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Tiejun Li

Publications and source records attributed to Tiejun Li.

At least 19 recordsLinked to original sources

Gradient-Update Mismatch: Rethinking Conflict-Free Training of Physics-Informed Neural Networks

Training Physics-Informed Neural Networks (PINNs) requires jointly optimizing physics residual and initial/boundary condition loss terms, which often induce conflicting gradients. Gradient surgery methods mitigate this issue by constructing directions from loss-specific gradients to reduce conflict before optimizer transformation. However, even when the constructed direction is conflict-free, this property may not be preserved after optimizer transformation. Let $a_t$ denote the direction constructed by gradient surgery, $u_t$ the optimizer proposal, and $\mathcal{C}_t$ the conflict-free cone induced by the loss-specific gradients. We show that modern optimizers can transform $a_t$ through mechanisms such as historical state, adaptive scaling, preconditioning, or decoupled weight decay, so $a_t \in \mathcal{C}_t$ does not generally imply $u_t \in \mathcal{C}_t$. We refer to this optimizer-induced discrepancy in conflict-freeness between $a_t$ and $u_t$ as Gradient-Update Mismatch (GUM). Accordingly, we propose Gradient-Update Alignment (GUA), which projects $u_t$ onto $\mathcal{C}_t$ to obtain the aligned update $p_t$ and applies $p_t$ to the parameters. When the optimizer maintains internal state, GUA further adjusts this state toward targets reconstructed from the applied update. We conduct extensive experiments and find that GUM is widespread across momentum, adaptive, and curvature-based optimizers, with conflict rates reaching up to 86.3%. Across all PINN settings, GUA achieves conflict-free applied updates and consistently improves various gradient surgery methods, reducing the relative $L_2$ error by up to 98.2% in individual settings. Data and code are available at https://github.com/JingXiao10/GUA.

cs.LG

C2P-Cache: Scalable GPU L1 Cache Sharing via Concurrent Candidate Pruning

Modern GPUs rely on private per-SM L1 caches and a shared L2 cache, but this organization obscures cross-SM reuse: an L1 miss is typically forwarded to L2 even when the requested line already resides in a peer L1 cache, leading to redundant L2 access. Prior GPU L1-sharing designs attempt to recover such reuse through exact or broad remote-hit searches, which become increasingly difficult to scale and can interfere with the critical L1 miss path under high concurrency. %miss handling as more caches participate and more misses arrive concurrently. We observe that eliminating redundant L2 accesses does not require exact, chip-wide knowledge of private L1 contents. Instead, it requires only sufficient visibility to sharply narrow down a small set of candidate caches, leaving exact confirmation to a much smaller number of L1s. Based on this insight, we propose C2P-Cache, a scalable GPU L1-sharing mechanism that transforms remote-hit discovery from a chip-wide exact search problem into a lightweight filtering-and-confirmation process. C2P-Cache maintains compact Bloom-filter-based snapshots of private L1 tags, performs parallel chip-wide candidate filtering, and selectively probes only a small number of likely peer caches. To sustain high concurrency, C2P-Cache organizes filtering as bit-sliced matching over a banked and replicated snapshot matrix, enabling efficient, parallel processing of many concurrent misses without interfering with normal L1 accesses. Across a wide range of GPU workloads, C2P-Cache improves instructions per cycle (IPC) by up to 49.7\% and by 23.5\% on average for applications with high remote-L1 reuse and strong sensitivity to L2 latency, demonstrating that lightweight, scalable filtering can effectively unlock cross-SM reuse with modest overhead.

cs.AR

iSMART: An Iterative Sampling-and-Regression Technique for Solving Martingale-Based PDEs

We propose the {\bf i}terative {\bf S}a{\bf M}pling-{\bf A}nd-{\bf R}egression {\bf T}echnique (iSMART) for high-dimensional martingale-based partial differential equations (PDEs) in this paper. By leveraging the $L^2$-projection property of conditional expectation and adopting the stop-gradient technique, iSMART reformulates the continuous martingale condition derived from PDEs into a sequence of tractable sampling-regression problems within an iterative framework. This approach relies solely on standard SDE path simulation and plain squared-error loss minimization, completely bypassing the need for adversarial optimization or nested expectation estimation in previous methods. iSMART accommodates linear, semi-linear, and fully nonlinear martingale-based PDEs within a unified iterative procedure. In particular, for fully nonlinear Hamilton-Jacobi-Bellman (HJB) equations, a freezing-and-compensating technique is introduced to strategically shift a portion of the nonlinearity into the SDE drift, thereby improving the convergence behavior of the iterations. Numerous numerical experiments on linear reaction-diffusion equations with sharp gradients, semilinear Burgers-type equations, and fully nonlinear HJB equations demonstrate the accuracy, efficiency, and robustness of the proposed approach in various high dimensions.

math.NA

ST-DDA: Dynamic Channel Estimation in the Doppler-Delay-Angle Domain via Sparse Subspace Tracking for TDD Systems

Accurate full-band channel acquisition in frequency-hopping time-division duplex (TDD) systems is challenging because each sounding slot observes only a limited frequency subband, while conventional single-slot recovery cannot fully exploit historical observations. We propose ST-DDA, an online sparse-subspace tracking framework for latest-slot reconstruction in the Doppler--delay--angle (DDA) domain. We first show that the Doppler-domain representation remains energy-concentrated under moderate channel variation, thereby supporting windowed DDA-domain sparse recovery. A local stability analysis further shows that the substantial overlap between adjacent windows enables the preceding-window estimate to warm-start each window-specific recovery problem, allowing the optimization progress to be carried across slots under a fixed per-slot iteration budget. For computational tractability, ST-DDA employs the alternating subspace method, which restricts the regularized least-squares fidelity updates to support-induced subspaces, together with position-encoded convolutional reweighting that exploits local angular and Doppler structures. Experiments show that reweighted ST-DDA achieves more accurate and reliable reconstruction than dynamic compressed-sensing baselines, particularly for longer sounding intervals and larger frequency-hopping periods, while maintaining comparable per-slot runtime.

eess.SP

Full-field prediction for engineering-scale three-dimensional aircraft with multigrid-hierarchical learning

High-fidelity computational fluid dynamics is essential for aerospace design, but engineering-scale simulations of practical three-dimensional aircraft remain computationally expensive. Learning-based flow-field initialization can improve efficiency by reducing the numerical distance between the initial and converged solutions, yet existing deep learning approaches remain difficult to scale to large three-dimensional aircraft flows with multiscale regional heterogeneity. Most prior studies therefore focus on two-dimensional problems, surface quantities, integral aerodynamic coefficients, or simplified three-dimensional cases with limited grid resolution.Here we propose MHLF, a multigrid-hierarchical learning framework for accelerating engineering-scale aircraft flow simulations while preserving high-fidelity numerical accuracy. MHLF combines a topologically consistent geometric multigrid representation with a hierarchical strategy that captures regional flow heterogeneity during both prediction and subsequent CFD correction. Across three engineering-scale aircraft cases spanning Mach 0.15 to 6.0 and covering subsonic, transonic and supersonic regimes, MHLF accelerates convergence without sacrificing flow-field accuracy, achieving a 3 to 8 times efficiency improvement over conventional initialization. These results demonstrate practical full-flow-field prediction for large three-dimensional aircraft within the CFD domain and provide a foundation for data-driven acceleration of high-fidelity aircraft flow simulation.

physics.flu-dyn

CrystalREPA: Transferring Physical Priors from Universal MLIPs to Crystal Generative Models

Crystal generative models mainly learn what stable crystals look like, with little explicit supervision for what makes them stable. We reveal a substantial representation gap between state-of-the-art crystal generative models and pretrained universal machine learning interatomic potentials (MLIPs) via energy probing, and show this gap can be closed by a simple training-time alignment. We propose Crystal REPresentation Alignment (CrystalREPA), a plug-and-play framework that aligns the atom-wise hidden states of generative encoders with frozen MLIP representations through an element-aware contrastive objective, transferring stability-aware atomistic priors with marginal training overhead and no additional inference cost. Across three generative frameworks, ten MLIP teachers, and two benchmark datasets, CrystalREPA consistently improves the thermodynamic stability, structural validity, and structural fidelity of generated crystals. Equally important, we find that an MLIP's transfer effectiveness is poorly predicted by its accuracy on standard leaderboards (e.g., Matbench Discovery) but strongly predicted by the distinguishability of its atom-wise representation space, yielding a practical, accuracy-independent criterion for selecting MLIP teachers for generative transfer.

cond-mat.mtrl-sci

FES-FM: Free Energy Surface Sampling via Reduced Flow Matching

Sampling the distribution of collective variables (CVs) and estimating the associated free energy surface are crucial problems in statistical physics, as they underpin a better understanding of chemical reactions and conformational transitions. Traditional methods usually rely on simulations in high-dimensional configuration space and project the resulting configurations onto the CV space. To improve sampling speed, we propose FES-FM, a reduced flow matching (FM) method for free energy surface (FES) sampling. We train a dynamical transport map in the CV space, thereby enabling direct sampling of CV distributions and reconstruction of the corresponding free energy surface. For many-particle systems, we construct a prior distribution based on the Hessian at a local minimum of the potential, which ensures both rotation-translation invariance and physically meaningful configurations. We evaluate the proposed method across a variety of potential functions and collective variables, including alanine dipeptide in implicit solvent as a molecular benchmark. Comparative experiments demonstrate that our approach significantly improves sampling speed while maintaining accuracy.

cs.LG

DDA-Net: Accurate TDD Channel Estimation via Deep Unfolding the Doppler-Delay-Angle Representation of Channel Signals

In TDD massive MIMO systems, channel estimation under sparse frequency-hopping pilots is challenging: each snapshot captures only one narrow pilot block that hops across frequency, with tens of milliseconds between adjacent snapshots. Finite-window leakage and off-grid effects weaken the ideal Doppler-delay-angle (DDA) sparsity, limiting both classical sparse recovery and purely data-driven approaches lacking an explicit structured transform-domain model. We propose DDA-Net, a model-driven 3D deep unfolding network for joint multi-snapshot channel state reconstruction. DDA-Net integrates an ADMM-based formulation with a closed-form data-consistency update that avoids tensor inversion, a lightweight Doppler-domain learned prior, and delay oversampling to mitigate basis mismatch. It consistently outperforms strong baselines across three channel settings from 3GPP TR 38.901: UMa-NLOS, UMi-NLOS, and CDL-B. Ablations confirm that window-level 3D processing and explicit Doppler modeling yield target-dependent improvements. With minimal target-domain fine-tuning, the UMa-pretrained model surpasses both its zero-shot version and counterparts trained from scratch with the same number of target-domain samples. The Doppler-domain design proves consistently superior to its time-domain equivalent, with a wider margin after fine-tuning. These results demonstrate that combining exact physical data consistency with a learned DDA-domain prior is an effective and sample-efficient approach to channel state acquisition under sparse frequency-hopping pilots.

eess.SP

Covering-radius and Collinearity- Minimizing Pilots for Channel Estimation in TDD Systems

This letter studies pilot design for orthogonal frequency-division multiplexing-based time-division duplex (TDD) systems under a sliding-window latest-slot recovery framework that jointly exploits delay-Doppler sparsity across recent slots. Under contiguous-subband and fairness constraints, this viewpoint naturally leads to a geometry-aware time-frequency joint pilot assignment. We show that effective patterns should balance grid coverage and redundant-collinearity suppression, with an additional symmetry-avoidance refinement when complete collinearity elimination is infeasible. Based on these principles, we formulate a mixed-integer construction method compatible with practical TDD allocation. Numerical results show that minimum-coverage-radius and collinearity-control (MCC) pattern improves both surrogate geometry metrics and latest-slot recovery performance.

cs.IT

NeuroPDE+: A Scalable Neuromorphic PDE Accelerator Based on Spintronic and Ferroelectric Devices

The pursuit of high-performance PDE solvers rests on three fundamental challenges: (i) the curse of dimensionality in kinetic and financial equations, (ii) the poor extrapolation of purely data-driven surrogates, and (iii) the widening gap between algorithm design and hardware specialization. To overcome these challenges, we present NeuroPDE+, a scalable neuromorphic PDE solver design based on spintronic and ferroelectric devices for accelerating PDE solutions. NeuroPDE+ consists of two dedicated units: a diffusion tracking unit (DTU), which emulates random walks on Markov chains through activations between hardware neurons, and a scattering tracking unit (STU), which samples non-local jumps via a multi-level probability tree. System-level simulations suggest that NeuroPDE+ achieves a squared error below 1e-2 in steady-state heat equation and particle transport problems. Simulation results further indicate that the DTU achieves up to a 315x performance gain over previous neuromorphic processors, and that the STU achieves a 1000x speedup compared to a general-purpose CPU. Co-designing algorithm and hardware with intrinsic stochasticity and non-volatile in-memory computing, NeuroPDE+ preliminarily explores a new paradigm for efficient and scalable neuromorphic PDE solvers. This approach could pave the way for probabilistic computing architectures in large-scale scientific simulations.

cs.AR

Prior-Guided Symbolic Regression: Towards Scientific Consistency in Equation Discovery

Symbolic Regression (SR) aims to discover interpretable equations from observational data, with the potential to reveal underlying principles behind natural phenomena. However, existing approaches often fall into the Pseudo-Equation Trap: producing equations that fit observations well but remain inconsistent with fundamental scientific principles. A key reason is that these approaches are dominated by empirical risk minimization, lacking explicit constraints to ensure scientific consistency. To bridge this gap, we propose PG-SR, a prior-guided SR framework built upon a three-stage pipeline consisting of warm-up, evolution, and refinement. Throughout the pipeline, PG-SR introduces a prior constraint checker that explicitly encodes domain priors as executable constraint programs, and employs a Prior Annealing Constrained Evaluation (PACE) mechanism during the evolution stage to progressively steer discovery toward scientifically consistent regions. Theoretically, we prove that PG-SR reduces the Rademacher complexity of the hypothesis space, yielding tighter generalization bounds and establishing a guarantee against pseudo-equations. Experimentally, PG-SR outperforms state-of-the-art baselines across diverse domains, maintaining robustness to varying prior quality, noisy data, and data scarcity.

cs.LG

WFR-MFM: One-Step Inference for Dynamic Unbalanced Optimal Transport

Reconstructing dynamical evolution from limited observations is a fundamental challenge in single-cell biology, where dynamic unbalanced optimal transport provides a principled framework for modeling coupled transport and mass variation. However, existing approaches rely on trajectory simulation at inference time, making inference a key bottleneck for scalable applications. In this work, we propose a mean-flow framework for unbalanced flow matching that summarizes both transport and mass-growth dynamics over arbitrary time intervals using mean velocity and mass-growth fields, enabling fast one-step generation without trajectory simulation. To solve dynamic unbalanced optimal transport under the Wasserstein-Fisher-Rao geometry, we further build on this framework to develop Wasserstein-Fisher-Rao Mean Flow Matching (WFR-MFM). Across synthetic and real single-cell RNA sequencing datasets, WFR-MFM achieves orders-of-magnitude faster inference than a range of existing baselines while maintaining high predictive accuracy, and enables efficient perturbation response prediction on large synthetic datasets with thousands of conditions.

cs.LG

Multi-Task Fine-Tuning Enables Robust Out-of-Distribution Generalization in Atomistic Models

Accurate de novo molecular and materials design requires structure-property models that generalize beyond known regimes. Although pretrained atomistic models achieve strong in-distribution accuracy after fine-tuning, their reliability under out-of-distribution (OOD) conditions remains unclear. We identify a critical failure mode in downstream adaptation: standard fine-tuning induces representation collapse, erasing pretrained chemical and structural priors and severely degrading OOD performance. To address this limitation, we propose multi-task fine-tuning (MFT), which jointly optimizes downstream property prediction with a physically grounded force-field objective inherited from pretraining. This approach preserves essential chemical priors while enabling task-specific adaptation. Across molecular and materials benchmarks, MFT consistently improves OOD generalization, approaching the theoretical limit set by in-distribution accuracy, while outperforming standard fine-tuning, training from scratch, and state-of-the-art task-specific models. These results establish safe adaptation as a central requirement for large atomistic models and position MFT as a practical and data-efficient pathway toward robust molecular and materials discovery.

physics.comp-ph

WFR-FM: Simulation-Free Dynamic Unbalanced Optimal Transport

The Wasserstein-Fisher-Rao (WFR) metric extends dynamic optimal transport (OT) by coupling displacement with change of mass, providing a principled geometry for modeling unbalanced snapshot dynamics. Existing WFR solvers, however, are often unstable, computationally expensive, and difficult to scale. Here we introduce WFR Flow Matching (WFR-FM), a simulation-free training algorithm that unifies flow matching with dynamic unbalanced OT. Unlike classical flow matching which regresses only a transport vector field, WFR-FM simultaneously regresses a vector field for displacement and a scalar growth rate function for birth-death dynamics, yielding continuous flows under the WFR geometry. Theoretically, we show that minimizing the WFR-FM loss exactly recovers WFR geodesics. Empirically, WFR-FM yields more accurate and robust trajectory inference in single-cell biology, reconstructing consistent dynamics with proliferation and apoptosis, estimating time-varying growth fields, and applying to generative dynamics under imbalanced data. It outperforms state-of-the-art baselines in efficiency, stability, and reconstruction accuracy. Overall, WFR-FM establishes a unified and efficient paradigm for learning dynamical systems from unbalanced snapshots, where not only states but also mass evolve over time. The Python code is available at https://github.com/QiangweiPeng/WFR-FM.

cs.LG

NeuroPDE: A Neuromorphic PDE Solver Based on Spintronic and Ferroelectric Devices

In recent years, new methods for solving partial differential equations (PDEs) such as Monte Carlo random walk methods have gained considerable attention. However, due to the lack of hardware-intrinsic randomness in the conventional von Neumann architecture, the performance of PDE solvers is limited. In this paper, we introduce NeuroPDE, a hardware design for neuromorphic PDE solvers that utilizes emerging spintronic and ferroelectric devices. NeuroPDE incorporates spin neurons that are capable of probabilistic transmission to emulate random walks, along with ferroelectric synapses that store continuous weights non-volatilely. The proposed NeuroPDE achieves a variance of less than 1e-2 compared to analytical solutions when solving diffusion equations, demonstrating a performance advantage of 3.48x to 315x speedup in execution time and an energy consumption advantage of 2.7x to 29.8x over advanced CMOS-based neuromorphic chips. By leveraging the inherent physical stochasticity of emerging devices, this study paves the way for future probabilistic neuromorphic computing systems.

cs.AR

Variational Regularized Unbalanced Optimal Transport: Single Network, Least Action

Recovering the dynamics from a few snapshots of a high-dimensional system is a challenging task in statistical physics and machine learning, with important applications in computational biology. Many algorithms have been developed to tackle this problem, based on frameworks such as optimal transport and the Schr\"odinger bridge. A notable recent framework is Regularized Unbalanced Optimal Transport (RUOT), which integrates both stochastic dynamics and unnormalized distributions. However, since many existing methods do not explicitly enforce optimality conditions, their solutions often struggle to satisfy the principle of least action and meet challenges to converge in a stable and reliable way. To address these issues, we propose Variational RUOT (Var-RUOT), a new framework to solve the RUOT problem. By incorporating the optimal necessary conditions for the RUOT problem into both the parameterization of the search space and the loss function design, Var-RUOT only needs to learn a scalar field to solve the RUOT problem and can search for solutions with lower action. We also examined the challenge of selecting a growth penalty function in the widely used Wasserstein-Fisher-Rao metric and proposed a solution that better aligns with biological priors in Var-RUOT. We validated the effectiveness of Var-RUOT on both simulated data and real single-cell datasets. Compared with existing algorithms, Var-RUOT can find solutions with lower action while exhibiting faster convergence and improved training stability. Our code is available at https://github.com/ZerooVector/VarRUOT.

cs.LG

Modeling Cell Dynamics and Interactions with Unbalanced Mean Field Schr\"odinger Bridge

Modeling the dynamics from sparsely time-resolved snapshot data is crucial for understanding complex cellular processes and behavior. Existing methods leverage optimal transport, Schr\"odinger bridge theory, or their variants to simultaneously infer stochastic, unbalanced dynamics from snapshot data. However, these approaches remain limited in their ability to account for cell-cell interactions. This integration is essential in real-world scenarios since intercellular communications are fundamental life processes and can influence cell state-transition dynamics. To address this challenge, we formulate the Unbalanced Mean-Field Schr\"odinger Bridge (UMFSB) framework to model unbalanced stochastic interaction dynamics from snapshot data. Inspired by this framework, we further propose CytoBridge, a deep learning algorithm designed to approximate the UMFSB problem. By explicitly modeling cellular transitions, proliferation, and interactions through neural networks, CytoBridge offers the flexibility to learn these processes directly from data. The effectiveness of our method has been extensively validated using both synthetic gene regulatory data and real scRNA-seq datasets. Compared to existing methods, CytoBridge identifies growth, transition, and interaction patterns, eliminates false transitions, and reconstructs the developmental landscape with greater accuracy. Code is available at: https://github.com/zhenyiizhang/CytoBridge-NeurIPS.

cs.LG

Improving the Euclidean Diffusion Generation of Manifold Data by Mitigating Score Function Singularity

Euclidean diffusion models have achieved remarkable success in generative modeling across diverse domains, and they have been extended to manifold cases in recent advances. Instead of explicitly utilizing the structure of special manifolds as studied in previous works, in this paper we investigate direct sampling of the Euclidean diffusion models for general manifold-structured data. We reveal the multiscale singularity of the score function in the ambient space, which hinders the accuracy of diffusion-generated samples. We then present an elaborate theoretical analysis of the singularity structure of the score function by decomposing it along the tangential and normal directions of the manifold. To mitigate the singularity and improve the sampling accuracy, we propose two novel methods: (1) Niso-DM, which reduces the scale discrepancies in the score function by utilizing a non-isotropic noise, and (2) Tango-DM, which trains only the tangential component of the score function using a tangential-only loss function. Numerical experiments demonstrate that our methods achieve superior performance on distributions over various manifolds with complex geometries.

cs.LG