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Xingyu Guo

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Published work

12 published item(s)

preprint2026arXiv

Are Universal Potentials Ready for Alkali-Ion Battery Kinetics?

Accelerating alkali-ion battery discovery requires accurate modeling of atomic-scale kinetics, yet the reliability of universal machine learning interatomic potentials (uMLIPs) in capturing these high-energy landscapes remains uncertain. Here, we systematically benchmark state-of-the-art uMLIPs, including M3GNet, CHGNet, MACE, SevenNet, GRACE, and Orb, against DFT baselines for cathodes and solid electrolytes. We find that the Orb-v3 family excels in static migration barrier predictions (MAE $\approx$ 75--111 meV), driven primarily by architectural refinements. Conversely, for dynamic transport, the GRACE model trained on the OMat24 dataset demonstrates superior fidelity in reproducing ion diffusivities and structural correlations. Our results reveal that while architectural sophistication (e.g., equivariance) is beneficial, the inclusion of high-temperature, non-equilibrium training data is the dominant driver of kinetic accuracy. These findings establish that modern uMLIPs are sufficiently robust to serve as zero-shot surrogates for high-throughput kinetic screening of next-generation energy storage materials.

preprint2026arXiv

SynGR: Unleashing the Potential of Cross-Modal Synergy for Generative Recommendation

Generative Recommendation (GR) has emerged as a promising paradigm by formulating item recommendation as a sequence-to-sequence generation task over item identifiers. Recent studies have incorporated multimodal signals to provide richer token-level evidence for generation. However, existing approaches largely rely on alignment-centric fusion and underexplore synergistic information across modalities. In practice, synergistic information plays a critical role in capturing emergent item properties that cannot be inferred from any single modality alone. Such properties encode intrinsic item semantics and guide user preferences, enabling models to move beyond surface-level feature matching. To address this limitation, we propose \textbf{SynGR}, a synergistic generative recommendation framework that explicitly encourages the exploitation of cross-modal dependencies during generation. By constraining overreliance on dominant modalities, SynGR enables the model to capture emergent item semantics beyond shared or modality-specific signals. Extensive experiments across three benchmark datasets demonstrate that SynGR achieves superior performance.

preprint2022arXiv

Casimir effect in kinetic theory

We study Casimir effect in equilibrium and non-equilibrium photon gas in the frame of quantum kinetic theory for $U(1)$ gauge field. We derive first the transport, constraint and gauge fixing equations for the photon number distribution from Maxwell's equations, and then calculate the energy variation and Casimir force for a finite system by considering boundary condition on the surface of the system. The Casimir force in vacuum is suppressed by the thermal motion of photons in equilibrium state, when considering two adiabatic plates. In non-equilibrium state, the photon induced Casimir force oscillates and decays with time and finally disappears.

preprint2022arXiv

The Intercalation Chemistry of the Disordered RockSalt Li3V2O5 Anode from Cluster Expansions and Machine Learning Interatomic Potentials

Disordered rocksalt (DRX) Li3V2O5 is a promising candidate for anode in rechargeable lithium-ion batteries because of its ideal low voltage, high rate capability, and superior cycling stability. Herein, we presents a comprehensive study of intercalation chemistry of the DRX-Li3V2O5 anode using density functional theory calculations combined with machine learning cluster expansions and interatomic potentials. The predicted voltage profile of the disordered Li3V2O5 anode at room temperature based on Monte Carlo simulations with a fitted cluster expansion model is in excellent agreement with experiments. In contrast to previous DFT results, we find that Li ions predominately intercalate into tetrahedral sites during charging, while the majority of Li and V ions at octahedral sites remain stable. In addition, MD simulations with a fitted moment tensor potential attribute the fast-charging capability of DRX-Li3V2O5 to the facile diffusivity of Li+ via tetrahedral - octahedral - tetrahedral pathway. We further suggest tuning the Li:V ratio as a means to trade off increased lithiation capacity and decreased anode voltage in this system. This work provides in-depth insights into the high-performance DRX-Li3V2O5 anode, and paves the way to the discovery of other disordered anode materials.

preprint2021arXiv

Tripartite Entanglement and Quantum Correlation

We provide an analytical tripartite-study from the generalized $R$-matrix. It provides the upper bound of the maximum violation of Mermin's inequality. For a generic 2-qubit pure state, the concurrence or $R$-matrix characterizes the maximum violation of Bell's inequality. Therefore, people expect that the maximum violation should be proper to quantify Quantum Entanglement. The $R$-matrix gives the maximum violation of Bell's inequality. For a general 3-qubit state, we have five invariant entanglement quantities up to local unitary transformations. We show that the five invariant quantities describe the correlation in the generalized $R$-matrix. The violation of Mermin's inequality is not a proper diagnosis due to the non-monotonic behavior. We then classify 3-qubit quantum states. Each classification quantifies Quantum Entanglement by the total concurrence. In the end, we relate the experiment correlators to Quantum Entanglement.

preprint2020arXiv

Magnetic Field in the Charged Subatomic Swirl

We report a novel relation between rotation and magnetic field in a charged fluid system: there is naturally a magnetic field along the direction of fluid vorticity due to the currents associated with the swirling charges. This general connection is demonstrated using a fluid vortex. Applying the idea to heavy ion collisions we propose a new mechanism for generating in-medium magnetic field with a relatively long lifetime. We estimate the magnitude of this new magnetic field in the Au-Au colliding systems across a wide span of collisional beam energy. Such a magnetic field is found to increase rapidly toward lower beam energy and could account for a significant amount of the experimentally observed global polarization difference between hyperons and anti-hyperons.

preprint2020arXiv

Mass Correction to Chiral Kinetic Equations

We study fermion mass correction to chiral kinetic equations in electromagnetic fields. Different from the chiral limit where fermion number density is the only independent distribution, the number and spin densities are coupled to each other for massive fermion systems. To the first order in $\hbar$, we derived the quantum correction to the classical on-shell condition and the Boltzmann-type transport equations. To the linear order in the fermion mass, the mass correction does not change the structure of the chiral kinetic equations and behaves like additional collision terms. While the mass correction exists already at classical level in general electromagnetic fields, it is only a first order quantum correction in the study of chiral magnetic effect.

preprint2020arXiv

Massless Limit of Transport Theory for Massive Fermions

We studied the $m=0$ limit of different components of Wigner functions for massive fermions. Comparing with the chiral kinetic theory, we separated the vanishing part and non-vanishing part for vector and axial vector components, up to the first order of $\hbar$. Then we discussed the possible physical meaning of the vanishing and non-vanishing parts, and their different behavior at thermal equilibrium.

preprint2020arXiv

Spin Hydrodynamic Generation in the Charged Subatomic Swirl

Recently there have been significant interests in the spin hydrodynamic generation phenomenon from multiple disciplines of physics. Such phenomenon arises from global polarization effect of microscopic spin by macroscopic fluid rotation and is expected to occur in the hot quark-gluon fluid (the ``subatomic swirl'') created in relativistic nuclear collisions. This was indeed discovered in experiments which however revealed an intriguing puzzle: a polarization difference between particles and anti-particles. We suggest a novel application of a general connection between rotation and magnetic field: a magnetic field naturally arises along the fluid vorticity in the charged subatomic swirl. We establish this mechanism as a new way for generating long-lived in-medium magnetic field in heavy ion collisions. Due to its novel feature, this new magnetic field provides a nontrivial explanation to the puzzling observation of a difference in spin hydrodynamic generation for particles and anti-particles in heavy ion collisions.

preprint2015arXiv

Magnetic Field Effect on Charmonium Production in High Energy Nuclear Collisions

It is important to understand the strong external magnetic field generated at the very beginning of high energy nuclear collisions. We study the effect of the magnetic field on the charmonium yield and anisotropic distribution in Pb+Pb collisions at the LHC energy. The time dependent Schrödinger equation is employed to describe the motion of $c\bar{c}$ pairs. We compare our model prediction of non- collective anisotropic parameter $v_2$ of $J/ψ$s with CMS data at high transverse momentum. This is the first attempt to measure the magnetic field in high energy nuclear collisions.

preprint2013arXiv

Flavor Dependence of Meson Melting Temperature in Relativistic Potential Model

We study the melting temperature of heavy mesons in the hot medium of light quarks. By solving the covariant Schrödinger equations at finite temperature for mesons $D$, $ϕ$ and $J/ψ$, we obtained the temperature dependence of their masses, binding energies and averaged sizes and found the flavor dependence of the melting temperature: $T_D \simeq T_ϕ< T_{J/ψ}$. The sequential melting temperature can explain the difference in meson elliptic flow observed in heavy ion collisions.

preprint2012arXiv

Relativistic Correction to Charmonium Dissociation Temperature

By solving the covariant relativistic Schrödinger equations for a pair of heavy quarks, we obtained the wave functions for the ground and excited quarkonium states at finite temperature. In comparison with the non-relativistic calculation, the $J/ψ$ dissociation temperature determined by the infinity size or zero binding energy of the system increases $7%-13%$, when the central potential varies between the free energy and internal energy.