. In this work, we target achieving ``fully parameter-free'' methods, i.e., the algorithmic inputs do not need to satisfy any unverifiable condition related to the true problem parameters. We propose a powerful and general grid search framework, named \textsc{Grasp}, with a novel self-bounding analysis technique that effectively determines the search ranges of parameters, in contrast to previous work. Our method demonstrates generality in: (i) the non-convex case, where we propose a fully parameter-free method that achieves near-optimal convergence rate, up to logarithmic factors; (ii) the convex case, where our parameter-free methods are competitive with strong performance in terms of acceleration and universality. Finally, we contribute a sharper guarantee for the model ensemble, a final step of the grid search framework, under interpolated variance characterization.

cs.LG↗